cod-hkl-tags.tsv

_(i)_f_calc_maximum	0.002	1	1.00	1	1 2012219_Fobs 78.70
_(i)_f_squared_multiplier	0.002	1	1.00	1	1 2012219_Fobs 1.000
_(i)_refln_list_code	0.002	1	1.00	1	1 2012219_Fobs 4
_(i)_title	0.002	1	1.00	1	1 2012219_Fobs Benzimidazolium 3-nitrobenzoate
_(ii)_f_calc_maximum	0.002	1	1.00	1	1 2012220_Fobs 150.01
_(ii)_f_squared_multiplier	0.002	1	1.00	1	1 2012220_Fobs 1.000
_(ii)_refln_list_code	0.002	1	1.00	1	1 2012220_Fobs 4
_(ii)_title	0.002	1	1.00	1	1 2012220_Fobs Benzimidazolium 4-nitrobenzoate
_(iii)_f_calc_maximum	0.002	1	1.00	1	1 2012221_Fobs 180.01
_(iii)_f_squared_multiplier	0.002	1	1.00	1	1 2012221_Fobs 1.000
_(iii)_refln_list_code	0.002	1	1.00	1	1 2012221_Fobs 4
_(iii)_title	0.002	1	1.00	1	1 2012221_Fobs Benzotriazole 3-nitrobenzoic acid clathrate
_(iv)_f_calc_maximum	0.002	1	1.00	1	1 2012222_Fobs 216.15
_(iv)_f_squared_multiplier	0.002	1	1.00	1	1 2012222_Fobs 1.000
_(iv)_refln_list_code	0.002	1	1.00	1	1 2012222_Fobs 4
_(iv)_title	0.002	1	1.00	1	1 2012222_Fobs Imidazolium 3-nitrobenzoate
_(v)_f_calc_maximum	0.002	1	1.00	1	1 2012223_Fobs 111.86
_(v)_f_squared_multiplier	0.002	1	1.00	1	1 2012223_Fobs 1.000
_(v)_refln_list_code	0.002	1	1.00	1	1 2012223_Fobs 4
_(v)_title	0.002	1	1.00	1	1 2012223_Fobs Imidazolium 4-nitrobenzoate
_[local]_cod_data_source_block	0.010	1	1.00	1	1 3000023 an205	1 3000022 an217a_2	1 3000021 niperdmtp	1 3000020 coperdmtp	1 3000019 an486	1 3000018 an410
_[local]_cod_data_source_file	0.010	1	1.00	1	1 3000022 Compound5.fcf	1 3000023 Compound6.fcf	1 3000020 Compound3.fcf	1 3000019 Compound2.fcf	1 3000021 Compound4.fcf	1 3000018 Compound1.fcf
_atom_site_B_iso_or_equiv	0.005	16	68.67	121	69 2105812 3.19(16)	52 2105812 2.65(13)	34 2105811 4.63(16)	33 2105811 3.86(13)	16 2108856 1.88(15)	1 2105811 7.53(24)	1 2105811 4.32(20)
_atom_site_Fourier_wave_vector_seq_id	0.007	2	3.00	4	4 2100429_Fobs 2	4 2100429_Fobs 1	3 2108691 3	1 2108691 0
_atom_site_Fourier_wave_vector_x	0.002	2	2.00	2	2 2100429_Fobs 0.30720
_atom_site_Fourier_wave_vector_y	0.002	2	2.00	2	1 2100429_Fobs -0.30720	1 2100429_Fobs 0.30720
_atom_site_Fourier_wave_vector_z	0.002	2	2.00	2	2 2100429_Fobs 0.00000
_atom_site_U_Fourier_atom_site_label	0.007	12	27.00	36	48 2108691 Bi	12 2108691 O1	12 2108691 I	12 2100429_Fobs K	12 2100429_Fobs Sr2	12 2100429_Fobs Ba
_atom_site_U_Fourier_param_cos	0.007	12	27.00	36	108 2100429_Fobs {-0.0586 - 0.0921}	/43	38 2108691 0	6 2100429_Fobs 0.01438(15)	6 2100429_Fobs 0.00063(12)	6 2100429_Fobs -0.00890(14)	6 2100429_Fobs 0.00021(13)	3 2100429_Fobs 0.00600(17)
_atom_site_U_Fourier_param_sin	0.007	12	27.00	36	69 2100429_Fobs 0	6 2100429_Fobs -0.01454(16)	6 2100429_Fobs -0.00077(12)	3 2100429_Fobs -0.00068(18)	3 2100429_Fobs 0.00068(18)	3 2100429_Fobs 0.01362(19)	3 2100429_Fobs 0.01199(16)	3 2100429_Fobs -0.01199(16)	3 2100429_Fobs -0.0014(2)	1 2108691 -0.0068(5)	1 2300698 0.00306(15)	1 2300699 -0.0016(2)	1 2300698 -0.0017(2)	1 2108691 -0.001(7)	1 2300699 -0.00517(19)	1 2108691 -0.0077(6)	1 2300698 -0.007(3)	1 2300698 -0.0009(3)
_atom_site_U_Fourier_tens_elem	0.007	12	27.00	36	18 2100429_Fobs U23	18 2100429_Fobs U13	18 2100429_Fobs U12	18 2100429_Fobs U33	18 2100429_Fobs U22	18 2100429_Fobs U11
_atom_site_U_Fourier_wave_vector_seq_id	0.007	12	27.00	36	54 2100429_Fobs 1	36 2100429_Fobs 2	12 2108691 3	6 2108691 0
_atom_site_U_iso_or_equiv	0.057	2	36.94	151	1256 1529436 {0 - 0.221}	/660	69 2105812 0.04034	52 2105812 0.03362
_atom_site_adp_type	0.052	2	33.87	151	542 1529436 Uiso	508 1542452 Uani
_atom_site_aniso_U_11	0.047	2	18.14	71	508 1542452 {0.00233 - 0.142}
_atom_site_aniso_U_12	0.047	2	18.14	71	508 1542452 {-0.079 - 0.0577}	/412	29 2108128 0.000	21 2100429_Fobs 0
_atom_site_aniso_U_13	0.047	2	18.14	71	508 1542452 {-0.03 - 0.07}	/429	25 2017665_Fobs 0
_atom_site_aniso_U_22	0.047	2	18.14	71	508 1542452 {0.00234 - 0.238}
_atom_site_aniso_U_23	0.047	2	18.14	71	508 1542452 {-0.098 - 0.087}	/409	29 2108128 0.000	24 2017665_Fobs 0
_atom_site_aniso_U_33	0.047	2	18.14	71	508 1542452 {0.0033 - 0.332}
_atom_site_aniso_label	0.047	2	18.14	71	508 1542452 {word}	/184	18 1542452 O1
_atom_site_aniso_type_symbol	0.012	4	8.43	14	18 2105046_Fobs O	7 2017665_Fobs Se	6 2108227 B	4 2017665_Fobs Mo	4 2105046_Fobs Fe	3 2108691 Bi	2 2100429_Fobs Na	2 2105046_Fobs Ca	2 2100429_Fobs Sr	2 2017665_Fobs Tl	2 2100429_Fobs Nb	1 2105046_Fobs Ti	1 2300699 Br	1 2300698 Cl	1 2100429_Fobs Ba	1 2108691 I	1 2108227 Y	1 2017665_Fobs Ag
_atom_site_calc_flag	0.051	2	34.77	151	702 1542452 d	311 1542452 calc	30 2219505_Fobs c
_atom_site_disorder_assembly	0.002	16	16.00	16	12 1542452 B	4 1542452 A
_atom_site_disorder_group	0.002	14	14.00	14	7 1542452 2	7 1542452 1
_atom_site_displace_Fourier_atom_site_label	0.007	15	31.50	72	27 2100429_Fobs O1	24 2108691 Bi	9 2100429_Fobs O2	6 2100429_Fobs O4	6 2100429_Fobs Nb2	6 2100429_Fobs Nb1	6 2100429_Fobs Sr1	6 2100429_Fobs O5	6 2100429_Fobs K	6 2108691 I	6 2100429_Fobs Ba	6 2100429_Fobs O3	6 2100429_Fobs Sr2	6 2100429_Fobs Na1
_atom_site_displace_Fourier_axis	0.007	15	31.50	72	42 2100429_Fobs z	42 2100429_Fobs y	42 2100429_Fobs x
_atom_site_displace_Fourier_param_cos	0.007	15	31.50	72	126 2100429_Fobs {-0.0218 - 0.0172}	/53	55 2100429_Fobs 0	6 2100429_Fobs 0.00108(2)
_atom_site_displace_Fourier_param_sin	0.007	15	31.50	72	126 2100429_Fobs {-0.039 - 0.155}	/59	49 2100429_Fobs 0	6 2100429_Fobs 0.00140(2)
_atom_site_displace_Fourier_wave_vector_seq_id	0.007	15	31.50	72	60 2100429_Fobs 1	54 2100429_Fobs 2	9 2300698 3	3 2108691 0
_atom_site_fract_x	0.057	2	36.94	151	1256 1529436 {-1.02993 - 1.598}
_atom_site_fract_y	0.057	2	36.94	151	1256 1529436 {-0.895 - 1.3839}
_atom_site_fract_z	0.057	2	36.94	151	1256 1529436 {-1.31381 - 1.2233}
_atom_site_label	0.057	2	36.94	151	1256 1529436 {word}	/552	21 1529436 O1
_atom_site_occ_special_func_atom_site_label	0.005	5	5.00	5	3 2108691 O4	3 2108691 O3	3 2108691 O2	3 2108691 B	1 2300698 Cl	1 2300699 Br	1 2108691 I
_atom_site_occ_special_func_crenel_c	0.005	5	5.00	5	6 2108691 0	4 2108691 0.5	1 2300699 0.5155	1 2300699 0.5293	1 2300699 0.6049	1 2108691 0.5488	1 2108691 0.476(2)
_atom_site_occ_special_func_crenel_w	0.005	5	5.00	5	14 2108691 0.5	1 2108691 0.25
_atom_site_occupancy	0.056	2	37.58	151	1240 1529436 {0.05 - 1}	/21	1105 1542452 1	78 2219505_Fobs 1.00	12 2105046_Fobs 0.5
_atom_site_refinement_flags	0.020	1	18.25	82	192 1542452 R	12 1542452 PR	9 2219385_Fobs S	4 2300368_Fobs SP	1 1542452 PU	1 1542452 P
_atom_site_refinement_flags_adp	0.010	1	11.83	26	42 2237882_Fobs U	29 2108128 T
_atom_site_refinement_flags_occupancy	0.007	1	7.25	24	29 2108128 P
_atom_site_refinement_flags_posn	0.015	6	20.00	30	92 2108128 R	38 2108128 GR	20 2108128 S	11 2108128 D	7 2240837 RS	7 2108128 DR	2 2108129 DGR	2 2108128 DS	1 2108128 G
_atom_site_site_symmetry_multiplicity	0.008	7	23.40	82	92 2021020 4	7 2108227 6	7 2108227 3	6 2108691 8	5 2108691 2
_atom_site_site_symmetry_order	0.015	16	38.33	56	316 2108128 1	28 2108128 2	1 2240837 4
_atom_site_symmetry_multiplicity	0.025	2	41.13	151	362 1542452 1	206 2105811 0	18 2017665_Fobs 2	14 2100429_Fobs 8	9 2017665_Fobs 6	4 2100429_Fobs 16	4 2100429_Fobs 4
_atom_site_type_symbol	0.057	2	36.94	151	1256 1529436 {word}	/30	538 1542452 H	452 1542452 C	120 1529436 O	35 1542452 N
_atom_sites_solution_hydrogens	0.057	1	1.00	1	22 1519943 geom	11 2108128 mixed	1 4025343 geom, diff
_atom_sites_solution_primary	0.068	1	1.00	1	38 1519943 direct	1 3000464 dual	1 2242404 iterative
_atom_sites_solution_secondary	0.057	1	1.00	1	34 1519943 difmap
_atom_type_description	0.042	2	4.48	7	21 1519943 H	20 1542452 C	20 1519943 O	12 1542452 N	7 1542452 S	5 1519943 Si	4 2241396 Ge	3 2240428 B	3 2108128 Br	3 2105811 Cl	3 1542452 F	2 2219505_Fobs Ag	2 1519943 Ca	2 2240837 Fe	1 1519943 Na	1 2300387_Fobs Ba	1 1519943 Cu	1 2219505_Fobs P	1 2108129 Sr
_atom_type_number_in_cell	0.003	4	4.50	5	5 2020388 2.0	2 2020388 12.0	1 2020388 18.0	1 2020389 14.0
_atom_type_scat_Cromer_Mann_a1	0.049	2	3.45	6	100 2012633_Fobs {0.493 - 22.6845}	/30	16 4315790 6.29150	16 4315790 4.76260	9 2020388 3.04850	8 2105046_Fobs 11.7695	7 I2MB_T_p_01 20.3361	7 2020388 2.31000	5 4309913 10.2971	5 4309913 17.7760	3 2020388 0.49300
_atom_type_scat_Cromer_Mann_a2	0.049	2	3.45	6	100 2012633_Fobs {0.0057 - 43.6427}	/30	16 4315790 2.43860	16 4315790 3.28500	9 2020388 13.2771	7 2020388 20.8439	7 I2MB_T_p_01 3.21600	7 I2MB_T_p_01 4.76110	5 4309913 1.40290	5 4309913 6.86570	3 2020388 10.5109
_atom_type_scat_Cromer_Mann_a3	0.049	2	3.45	6	100 2012633_Fobs {0.1402 - 19.6847}	/31	16 4315790 3.17360	16 4315790 3.03530	9 2020388 2.28680	7 I2MB_T_p_01 7.35730	7 I2MB_T_p_01 19.2970	7 2020388 1.02000	5 4309913 7.35110	5 4309913 10.2946	3 2020388 0.32291
_atom_type_scat_Cromer_Mann_a4	0.049	2	3.45	6	100 2012633_Fobs {0.0408 - 32.3337}	/31	16 4315790 8.84220	16 4315790 32.3337	9 2020388 5.70110	7 2020388 10.2075	7 I2MB_T_p_01 0.27560	7 I2MB_T_p_01 0.30720	5 4309913 12.8006	5 4309913 0.43850	3 2020388 26.1257
_atom_type_scat_Cromer_Mann_b1	0.049	2	3.45	6	100 2012633_Fobs {0.14019 - 20.8439}	/31	16 4315790 1.98910	16 4315790 1.26740	9 2020388 1.54630	7 I2MB_T_p_01 10.8880	7 I2MB_T_p_01 3.52220	7 2020388 1.58860	5 4309913 2.07030	5 4309913 5.72629	3 2020388 0.14019
_atom_type_scat_Cromer_Mann_b2	0.049	2	3.45	6	100 2012633_Fobs {0.1256 - 103.483}	/31	16 4315790 0.31360	16 4315790 0.67850	9 2020388 0.32390	7 2020388 0.56870	7 I2MB_T_p_01 15.3535	7 I2MB_T_p_01 20.2073	5 4309913 0.12560	5 4309913 26.8938	3 2020388 3.14236
_atom_type_scat_Cromer_Mann_b3	0.049	2	3.45	6	100 2012633_Fobs {0.04081 - 85.7484}	/31	16 4315790 1.11280	16 4315790 1.54100	9 2020388 0.86700	7 2020388 0.86500	7 I2MB_T_p_01 2.69590	7 I2MB_T_p_01 2.30450	5 4309913 3.26588	5 4309913 2.05710	3 2020388 0.04081
_atom_type_scat_Cromer_Mann_b4	0.049	2	3.45	6	100 2012633_Fobs {0.542 - 178.437}	/29	16 4315790 129.424	16 4315790 81.6937	9 2020388 32.9089	8 2012633_Fobs 51.6512	7 I2MB_T_p_01 167.202	7 I2MB_T_p_01 76.8805	5 4309913 104.354	5 4309913 102.478	4 2012633_Fobs 57.7997
_atom_type_scat_Cromer_Mann_c	0.049	2	3.45	6	100 2012633_Fobs {-16.378 - 4.3875}	/31	16 4315790 1.14070	16 4315790 0.67600	9 2020388 0.25080	7 2020388 0.21560	7 I2MB_T_p_01 2.77310	7 I2MB_T_p_01 1.03690	5 4309913 1.21990	5 4309913 1.91213	3 2020388 0.00304
_atom_type_scat_dispersion_imag	0.101	2	3.97	7	238 1519943 {0 - 10.93}	/72	56 2020388 0.000	19 1519943 0.0000	17 1519943 0.0060	16 1542452 0.0016	8 1542452 0.0033
_atom_type_scat_dispersion_real	0.101	2	3.97	7	238 1519943 {-4.1077 - 0.3639}	/71	55 2020388 0.000	20 1519943 0.0106	19 1519943 0.0000	16 1542452 0.0033	8 1542452 0.0061
_atom_type_scat_length_neutron	0.123	2	4.82	6	352 CB1-4_p_02 {-0.19 - 1.229}	/30	53 4105040 0.5805	32 CB1-4_p_02 0.7718	27 DRP053__EX_POL_RT_SJ_p_01 -0.0443	27 DRP053__EX_POL_RT_SJ_p_01 0.7020	27 DRP053__EX_POL_RT_SJ_p_01 0.2490	27 DRP053__EX_POL_RT_SJ_p_01 0.2847	14 I2MB_T_p_04 0.9450
_atom_type_scat_source	0.226	2	4.44	7	441 2020388 International_Tables_Vol_C	106 1519943 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4	25 2017665_Fobs International Tables Vol C tables 4.2.6.8 and 6.1.1.1	6 2100429_Fobs International Tables Vol C Tables  4.2.6.8 and 6.1.1.1	6 2012633_Fobs International_Tables_Vol_IV_Table_2.2B	5 2219505_Fobs ⏎International Tables for Crystallography⏎(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)	5 2105046_Fobs International Tables Vol C Tables  4.2.6.8 and 6.1.1.4	1 2219505_Fobs ⏎International Tables for Crystallography⏎(1992, Vol. C, Table 6.1.1.4)
_atom_type_scat_versus_stol_list	0.002	6	6.00	6	1 2100429_Fobs ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f      8.000   7.798   7.245   6.472   5.623[...]	1 2100429_Fobs ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f     41.000  39.970  37.606  34.916  32.305[...]	1 2100429_Fobs ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f     38.000  36.802  34.458  32.171  29.988[...]	1 2100429_Fobs ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f     56.000  54.345  51.122  47.839  44.586[...]	1 2100429_Fobs ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f     11.000  10.568   9.760   9.027   8.335[...]	1 2100429_Fobs ⏎ stol     0.00    0.05    0.10    0.15    0.20    0.25    0.30    0.35    0.40  ⏎  f     19.000  18.204  16.733  15.243  13.728[...]
_atom_type_symbol	0.228	2	4.44	7	6 2012633_Fobs {line}	593 1519943 {word}	/54	101 1519943 O	42 DRP053__EX_POL_RT_SJ_p_01 V	38 1542452 C	34 1519943 Cu	34 1542452 S	31 2100429_Fobs Ba	29 2100429_Fobs Sr
_audit_author_address	0.002	1	1.00	1	1 2108856 Institute of Inorganic and Analytical Chemistry, Johann Wolfgang Goethe University⏎Germany
_audit_author_name	0.081	1	1.00	1	10 4308609 R.E.D.	10 I2MB_T_p_01 me	6 4117532_diffractogram_1 John Claridge	4 4117483 Chris Ling	4 4109804 Efrain E. Rodriguez	4 4105040 Fortes AD	3 4311660 Li2BeH4	3 2017951_Fobs Jung-Hwa Hong	1 4336823 Richard Mole	1 4310588 Naima	1 2108856 Martin U. Schmidt	1 2018117_Fobs Hyung-Kyu Lim
_audit_contact_author_address	0.003	1	1.00	1	1 3000464 Institute for Protein Research, Osaka University 3-2 Yamadaoka, Suita-shi, Osaka Japan	1 2105046_Fobs ⏎ Institut f\"ur Mineralogie und Petrographie⏎ Universit\"at Innsbruck⏎ Innrain 52⏎ 6020 Innsbruck⏎ Austria
_audit_contact_author_email	0.003	1	1.00	1	1 3000464 gkurisu@protein.osaka-u.ac.jp	1 2105046_Fobs Hannes.Krueger@uibk.ac.at
_audit_contact_author_fax	0.002	1	1.00	1	1 2105046_Fobs 43(512)5072926
_audit_contact_author_name	0.003	1	1.00	1	1 3000464 Kurisu Genji	1 2105046_Fobs Kr\"uger, Hannes
_audit_contact_author_phone	0.002	1	1.00	1	1 2105046_Fobs 43(512)5075502
_audit_creation_date	0.923	1	1.00	1	10 4310585_4310586 {line}	536 1542452 {word}	/398	9 4336747 2013-08-16
_audit_creation_method	1.083	1	1.00	1	63 1542452 {text}	84 2017951_Fobs {line}	494 1519943 {word}	/54	401 1542882 CRYSTALS	58 2017951_Fobs from EXP file using GSAS2CIF	27 4028658 SHELXL-2012
_audit_update_record	0.176	1	1.00	1	51 1542452 {text}	53 4100306 {line}	/65	8 4310585_4310586 Mar 14 12:14:49 2003   Initial CIF as created by GSAS2CIF	6 4117532_diffractogram_1  2011-06-24T14:12  Initial CIF as created by GSAS2CIF	5 I2MB_T_p_01  2006-11-16T12:21  Initial CIF as created by GSAS2CIF
_cell_angle_alpha	96.107	1	1.00	1	56876 1100908 {51.074 - 121.63}
_cell_angle_beta	96.107	1	1.00	1	56876 1100908 {60.758 - 162.404}
_cell_angle_gamma	96.107	1	1.00	1	56876 1100908 {32.307 - 127.3}
_cell_formula_units_Z	0.306	1	1.00	1	75 1519943 4	45 2011802_Fobs 2	36 2013603_Fobs 8	9 2108227 3	8 1519942 1	2 4314864 6	2 2200017_Fobs 16	1 2219385_Fobs 20	1 4323043 2.00	1 2100429_Fobs 10	1 2014283_Fobs 18
_cell_length_a	96.107	1	1.00	1	56876 1100908 {2.4473 - 110.75}
_cell_length_b	96.107	1	1.00	1	56876 1100908 {2.5408 - 85.482}
_cell_length_c	96.107	1	1.00	1	56876 1100908 {2.8223 - 124.079}
_cell_measurement_reflns_used	0.098	1	1.00	1	1 4310360 {line}	57 1519943 {15 - 35077}	/55	3 2211559_Fobs 15	2 4320274 25
_cell_measurement_temperature	0.181	1	1.00	1	107 1519943 {79 - 1053}	/32	21 1519943 293(2)	18 2021020 293	13 2021811 100	8 2237882_Fobs 173(2)	7 4025334 193(2)	6 2105811 298(2)	3 4025336 173
_cell_measurement_theta_max	0.101	1	1.00	1	60 1519943 {0.623018 - 80}	/49	3 2218767_Fobs 28.700	3 2219505_Fobs 27.5	3 2211559_Fobs 8.02	3 2016709_Fobs 25.0	3 2219767_Fobs 27.485	2 4025336 30.034
_cell_measurement_theta_min	0.101	1	1.00	1	60 1519943 {0.0832972 - 12.5}	/47	8 2238080_Fobs 0.998	3 2211559_Fobs 6.9	2 4025344 0.8
_cell_modulation_dimension	0.008	1	1.00	1	4 2108042 1	1 2100429_Fobs 2
_cell_volume	0.433	1	1.00	1	256 1519942 {105.865 - 12605.6}
_cell_wave_vector_seq_id	0.008	1	1.20	2	5 2100429_Fobs 1	1 2100429_Fobs 2
_cell_wave_vector_x	0.008	1	1.20	2	3 2108691 0.000000	2 2100429_Fobs 0.30720	1 2108042 0.300100
_cell_wave_vector_y	0.008	1	1.20	2	4 2108042 0.000000	1 2100429_Fobs -0.30720	1 2100429_Fobs 0.30720
_cell_wave_vector_z	0.008	1	1.20	2	2 2100429_Fobs 0.00000	1 2300699 0.245700	1 2300698 0.248400	1 2108691 0.242000	1 2108042 0.500000
_chemical_absolute_configuration	0.032	1	1.00	1	11 4025333 rmad	4 2212069_Fobs syn	2 4025335 rm	2 2108128 ad
_chemical_compound_source	0.022	1	1.00	1	7 4025335 Local laboratory	2 1561216 chemical synthesis	1 8102661_Fobs synthesised by authors, see text	1 4320274 synthesized by the authors, see text	1 2200845_Fobs synthesis	1 2108856 Commercial sample Hostaperm Green GNX, used whitout further treatment
_chemical_formula_analytical	0.002	1	1.00	1	1 2108227 B4 Bi0.05 Fe3 O12 Y0.95
_chemical_formula_iupac	0.014	1	1.00	1	1 2200845_Fobs [Cd(C20 H44 N4 O4)(C7 H5 O3)]Cl O4.H2 O	1 2014287_Fobs Pd Cl (C6 H5) (C3 H4 N2) (P (C6 H5)3)	1 2206580_Fobs Cu3 S4 Nb1	1 2013706_Fobs ⏎[Sr I2 (C10 H8 N2)3/2 (C3 H8 O)2]. (C10 H8 N2)	1 4029696 C26 H35 N O8 . 0.25(C2 H6 O)	1 2108227 B4 Bi0.05 Fe3 O12 Y0.95	1 2013705_Fobs [Mg (C10 H8 N2)] I2 (C10 H8 N2)2	1 1561216 C23 H28 O8
_chemical_formula_moiety	0.172	1	1.00	1	1 2013706_Fobs {text}	101 1542452 {line}	/97	3 4311660 D4 Be 2(Li)
_chemical_formula_structural	0.025	1	1.00	1	3 4311660 Li2 [Be D4]	2 2021811 C8 H9 N O2	1 4314864 K Pd2 O3	1 4314775 Cs2 Mn [Mn (CN)6]	1 4029696 (C26 H35 N O8) 0.25(C2 H6 O)	1 2108691 Bi4 B O7 I	1 2108369 W O3 N2 H4	1 4314774 Rb2 Mn [Mn (CN)6]	1 2108227 B4 Bi0.05 Fe3 O12 Y0.95	1 4320274 Ir(PCH3)(Cp*)(S4)	1 4314773 K2 Mn [Mn (CN)6]	1 1561216 C23 H28 O8
_chemical_formula_sum	0.336	1	1.00	1	199 1519943 {line}	/179	10 4308609 C5 H5 K	3 4318187 C Ag2 O3
_chemical_formula_weight	0.277	1	1.00	1	164 1519943 {30.95 - 3017.9}	/150	10 4308609 104.20	3 4311660 30.95
_chemical_melting_point	0.008	1	1.00	1	3 2015033_Fobs not determined	1 4317526 257	1 1561216 490
_chemical_melting_point_gt	0.002	1	1.00	1	1 3000464 471
_chemical_melting_point_lt	0.002	1	1.00	1	1 3000464 478
_chemical_name_common	0.052	1	1.00	1	23 1561216 {line}	8 1519943 {word}	/30	2 2108027 hematite	1 2021812 paracetamol formIII
_chemical_name_systematic	0.147	1	1.00	1	43 1519943 {text}	41 2010770_Fobs {line}	3 2108369 {word}	/33	29 2017665_Fobs  ?	17 2214695_Fobs  ⏎ ? 	9 4025335 ⏎ ?	3 4311660 Lithium Beryllium Deuteride
_chemical_oxdiff_formula	0.003	1	1.00	1	1 2242404 B1 C7 N1 O2	1 2237882_Fobs C24 H25 N3 Cl
_chemical_oxdiff_usercomment	0.002	1	1.00	1	1 2237882_Fobs Yathi's HSY-579
_cod_data_source_block	99.241	1	1.00	3	56908 1100908 {word}	1842 1529217 {0 - 4.35078e+06}
_cod_data_source_file	99.250	1	1.00	3	58752 1100908 {word}
_cod_database_code	0.032	1	1.42	2	8 4310585_4310586 4310585	8 4310585_4310586 4310586	3 4311660 4311660	1 8102661_Fobs 8102661	1 4310642 4310642	1 4310588 4310588	1 4310736 4310736	1 4310360 4310360	1 4307628 4307628	1 4025916_Fobs 4025916	1 2200682_Fobs 2200682
_cod_depositor_comments	0.019	1	1.00	1	1 8102661_Fobs ⏎ Adding Fobs structure factors for the structure 8102661.cif, sent to⏎ me by Sergey Belyakov in his 2011-06-19 18:52 e-mail.⏎⏎ [...]	1 4307628 ⏎⏎    13 strings in this file had numeric values of⏎    _refln_intensity_meas and _refln_intensity_calc data items in the⏎    _r[...]	1 2300484 ⏎I have changed the original data block name from 'nanif3' to 'nanif3_anisotropic_synchrotron_Diamond' prior to the deposition i[...]	1 2222322_Fobs ⏎⏎   The _refln_ of this file is broken beyond repair: a lot of values⏎   contain extra colon characters (":") and thus do not c[...]	1 2220993_Fobs ⏎⏎   The _refln_ of this file is broken beyond repair: some columns are⏎   missing entirely, and others ore present only in some[...]	1 2220097_Fobs ⏎   Sepatating a very large intensity value in line⏎⏎   "-3 -4 16 2409.06 2060.081441205.25 o -2"⏎⏎   from the previous token us[...]	1 2107462 ⏎The original data block name 'mCPPD_X' had to be replaced with 'XRD' to get around the following bug: http://lists.crystallogra[...]	1 2108350 ⏎Created by concatenating bp5070IIsup3.hkl and bp5070IIsup4.rtv supplementary⏎files into one.⏎⏎Andrius Merkys⏎2019-01-16	1 2104009_Fobs ⏎⏎1. "Ungluing" Inf tokens (aparently infinite sigma values for⏎reflection structure factors). Unfortunately, the "glued" values[...]	1 2021434 ⏎Diffraction data file was created by concatenating zb5035sup3.hkl and⏎zb5035sup2.rtv supplementary material files.⏎⏎Andrius Mer[...]	1 1542844 ⏎I assume that this powder pattern is for ACM-PPZ as _pd_block_id identifies it⏎as belonging to PPZ. This however contradicts th[...]
_cod_error_description	0.003	1	1.00	1	1 4307628 ⏎    Values of most intence reflections are lost from this file,⏎    probably due to Fortan format overflow.⏎⏎    Saulius Gra\<z[...]	1 2222322_Fobs ⏎   Numerous values in the _refln_ contain extra colon characters (":").
_cod_error_flag	0.005	1	1.00	1	2 2220993_Fobs errors	1 4307628 warnings
_cod_error_source	0.005	1	1.00	1	3 2220993_Fobs original
_cod_original_cell_volume	0.010	1	1.00	1	3 4311660 490.52(1)	1 4310736 259.4249	1 4310588 801.91095	1 4307628 461.7259
_cod_original_formula_sum	0.005	1	1.00	1	1 4310736 Pd1 Se2	1 4310642 H0.9 Na0.22 O2.45 Ru1	1 4310360 Na2 O4 Ru1
_cod_original_sg_symbol_H-M	0.079	1	1.00	1	12 2002947_Fobs {line}	35 2013603_Fobs {word}	/29	8 2013706_Fobs P_1_21/c_1	7 2013604_Fobs P_-1	2 2300365_Fobs P_31_2_1
_cod_original_sg_symbol_Hall	0.057	1	1.00	1	8 2013706_Fobs -p_2ybc	7 2013604_Fobs -p_1	3 4311660 -P2ybc	2 2011802_Fobs P_2y1	2 2013705_Fobs -c_2yc	2 2013603_Fobs -p_2yn	2 2014285_Fobs p_2c_-2n	1 8102661_Fobs -P 2yn  	1 2011803_Fobs C_2y	1 2014283_Fobs r_3_-2"c	1 2013712_Fobs -p_2_2n	1 2105046_Fobs -A -2xa;-2y;-2za	1 2200845_Fobs p_2y1	1 2200017_Fobs i_4bw_-1bw	1 2206580_Fobs P_-4_2_3
_computing_cell_refinement	0.051	1	1.00	1	6 2205226_Fobs HKL Scalepack (Otwinowski & Minor 1997)	2 2241396 SAINT v8.34A (Bruker, 2013)	2 2300698 CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)	2 2016709_Fobs SAINTPLUS (Bruker, 1998)	2 2215591_Fobs Bruker SMART	2 2211559_Fobs SMART(Bruker,1998)	2 2105811 <i>TOPAS Academic</i> (Coelho, 2007)	1 2237882_Fobs CrysAlisPro (Agilent, 2012)	1 2219505_Fobs CrystalClear	1 2108129 ⏎CrysAlisPro, Agilent Technologies,⏎Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)⏎(compiled Jan 14 2014,18:38:05)	1 2240428 SAINT (Bruker, 2012)	1 2300387_Fobs ⏎CrysAlisPro, Oxford Diffraction Ltd.,⏎Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)⏎(compiled Aug 27 2010,11:50:40)	1 2105046_Fobs STOE X-AREA	1 2242404 CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)	1 2108856 <i>TOPAS-Academic</i> (Coelho, 2012)	1 1542452 ⏎CrysAlisPro, Agilent Technologies,⏎Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)⏎(compiled Aug  2 2013,16:46:58)	1 2214695_Fobs SAINT (Bruker, 2002)	1 1519943 CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)	1 2240837 X-AREA (Stoe & Cie, 2002)
_computing_data_collection	0.057	1	1.00	1	3 1542452 {text}	24 1519943 {line}	7 2211559_Fobs {word}	/23	4 4105040 LAMP	3 2205226_Fobs Collect (Nonius BV, 1997-2000)	2 2300698 CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)	2 2211559_Fobs SMART(Bruker,1998)	2 2215591_Fobs Bruker SMART	2 2105811 <i>STOE WinXPOW</i> (STOE & Cie GmbH, 2006)	2 2016709_Fobs SMART (Bruker, 1998)	2 2020388 WinXPOW (Stoe & Cie, 1999)	1 2214695_Fobs SMART (Bruker, 2002)
_computing_data_reduction	0.064	1	1.00	1	3 1542452 {text}	25 1519943 {line}	10 2016709_Fobs {word}	/23	5 2205226_Fobs HKL Denzo and Scalepack (Otwinowski & Minor 1997)	4 4105040 GSAS	2 2214695_Fobs SAINT	2 2300698 CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)	2 2211559_Fobs SAINT (Bruker,1998)	2 2241396 SAINT v8.34A (Bruker, 2013)	2 2215591_Fobs Bruker SHELXTL	2 2105811 <i>TOPAS Academic</i> (Coelho, 2007)	2 2020388 WinXPOW (Stoe & Cie, 1999)	2 2016709_Fobs SAINTPLUS
_computing_molecular_graphics	0.049	1	1.00	1	5 2108128 Olex2 (Dolomanov et al., 2009)	4 4109804 Diamond 3.1d, Klaus Brandenburg, Crystal Impact GbR, Bonn, Germany	4 4105040 Diamond from Crystal Impact	2 2016709_Fobs ORTEP-3 for Windows (Farrugia, 1997)	2 2211559_Fobs ORTEP	2 2215591_Fobs Bruker SHELXTL	1 3000464 Olex2 1.5 (Dolomanov et al., 2009)	1 2237882_Fobs Olex2 (Dolomanov <i>et al.</i>, 2009)	1 2108856 <i>Mercury</i> (Macrae <i>et al.</i>, 2008)	1 1542452 ⏎O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,⏎OLEX2: a complete structure solution, refinemen[...]	1 1519943 Crystalmaker	1 2219505_Fobs ORTEP3	1 2214695_Fobs SHELXTL(Bruker, 2002)	1 2240837 OLEX2 (Dolomanov et al., 2009)	1 2105046_Fobs DRAWxtl	1 2242068 DIAMOND (Brandenburg et al., 1999)
_computing_publication_material	0.049	1	1.00	1	5 2108128 Olex2 (Dolomanov et al., 2009)	4 4109804 GSAS, A. C. Larson and R. B. Von Dreele, LANL, LAUR 86-748 (2004)	4 2100429_Fobs (Jana2000; Petricek and Dusek, 2000)	2 2016709_Fobs SHELXL-97	2 2211559_Fobs Manually edited SHELXL cif	2 2215591_Fobs Bruker SHELXTL	2 2240837 publCIF (Westrip, 2010)	1 4310736 Jana2000	1 2105046_Fobs Jana2000 (Petricek, Dusek & Palatinus, 2000)	1 2214695_Fobs SHELXL97	1 1542452 ⏎O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,⏎OLEX2: a complete structure solution, refinemen[...]	1 2219505_Fobs CrystalStructure 3.8	1 2017665_Fobs Jana2006 (Petricek, Dusek & Palatinus, 2006)	1 2237882_Fobs Olex2 (Dolomanov <i>et al.</i>, 2009)	1 3000464 Olex2 1.5 (Dolomanov et al., 2009)
_computing_structure_refinement	0.177	1	1.00	1	1 1542452 {text}	60 1519943 {line}	44 2219505_Fobs {word}	/23	42 4100306 GSAS	10 2244212 olex2.refine 1.5 (Bourhis et al., 2015)	8 1560436 olex2.refine 1.3 (Bourhis et al., 2015)	7 2016709_Fobs SHELXL-97 (Sheldrick, 1997)	7 2022222 olex2.refine (Bourhis et al., 2015)	4 2100429_Fobs (Jana2000; Petricek and Dusek, 2000)
_computing_structure_solution	0.039	1	1.00	1	4 2016709_Fobs SHELXS-97 (Sheldrick, 1997)	2 1519943 SHELXS-97 (Sheldrick, 2008)	2 2240428 ShelXS (Sheldrick, 2008)	2 2215591_Fobs SHELXS-97 (Sheldrick, 1990)	1 2219767_Fobs SIR97 (Altomare et al., J. Appl. Cryst.,1999)	1 3000464 SHELXD  (Sheldrick, 2008)	1 2108128 ShelXT (Sheldrick, 2015)	1 2242404 ⏎Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;⏎Palatinus et al., 2012)	1 2214695_Fobs SHELXS97 (Sheldrick, 1997)	1 2108856 <i>DASH</i> 3.1 (David <i>et al.</i>, 2006)	1 2105812 <i>FIDEL</i> (Habermehl et al., 2014)	1 2105811 FIDEL (Habermehl et al., 2014)	1 2105046_Fobs   ⏎ Sir97 (Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C.,⏎ Guagliardi, A., Moliterni, A. G. G., Polidor[...]	1 2240837 SHELXS97 (Sheldrick, 2008)	1 2219505_Fobs SIR97	1 2108129 olex2.solve (Bourhis et al., 2015)	1 1542452 ⏎SHELXS, G.M. Sheldrick, Acta Cryst.⏎(2008). A64, 112-122
_crystan_f_calc_maximum	0.003	1	1.00	1	2 2006592_Fobs 32000.
_diffrn_ambient_pressure	0.005	1	1.00	1	3 3000354 100
_diffrn_ambient_temperature	0.106	1	1.00	1	13 2017665_Fobs 293	11 2020388 298	8 1519943 293(2)	6 2105811 298(2)	5 2108856 295	4 4105040 180	4 2108227 90	1 2300576 473	1 4025916_Fobs 268(2)	1 2237882_Fobs 173(2)	1 2242068 243.15	1 2240837 133.15	1 2240428 100.0	1 1542452 295(2)	1 2241396 120	1 2300698 296.9	1 3000464 79	1 2300699 297.7	1 4002072 296.15
_diffrn_detector	0.047	1	1.00	1	4 4105040 D2B	4 2108246 PANalytical X'Celerator	4 4109804 He-3 tubes	3 2108249 PANalytical PIXcel-3D detector	3 2108128 CCD plate	2 2300698 Hybrid Pixel Array Detector	2 2105811 ⏎linear position sensitive detector	1 FINAL_p_01 multy-detector in a time-focusing geometry	1 FINAL_p_03 point	1 2108227 Dectris Pilatus 2M	1 2240428 CCD area detector	1 3000464 Ceta	1 2105046_Fobs image plate (34 cm diameter)
_diffrn_detector_area_resol_mean	0.024	1	1.00	1	2 2218767_Fobs 9	2 2300698 10.0000	2 2108128 10.2890	1 2300387_Fobs 10.3457	1 2242404 8.0945	1 2241396 8	1 2240428 7.9	1 2237882_Fobs 16.0416	1 2219505_Fobs 7.31	1 2105046_Fobs 6.67	1 1542452 15.9555
_diffrn_detector_type	0.019	1	1.00	1	4 4105040 3He tube	2 2108128 Ruby	1 FINAL_p_03 scintillation	1 2242404 EosS2	1 2240428 Bruker SMART CCD 1K area detector	1 3000464 CMOS camera	1 2105046_Fobs STOE
_diffrn_measured_fraction_theta_full	0.054	1	1.00	1	6 1519943 0.998	4 2240428 1.000	3 2108227 0.98	2 2215245_Fobs 0.999	2 2108128 0.996	2 2017665_Fobs 0.99	1 3000464 0.956	1 2237882_Fobs 0.9998	1 2219505_Fobs 0.988	1 2215591_Fobs 0.995	1 2300368_Fobs 0.958	1 2105046_Fobs 0.95	1 4025916_Fobs 0.97	1 2016709_Fobs 1	1 2108691 0.88	1 1542452 0.9529	1 8102661_Fobs 0.986	1 2300369_Fobs 0.973	1 2300387_Fobs 0.982
_diffrn_measured_fraction_theta_max	0.052	1	1.00	1	31 1519943 {0.86 - 1}	/24	7 2108128 0.998	2 2108227 0.94	1 2016709_Fobs 1
_diffrn_measurement_details	0.008	1	1.00	1	1 2300387_Fobs ⏎#__ type_ start__ end____ width___ exp.time_⏎  1 omega   -2.00   38.00   1.0000    4.9000⏎omega____ theta____ kappa____ phi____[...]	1 2237882_Fobs ⏎#__ type_ start__ end____ width___ exp.time_⏎  1 omega   -1.00   36.00   1.0000    1.0000⏎omega____ theta____ kappa____ phi____[...]	1 2242404 ⏎List of Runs (angles in degrees, time in seconds):⏎⏎  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames⏎[...]	1 2105046_Fobs  180 frames, detector distance = 100 mm⏎  1 deg rotation, 15 min exposure time per frame	1 1542452 ⏎  1 omega  -19.00   14.00   1.0000  100.0000⏎omega____ theta____ kappa____ phi______ frames⏎    -      -20.6360  -99.0000  120.[...]
_diffrn_measurement_device	0.020	1	1.00	1	7 2108128 four-circle diffractometer	2 2218767_Fobs 95mm CCD camera on \k-goniostat	1 3000464 transmission electron microscope	1 2240428 three-circle diffractometer	1 2105046_Fobs 2-circle goniometer
_diffrn_measurement_device_type	0.095	1	1.00	1	2 2105811 {text}	49 1519943 {line}	5 2108856 {word}	/33	4 4109804 High Intensity Powder Diffractometer (HIPD)	4 2016709_Fobs Bruker SMART CCD area detector	4 2100429_Fobs Nonius CCD	4 2108246 PANalytical X'Pert Pro MPD diffractometer	3 2108128 Xcalibur, Ruby, Gemini ultra	3 2108249 PANalytical Empyrean	2 4025916_Fobs Bruker-Nonius KappaCCD
_diffrn_measurement_method	0.061	1	1.00	1	9 1542452 \w scans	4 2205226_Fobs CCD	3 2242068 \f and \w scans	2 2214695_Fobs \f and \w scan	2 2211559_Fobs \w/2\q	2 2241396 \w and \f scans	2 2215591_Fobs phi and omega scans	2 2016709_Fobs \f and \w	1 2108227 \f scans	1 4310736 \q/2\q	1 1519943 1K CCD-based area detector	1 3000464 continuous rotation 3D electron diffration (MicroED)	1 2240837 \f scans and \w scans with \k offset	1 2105046_Fobs rotation method	1 2100429_Fobs w scan, intergration method	1 2219505_Fobs \w	1 2108691 omega and phi scans	1 2238977 \f scan and \w scans with \k offset
_diffrn_measurement_temperature	0.014	1	1.00	1	8 4310585_4310586 10
_diffrn_orient_matrix_UB_11	0.010	1	1.00	1	1 2300387_Fobs 0.0263614000	1 2242404 -0.0367450000	1 2238080_Fobs 0.0089235	1 2237882_Fobs 0.0166252000	1 2218767_Fobs 0.1313924	1 1542452 0.0517275000
_diffrn_orient_matrix_UB_12	0.010	1	1.00	1	1 2300387_Fobs -0.0355061000	1 2238080_Fobs -0.0120213	1 2237882_Fobs -0.0047910000	1 2218767_Fobs -0.0616553	1 2242404 0.0217991000	1 1542452 -0.0257383000
_diffrn_orient_matrix_UB_13	0.010	1	1.00	1	1 2300387_Fobs 0.0418851000	1 2242404 -0.0530451000	1 2238080_Fobs -0.0698777	1 2237882_Fobs 0.0815423000	1 2218767_Fobs 0.0375516	1 1542452 0.0224415000
_diffrn_orient_matrix_UB_21	0.010	1	1.00	1	1 2242404 0.0139583000	1 2238080_Fobs -0.0116056	1 2237882_Fobs 0.1486551000	1 2218767_Fobs 0.0520849	1 2300387_Fobs -0.0866981000	1 1542452 -0.0368118000
_diffrn_orient_matrix_UB_22	0.010	1	1.00	1	1 2300387_Fobs -0.0027334000	1 2242404 0.0380914000	1 2238080_Fobs 0.1176871	1 2237882_Fobs -0.0118375000	1 2218767_Fobs -0.0255261	1 1542452 -0.0327710000
_diffrn_orient_matrix_UB_23	0.010	1	1.00	1	1 2300387_Fobs 0.0250809000	1 2242404 0.0307674000	1 2237882_Fobs -0.0080349000	1 2238080_Fobs -0.0179333	1 2218767_Fobs -0.0779861	1 1542452 0.0102620000
_diffrn_orient_matrix_UB_31	0.010	1	1.00	1	1 2300387_Fobs -0.0219358000	1 2242404 0.1824372000	1 2237882_Fobs 0.0136574000	1 2218767_Fobs 0.0212850	1 2238080_Fobs 0.0367359	1 1542452 -0.0108125000
_diffrn_orient_matrix_UB_32	0.010	1	1.00	1	1 2242404 0.0014819000	1 2300387_Fobs -0.0319188000	1 2238080_Fobs 0.0400999	1 2237882_Fobs 0.1351137000	1 2218767_Fobs 0.1320238	1 1542452 -0.0114030000
_diffrn_orient_matrix_UB_33	0.010	1	1.00	1	1 2242404 -0.0092709000	1 2238080_Fobs 0.0316834	1 2300387_Fobs -0.0487074000	1 2237882_Fobs 0.0022603000	1 2218767_Fobs -0.0262779	1 1542452 -0.0802339000
_diffrn_orient_matrix_type	0.005	1	1.00	1	2 2218767_Fobs by Nonius Collect from scalepack cell	1 2242404 CrysAlisPro convention (1999,Acta A55,543-557)
_diffrn_radiation_collimation	0.002	1	1.00	1	1 2105046_Fobs 0.5 mm diameter, multiple pinhole
_diffrn_radiation_monochromator	0.069	1	1.00	1	24 1519943 graphite	3 2242404 mirror	2 4105040 Ge 331	2 AMH2_FOX_PBCA_RIETVE_p_03 Ge 335	2 2218767_Fobs horizonally mounted graphite crystal	2 2105811 ⏎primary focussing Ge 111	2 2020388 Ge 111	1 FINAL_p_03 Ge  primiry beam	1 2108856 Ge(111)	1 2108227 double-crystal Si(111)	1 2105046_Fobs plane graphite
_diffrn_radiation_polarisn_norm	0.002	1	1.00	1	1 2105046_Fobs 0
_diffrn_radiation_polarisn_ratio	0.071	1	1.00	1	18 4313200 0.0	6 4115657 0.93	4 4318187 0.97	3 4300179 .5	3 3000354 0.9900	2 4300181 .97	2 I2MB_T_p_01 1.0	1 FINAL_p_03 0.444	1 4115658 0.95	1 4310588 0.9	1 4100306 0.626
_diffrn_radiation_probe	0.215	1	1.00	1	73 CB1-4_p_02 neutron	36 2020388 x-ray	8 2108246 x-rays	5 2021020 X-ray	4 2300576 neutrons	1 3000464 electron
_diffrn_radiation_source	0.029	1	1.00	1	13 1519943 fine-focus sealed tube	4 2017665_Fobs X-ray tube
_diffrn_radiation_type	0.135	1	1.21	2	23 1519943 MoK\a	20 1542452 Mo K\a	17 4100306 K\a~1~	17 4100306 K\a~2~	3 2020388 Cu K\a~1~	3 2108246 Cu K\a	3 2205226_Fobs Mo K-alpha	2 4300181 MoKa1	2 2105811 ⏎Cu K\a~1~	2 4300179 CuKa1	1 4300182 synchrotron radiation	1 2021020 synchrotron	1 2108227 Synchrotron	1 2108251 Co K\a	1 3000464 electron
_diffrn_radiation_wavelength	0.238	1	1.12	2	158 1519943 {0.01969 - 2.39845}	/37	28 1519943 0.71073	16 4315790 1.544390	14 4315790 1.540560	14 4313204 2.0783	8 2017665_Fobs 0.71069	7 2013791_Fobs .71073
_diffrn_radiation_wavelength_id	0.034	1	1.85	2	17 4100306 2	17 4100306 1	3 2205226_Fobs all
_diffrn_radiation_wavelength_wt	0.029	2	2.00	2	17 4100306 0.500	17 4100306 1.000
_diffrn_refln_index_h	0.007	9867	20184.75	27038	80739 4027968 {-15 - 15}	/31	6695 4027968 1	6599 4027968 0	6561 4027968 2	6307 4027968 -1	6071 4027968 -2	6055 4027968 3	5822 4027968 -3	5252 4027968 4	5185 4027968 -4	4165 4027968 5
_diffrn_refln_index_k	0.007	9867	20184.75	27038	80739 4027968 {-12 - 11}	/24	6368 4027968 -2	6324 4027968 -3	6277 4027968 -1	6153 4027968 0	6022 4027968 -4	5919 4027968 1	5520 4027968 2	5126 4027968 3	5079 4027968 -5	4559 4027968 4
_diffrn_refln_index_l	0.007	9867	20184.75	27038	80739 4027968 {-33 - 32}	/66	3269 4027968 3
_diffrn_refln_intensity_net	0.007	9867	20184.75	27038	80739 4027968 {-1926.49 - 999999}
_diffrn_refln_intensity_u	0.007	9867	20184.75	27038	80739 4027968 {0 - 4232.56}
_diffrn_reflns_Laue_measured_fraction_full	0.015	1	1.00	1	3 2240428 1.000	2 2237882_Fobs 0.999	2 2108128 0.996	1 3000464 0.956	1 2242404 0.998
_diffrn_reflns_Laue_measured_fraction_max	0.015	1	1.00	1	4 2108128 0.998	1 3000464 0.956	1 2242068 0.996	1 2241396 0.985	1 2237882_Fobs 0.991	1 2108129 0.964
_diffrn_reflns_av_R_equivalents	0.061	1	1.00	1	36 1519943 {0.0148 - 0.3344}	/35	2 2215248_Fobs 0.0258	1 4307628 0.0490
_diffrn_reflns_av_sigmaI/netI	0.029	1	1.00	1	1 2100429_Fobs 0.0155	1 2300387_Fobs 0.0226	1 2017665_Fobs 0.0622	1 2300365_Fobs 0.0123	1 2215591_Fobs 0.1018	1 2300368_Fobs 0.0158	1 2215248_Fobs 0.0259	1 4307628 0.0249	1 2300369_Fobs 0.0113	1 8102661_Fobs 0.0528	1 4310360 0.1043	1 2105046_Fobs 0.0046	1 2219385_Fobs 0.1307	1 4025916_Fobs 0.0537	1 2214695_Fobs 0.0317	1 1519943 0.0272	1 4310642 0.0628
_diffrn_reflns_av_unetI/netI	0.024	1	1.00	1	1 3000464 0.1969	1 1542452 0.0475	1 2108227 0.0287	1 2237882_Fobs 0.0240	1 2240837 0.0395	1 2108128 0.0446	1 2300699 0.028	1 2108691 0.0774	1 2240428 0.0125	1 2108129 0.0800	1 2300698 0.018	1 2241396 0.0434	1 2242068 0.0247	1 2242404 0.0145
_diffrn_reflns_limit_h_max	0.059	1	1.00	1	4 2108691 5	3 2214695_Fobs 10	3 2108227 12	3 2105046_Fobs 7	3 2242068 11	2 1542452 14	2 2016709_Fobs 20	2 2215248_Fobs 13	2 2100429_Fobs 22	2 2242404 4	1 1519943 19	1 2017665_Fobs 18	1 2219505_Fobs 16	1 2219385_Fobs 36	1 4310360 17	1 2240837 38	1 2211559_Fobs 9	1 2300365_Fobs 8	1 2108129 27
_diffrn_reflns_limit_h_min	0.059	1	1.00	1	5 2237882_Fobs -11	3 2215591_Fobs -19	3 2105046_Fobs -7	3 2108691 -5	2 2242404 -4	2 2017665_Fobs -17	2 2100429_Fobs -22	2 2214695_Fobs -10	2 2211559_Fobs -8	2 2108227 -12	1 2215248_Fobs -13	1 2300698 -6	1 2016709_Fobs -20	1 2240837 -38	1 2108129 -27	1 2219385_Fobs -49	1 1519943 -18	1 1542452 -9	1 4025916_Fobs -14
_diffrn_reflns_limit_index_m_1_max	0.007	1	1.00	1	2 2300698 3	1 2108691 2	1 2100429_Fobs 1
_diffrn_reflns_limit_index_m_1_min	0.007	1	1.00	1	2 2300698 -3	1 2108691 -2	1 2100429_Fobs -1
_diffrn_reflns_limit_index_m_2_max	0.002	1	1.00	1	1 2100429_Fobs 1
_diffrn_reflns_limit_index_m_2_min	0.002	1	1.00	1	1 2100429_Fobs -1
_diffrn_reflns_limit_k_max	0.059	1	1.00	1	5 2215591_Fobs 7	5 2100429_Fobs 19	3 1519943 24	3 2108128 11	2 2242404 20	2 1542452 18	2 2017665_Fobs 15	2 2108129 13	2 2108227 14	2 2214695_Fobs 9	2 2241396 22	1 4310642 4	1 2300387_Fobs 21	1 2016709_Fobs 8	1 2105046_Fobs 35	1 2240837 6
_diffrn_reflns_limit_k_min	0.059	1	1.00	1	4 2016709_Fobs -8	4 2215591_Fobs -7	3 1519943 -24	3 2100429_Fobs -22	3 2242404 -20	3 2219505_Fobs -19	2 1542452 -21	2 2108128 -11	2 2017665_Fobs -18	2 2108227 -14	1 2214695_Fobs -10	1 2105046_Fobs -35	1 2211559_Fobs -12	1 3000464 -15	1 2215248_Fobs -9	1 2108129 -13	1 4310642 -4
_diffrn_reflns_limit_l_max	0.059	1	1.00	1	35 1519943 {5 - 52}	/23	4 2100429_Fobs 14	3 2240837 8	3 1542452 11	2 2242068 9	2 1519943 16	2 2219505_Fobs 20	2 2215248_Fobs 24	2 2300698 6	1 2016709_Fobs 19
_diffrn_reflns_limit_l_min	0.059	1	1.00	1	35 1519943 {-48 - -5}	/23	3 2100429_Fobs -14	3 2240837 -8	2 2300387_Fobs -15	2 2108227 -11	2 2017665_Fobs -26	2 2215248_Fobs -24	2 1519943 -16	2 2105046_Fobs -7	2 2237882_Fobs -21	2 2300698 -6
_diffrn_reflns_number	0.066	1	1.00	1	39 1519943 {546 - 96783}
_diffrn_reflns_point_group_measured_fraction_full	0.015	1	1.00	1	3 2240428 1.000	2 2237882_Fobs 0.999	1 3000464 0.956	1 2108129 0.947	1 2242404 0.998	1 2108128 0.976
_diffrn_reflns_point_group_measured_fraction_max	0.015	1	1.00	1	3 2240428 0.998	1 3000464 0.956	1 2242068 0.996	1 2241396 0.985	1 2237882_Fobs 0.991	1 2108129 0.872	1 2108128 0.953
_diffrn_reflns_reduction_process	0.003	1	1.00	1	1 2215248_Fobs 	1 2105046_Fobs ⏎ STOE X-AREA/INTEGRATE 1.39⏎ elliptical profiles, parameters A=15.2,B=2.7,EMS=0.016
_diffrn_reflns_theta_full	0.056	1	1.00	1	33 1519943 {0.627 - 67.684}	/28	6 2108128 25.242	1 2300387_Fobs 31.87
_diffrn_reflns_theta_max	0.066	1	1.00	1	39 1519943 {0.627 - 72.349}	/38	2 2016709_Fobs 25	1 2219505_Fobs 27.48
_diffrn_reflns_theta_min	0.059	1	1.00	1	35 1519943 {0.069 - 6.59}	/34	2 1519943 3.33	1 2242068 1.405
_diffrn_source	0.056	1	1.00	1	7 2108246 X-ray tube	5 4109804 neutron	4 4105040 Institut Laue Langevin	4 1542452 Enhance (Mo) X-ray Source	3 2242404 micro-focus sealed X-ray tube	3 2020388 sealed X-ray tube	2 2105811 sealed x-ray tube	1 FINAL_p_03 sealed X-Ray tube	1 2241396 sealed tube	1 3000464 300 kV electron microscope	1 2237882_Fobs Enhance (Cu) X-ray Source	1 2105046_Fobs sealed X-ray tube, 12 x 0.4 mm long-fine focus
_diffrn_source_current	0.002	1	1.00	1	1 2105046_Fobs 40
_diffrn_source_power	0.003	1	1.00	1	1 4002072 12	1 2105046_Fobs 2.00
_diffrn_source_target	0.022	1	1.00	1	6 2108246 Cu	4 4109804 W	2 2108250 Co	1 2240428 Mo
_diffrn_source_type	0.024	1	1.00	1	4 4109804 Spallation source	4 4105040 reactor	1 FINAL_p_03 Cu K\a~1~	1 FINAL_p_01 pulsed nuclear reactor	1 4002072 rotating anode	1 3000464 field emission gun	1 2242404 SuperNova (Mo) X-ray Source	1 2021020 synchrotron radiation
_diffrn_source_voltage	0.002	1	1.00	1	1 2105046_Fobs 50
_diffrn_standards_interval_time	0.002	1	1.00	1	1 1519943 120
_diffrn_standards_number	0.002	1	1.00	1	1 2214695_Fobs 0
_exptl_absorpt_coefficient_mu	0.096	1	1.00	1	57 1519943 {0 - 90.782}	/52	6 2108233 0	1 2211559_Fobs 0.244
_exptl_absorpt_correction_T_max	0.231	1	1.00	1	137 1519943 {0.07225 - 1.00127}	/58	48 1519943 1.00000	5 DRP053__EX_POL_RT_SJ_p_05 0.95283
_exptl_absorpt_correction_T_min	0.231	1	1.00	1	137 1519943 {0.0323 - 1.00127}	/67	41 4100306 1.00000	5 4309913 0.56048
_exptl_absorpt_correction_details	0.002	1	1.00	1	1 2010647_Fobs North, Philliphs & Mathews (1968)
_exptl_absorpt_correction_type	0.083	1	1.00	1	12 2008271_Fobs none	10 1519943 multi-scan	7 2108128 gaussian	4 2003032_Fobs psi-scan	3 2105046_Fobs integration	2 2009330_Fobs psi scan	2 2100429_Fobs Sphere	2 2215591_Fobs empirical	1 4310642 None	1 4310360 Cylindrical	1 2240837 numerical	1 2011097_Fobs \y-scan	1 2300699 plate	1 2108691 analytical	1 2214695_Fobs Multi-scan
_exptl_absorpt_process_details	0.245	1	1.00	1	129 1542452 {text}	13 1519943 {line}	3 2108227 {word}	/56	41 4100306    GSAS Absorption/surface roughness correction: function number 0⏎ No correction is applied.	7 2108246    FullProf Absorption/surface roughness correction    ⏎ No correction is applied ?.                                            [...]
_exptl_crystal_F_000	95.281	1	1.00	1	56387 1100908 {9.15 - 864435}
_exptl_crystal_colour	0.054	1	1.00	1	9 1542452 colourless	7 2108244 yellow	2 2105046_Fobs black	2 2016709_Fobs white	1 4025916_Fobs Colourless 	1 3000464 Yellow	1 2242068 orange	1 1519943 pale blue	1 2100429_Fobs transparent	1 2219505_Fobs colorless	1 2108227 light-green	1 2240428 clear light colourless	1 2108449 White	1 2237882_Fobs clear orangish orange	1 2108691 dark orange	1 2214695_Fobs Colorless
_exptl_crystal_colour_lustre	0.003	1	1.00	1	2 2237882_Fobs clear
_exptl_crystal_colour_modifier	0.003	1	1.00	1	1 2240428 light	1 2237882_Fobs orangish
_exptl_crystal_colour_primary	0.014	1	1.00	1	6 1542452 colourless	2 2237882_Fobs orange
_exptl_crystal_density_diffrn	0.112	1	1.00	1	66 1519943 {1.099 - 8.5279}	/60	3 2108235 2.7155
_exptl_crystal_density_method	0.039	1	1.00	1	22 1519943 not measured	1 2014284_Fobs not  measured
_exptl_crystal_description	0.057	1	1.00	1	3 2105811 powder	3 2108128 prism	3 2016709_Fobs rectangular	3 2105046_Fobs block	3 2013791_Fobs plate	2 2215591_Fobs prismatic	2 2211559_Fobs needle	2 2100429_Fobs Sphere	2 2237882_Fobs irregular	1 8102661_Fobs Plate	1 2214695_Fobs Block	1 1542452 plank	1 1519943 thin plate	1 2219505_Fobs platelet	1 2108691 isometric	1 2108449 Table	1 4025916_Fobs Prism	1 2300387_Fobs tabular	1 2300699 sphere	1 3000464 needle like crystal
_exptl_crystal_face_index_h	0.005	8	9.00	10	13 2105046_Fobs 0	4 2105046_Fobs 1	3 2105046_Fobs -5	3 2105046_Fobs -1	1 2105046_Fobs 4	1 2105046_Fobs -6	1 2242404 5	1 2105046_Fobs 3
_exptl_crystal_face_index_k	0.005	8	9.00	10	6 8102661_Fobs 0	5 2105046_Fobs 1	4 2105046_Fobs -1	1 2242404 19	1 2242404 3	1 2242404 16	1 2242404 -19	1 2105046_Fobs -11	1 2105046_Fobs 4	1 2105046_Fobs -4	1 2105046_Fobs 10	1 2105046_Fobs -8	1 2105046_Fobs -12	1 2105046_Fobs 7	1 2242404 -16
_exptl_crystal_face_index_l	0.005	8	9.00	10	6 2105046_Fobs 0	3 2105046_Fobs 1	3 2105046_Fobs -1	2 2105046_Fobs -5	2 2242404 2	1 2242404 9	1 2105046_Fobs 5	1 8102661_Fobs -2	1 2242404 16	1 2105046_Fobs -3	1 2242404 -11	1 2105046_Fobs 7	1 2242404 -9	1 2242404 11	1 2105046_Fobs -10	1 2242404 -16
_exptl_crystal_face_perp_dist	0.005	8	9.00	10	27 2105046_Fobs {0.0233 - 0.2968}	/25	2 8102661_Fobs 0.030	2 8102661_Fobs 0.120	1 8102661_Fobs 0.130
_exptl_crystal_preparation	0.002	1	1.00	1	1 2240428 ⏎Cesium dicarba-7,8-nido-undecaborate was synthesized according to published⏎ procedure (Dymon et al. 2008).  Cesium dicarba-7,8[...]
_exptl_crystal_recrystallization_method	0.002	1	1.00	1	1 2240428 ⏎The solid residue was dissolved in a small amount of absolute ethanol and⏎ crystals were grown by slow vapor diffusion of hexan[...]
_exptl_crystal_size_max	0.054	1	1.00	1	32 1519943 {0.02 - 0.497}	/27	4 2016709_Fobs 0.3	2 2240837 0.26	2 1519943 0.08	1 2219385_Fobs 0.497
_exptl_crystal_size_mid	0.052	1	1.00	1	31 1519943 {0.02 - 0.411}	/25	4 2016709_Fobs 0.2	2 2242404 0.25	2 2241396 0.29	2 1519943 0.06	1 2237882_Fobs 0.38
_exptl_crystal_size_min	0.054	1	1.00	1	32 1519943 {0.003 - 0.26}	/24	4 2108449 0.05	2 2240837 0.06	2 2108129 0.17	2 2215245_Fobs 0.1	2 1519943 0.02	2 2016709_Fobs 0.15	1 2013791_Fobs .08
_exptl_crystal_size_rad	0.003	1	1.00	1	1 2108227 0.09	1 2100429_Fobs 0.117
_exptl_oxdiff_crystal_face_indexfrac_h	0.002	9	9.00	9	1 2242404 -0.0836	1 2242404 0.2110	1 2242404 -0.0210	1 2242404 -0.1332	1 2242404 -5.3428	1 2242404 -5.3296	1 2242404 5.2037	1 2242404 0.2444	1 2242404 -0.2335
_exptl_oxdiff_crystal_face_indexfrac_k	0.002	9	9.00	9	1 2242404 -18.6272	1 2242404 -0.5380	1 2242404 -0.7958	1 2242404 0.5135	1 2242404 0.6916	1 2242404 2.7135	1 2242404 18.6838	1 2242404 16.3510	1 2242404 -16.3553
_exptl_oxdiff_crystal_face_indexfrac_l	0.002	9	9.00	9	1 2242404 9.2204	1 2242404 -16.1154	1 2242404 16.1385	1 2242404 -9.2823	1 2242404 -4.8568	1 2242404 1.0197	1 2242404 2.4032	1 2242404 -11.2504	1 2242404 11.2474
_exptl_oxdiff_crystal_face_x	0.002	9	9.00	9	1 2242404 0.0786	1 2242404 0.8439	1 2242404 -0.8400	1 2242404 0.0815	1 2242404 -0.0787	1 2242404 0.9442	1 2242404 0.2009	1 2242404 0.0515	1 2242404 -0.9446
_exptl_oxdiff_crystal_face_y	0.002	9	9.00	9	1 2242404 0.9942	1 2242404 -0.5166	1 2242404 0.5142	1 2242404 -0.0505	1 2242404 -0.0309	1 2242404 0.2801	1 2242404 -0.9922	1 2242404 0.0603	1 2242404 -0.2802
_exptl_oxdiff_crystal_face_z	0.002	9	9.00	9	1 2242404 -0.0730	1 2242404 0.1448	1 2242404 -0.9982	1 2242404 -0.1732	1 2242404 0.0969	1 2242404 0.9954	1 2242404 0.1731	1 2242404 -0.9778	1 2242404 -0.1711
_exptl_special_details	0.056	1	1.00	1	31 DRP053__EX_POL_RT_SJ_p_01  ?	2 4105040 TiZr gas cell ILL 03PG50TZ7
_f_calc_maximum	0.003	1	1.00	1	1 2300509 102.89	1 2106020 804
_f_multiplier	0.002	1	1.00	1	1 2004620_Fobs 10.00
_geom_angle	0.049	2	113.10	582	3280 1542452 {0 - 180}
_geom_angle_atom_site_label_1	0.054	2	232.75	2836	7448 1542452 {word}	/378	2334 2108691 Bi	761 1542452 O2	481 1542452 O3	443 1542452 O1	287 2108691 I
_geom_angle_atom_site_label_2	0.054	2	232.75	2836	7448 1542452 {word}	/246	2477 2108691 Bi	561 2108691 B	430 2108691 I	243 1542452 O3
_geom_angle_atom_site_label_3	0.054	2	232.75	2836	7448 1542452 {word}	/492	1466 2016709_Fobs O4	1102 2105046_Fobs O3	997 2016709_Fobs O2	430 2108691 Bi	295 1542452 O1
_geom_angle_av	0.005	540	1389.33	2836	4168 2108691 {0 - 180}
_geom_angle_max	0.005	540	1389.33	2836	4168 2108691 {0 - 180}
_geom_angle_min	0.005	540	1389.33	2836	4168 2108691 {0 - 180}
_geom_angle_publ_flag	0.008	127	251.60	582	829 2017665_Fobs yes	429 2105811 no
_geom_angle_site_ssg_symmetry_1	0.005	475	1226.67	2514	3680 2108691 {word}	/31	335 2108691 2_5555	317 2108691 1_6555	294 2108691 1_4555	290 2108691 1_5545	273 2108691 2_6555	245 2108691 1_5565	179 2108691 1_4545
_geom_angle_site_ssg_symmetry_3	0.005	461	1219.67	2531	3659 2108691 {word}	/30	444 2108691 2_5555	325 2108691 4_5555	251 2108691 4_5565	245 2108691 1_6555	234 2108691 2_6555	233 2108691 3_5555	206 2108691 3_5565	164 2108691 1_5565
_geom_angle_site_symmetry_1	0.022	3	61.77	408	729 2017665_Fobs {word}	74 2108129 {2 - 6}	/56	94 2017665_Fobs 2_555	61 2240837 6	46 2105046_Fobs 1_455	43 2105046_Fobs 1_655	42 2105046_Fobs 2_655	38 2017665_Fobs 2_445
_geom_angle_site_symmetry_3	0.022	2	71.38	457	883 2017665_Fobs {word}	45 2108129 {2 - 6}	/56	108 2017665_Fobs 2_555	69 2105046_Fobs 1_455	54 2300387_Fobs 7_575	49 2300387_Fobs 5_565	48 2105046_Fobs 5_655	46 2105046_Fobs 7_655
_geom_bond_atom_site_label_1	0.056	2	49.79	157	1643 1542452 {word}	/251	116 2108691 Bi	46 2108691 B
_geom_bond_atom_site_label_2	0.056	2	49.79	157	1643 1542452 {word}	/485	89 1542452 O2	85 2016709_Fobs O3	75 2016709_Fobs O4
_geom_bond_distance	0.051	2	48.27	157	1448 1542452 {0 - 5.811}	/867	66 2215591_Fobs 0.9600
_geom_bond_distance_av	0.005	57	65.00	69	195 2100429_Fobs {1.2055 - 4.1111}	/77	8 2100429_Fobs 2.843(5)
_geom_bond_distance_max	0.007	57	76.75	112	307 2100429_Fobs {0.066 - 6.118}	/113	8 2100429_Fobs 2.906(5)
_geom_bond_distance_min	0.007	57	76.75	112	307 2100429_Fobs {0.066 - 5.66}	/108	8 2300698 3.3382(15)
_geom_bond_publ_flag	0.010	34	72.17	123	224 2105811 no	209 2017665_Fobs yes
_geom_bond_site_ssg_symmetry_2	0.005	48	69.00	101	207 2108691 {word}	/30	27 2108691 2_5555	15 2108691 3_5555	15 2108691 4_5555	14 2108691 1_6555	13 2108691 1_5545	12 2108691 2_6555	10 2108691 1_5565
_geom_bond_site_symmetry_2	0.024	2	16.21	56	213 2017665_Fobs {word}	14 2108129 {2 - 6}	/64	20 2017665_Fobs 2_555	12 2017665_Fobs 3_555	11 2300365_Fobs 6_655
_geom_contact_atom_site_label_1	0.002	226	226.00	226	226 2219505_Fobs {word}	/54	13 2219505_Fobs F(5)	11 2219505_Fobs F(6)
_geom_contact_atom_site_label_2	0.002	226	226.00	226	226 2219505_Fobs {word}	/54	13 2219505_Fobs F(5)	11 2219505_Fobs F(6)
_geom_contact_distance	0.002	226	226.00	226	226 2219505_Fobs {2.429 - 3.595}
_geom_contact_site_symmetry_2	0.002	198	198.00	198	36 2219505_Fobs 3_565	32 2219505_Fobs 3_666	17 2219505_Fobs 4_455	17 2219505_Fobs 4_554	15 2219505_Fobs 1_655	15 2219505_Fobs 1_455	13 2219505_Fobs 3_665	10 2219505_Fobs 2_645	10 2219505_Fobs 2_655	9 2219505_Fobs 3_566	8 2219505_Fobs 2_555	8 2219505_Fobs 2_545	4 2219505_Fobs 4_555	4 2219505_Fobs 4_454
_geom_hbond_angle_DHA	0.014	1	2.75	4	22 2021020 {116.2 - 177}
_geom_hbond_atom_site_label_A	0.014	1	2.75	4	5 2105812 N1	2 2240837 O2	2 2215245_Fobs O1	2 2215245_Fobs O3	2 2215245_Fobs O4	2 2105811 Cl1	2 2021020 O5a	1 2021020 O3b	1 2105812 O11	1 2105812 O5	1 2021020 O3a	1 2105812 O12
_geom_hbond_atom_site_label_D	0.014	1	2.75	4	3 2240837 O1	2 2215245_Fobs C4	2 2021020 C11a	1 2215245_Fobs C17	1 2242404 C2	1 2215245_Fobs C15	1 2105812 O12	1 2105812 O9	1 2105812 O6	1 2215248_Fobs C14	1 2105811 O55	1 2242404 O2	1 2105811 N7	1 2021020 C5a	1 2215245_Fobs N1	1 2105812 O7	1 2021020 C13a	1 2237882_Fobs C19
_geom_hbond_atom_site_label_H	0.014	1	2.75	4	22 2021020 {word}	/21	2 2215245_Fobs H4	1 2240837 H1B
_geom_hbond_distance_DA	0.014	1	2.75	4	22 2021020 {2.696 - 3.553}
_geom_hbond_distance_DH	0.014	1	2.75	4	4 2021020 1.00	2 2242404 0.82	2 2242404 0.93	1 2237882_Fobs 0.99	1 2215245_Fobs 0.89	1 2215245_Fobs 0.91	1 2105812 0.91(2)	1 2215248_Fobs 1.045(5)	1 2215245_Fobs 0.97	1 2105812 0.807(17)	1 2105812 0.82(2)	1 2105811 0.867(12)	1 2105812 0.874(19)	1 2105811 0.952(16)	1 2215245_Fobs 0.92	1 2240837 0.820(18)	1 2240837 0.814(18)
_geom_hbond_distance_HA	0.014	1	2.75	4	22 2021020 {1.911 - 2.79}
_geom_hbond_publ_flag	0.005	1	2.33	4	6 2105811 no	1 2215248_Fobs yes
_geom_hbond_site_symmetry_A	0.007	1	2.50	4	2 2215245_Fobs 3_565	2 2021020 1_545	1 2215248_Fobs 3_775	1 2215245_Fobs 3_665	1 2021020 3_556	1 2021020 4_457	1 2240837 2_657	1 2215245_Fobs 4_576
_geom_hbond_site_symmetry_D	0.002	4	4.00	4	2 2242404 3_665	1 2242404 4_475	1 2242404 3_766
_geom_torsion	0.027	2	73.19	297	1171 1542452 {-180 - 180}
_geom_torsion_atom_site_label_1	0.027	2	73.19	297	1171 1542452 {word}	/194	76 1542452 C2	70 1542452 C1	39 2240428 B5
_geom_torsion_atom_site_label_2	0.027	2	73.19	297	1171 1542452 {word}	/147	91 1542452 C1	73 1542452 C2	42 1542452 C7
_geom_torsion_atom_site_label_3	0.027	2	73.19	297	1171 1542452 {word}	/167	62 2240428 B8	48 2240428 B7
_geom_torsion_atom_site_label_4	0.027	2	73.19	297	1171 1542452 {word}	/209	42 2240428 B9
_geom_torsion_site_symmetry_1	0.005	2	5.33	12	4 2219505_Fobs 4_555	4 2219505_Fobs 2_545	2 2240837 6_565	2 2219505_Fobs 2_555	2 2219505_Fobs 4_454	2 2219385_Fobs 2_655
_geom_torsion_site_symmetry_3	0.002	8	8.00	8	4 2219505_Fobs 4_555	4 2219505_Fobs 2_545
_geom_torsion_site_symmetry_4	0.003	2	6.00	10	4 2219505_Fobs 4_555	4 2219505_Fobs 2_545	2 2219385_Fobs 2_655	1 2219505_Fobs 2_555	1 2219505_Fobs 4_454
_gsas_exptl_extinct_corr_T_max	0.052	1	1.00	1	31 4309913 1.00000
_gsas_exptl_extinct_corr_T_min	0.052	1	1.00	1	31 4309913 1.00000
_gsas_exptl_extinct_corr_t_max	0.113	1	1.00	1	67 4100306 1.00000
_gsas_exptl_extinct_corr_t_min	0.113	1	1.00	1	67 4100306 1.00000
_gsas_i100_meas	0.419	14	704.09	3793	174615 2013056_Fobs {0 - 100.12}
_gsas_proc_ls_prof_r_b_factor	0.005	1	1.00	1	1 3000356 0.04213	1 3000355 0.04210	1 3000354 0.04650
_gsas_proc_ls_prof_wr_b_factor	0.005	1	1.00	1	1 3000356 0.05456	1 3000355 0.04844	1 3000354 0.06134
_hkl_oxdiff_ba	0.003	8714	29761.00	50808	15226 4334258 1	10346 4334258 2	8543 4334258 4	8495 4334258 3	8494 4334258 5	8418 4334258 6
_hkl_oxdiff_f2	0.003	8714	29761.00	50808	59522 4334258 {-450.896 - 134934}
_hkl_oxdiff_h	0.003	8714	29761.00	50808	59522 4334258 {-18 - 18}	/37	2926 4334258 -1
_hkl_oxdiff_k	0.003	8714	29761.00	50808	59522 4334258 {-39 - 39}	/79	1303 4334258 -2
_hkl_oxdiff_l	0.003	8714	29761.00	50808	59522 4334258 {-47 - 47}
_hkl_oxdiff_sig	0.003	8714	29761.00	50808	59522 4334258 {3.87867 - 1918.67}
_i_f_calc_maximum	0.002	1	1.00	1	1 2013491_Fobs 137.77
_i_f_squared_multiplier	0.002	1	1.00	1	1 2013491_Fobs 1.000
_i_refln_list_code	0.002	1	1.00	1	1 2013491_Fobs 4
_i_title	0.002	1	1.00	1	1 2013491_Fobs 1,2,4,5-cyclohexanetetracarboxylic acid
_ii_f_calc_maximum	0.002	1	1.00	1	1 2013492_Fobs 108.83
_ii_f_squared_multiplier	0.002	1	1.00	1	1 2013492_Fobs 1.000
_ii_refln_list_code	0.002	1	1.00	1	1 2013492_Fobs 4
_ii_title	0.002	1	1.00	1	1 2013492_Fobs  1,2,4,5-cyclohexanetetracalboxylic dianhydride
_iucr_geom_hbonds_special_details	0.002	1	1.00	1	1 2242404 ⏎
_iucr_refine_fcf_details	0.003	1	1.00	1	1 2021184 ⏎_computing_structure_refinement   'olex2.refine (Bourhis et al., 2015)'⏎_shelx_refln_list_code            4⏎loop_⏎  _space_grou[...]	1 2020937 ⏎data_I⏎_computing_structure_refinement   'SHELXL-2016/6 (Sheldrick, 2015)'⏎_shelx_refln_list_code            4⏎loop_⏎  _space_g[...]
_iucr_refine_instructions_details	0.012	1	1.00	1	1 2242068 ⏎⏎    ig_a.res created by SHELXL-2014/7⏎⏎TITL ig_a.res in P2(1)/c⏎CELL 0.71073 8.4125 14.4921 7.4679 90 116.053 90⏎ZERR 1 0.0016[...]	1 2241396 ⏎TITL 1 in C2/c⏎CELL 0.71073 13.5332 14.9825 22.71793 90 106.2048 90⏎ZERR 8 0.0006 0.0007 0.00125 0 0.001 0⏎LATT 7⏎SYMM -X,+Y,0.[...]	1 2240837 ⏎TITL sh-262 in C2/m⏎CELL 0.71073 30.6905 6.7321 6.9435 90 99.811 90⏎ZERR 2 0.0027 0.0003 0.0006 0 0.007 0⏎LATT 7⏎SYMM -X,+Y,-Z⏎[...]	1 2240428 ⏎TITL Maxk2_BDMIMorthocarborane_0m in P21/n #14⏎REM reset to P21/n #14⏎CELL 0.71073 9.5242 11.5173 16.3357 90 104.821 90⏎ZERR 4 [...]	1 2108129 ⏎⏎    srfrubr1.res created by SHELXL-2014/7⏎⏎TITL srfrubr in C2⏎CELL 0.71073 16.439 8.024 11.1931 90 128.142 90⏎ZERR 4 0.0012 0.[...]	1 2242404 ⏎TITL CF solution in P21/c⏎ exp_585.res created by SHELXL-2016/4 at 15:07:53 on 16-Dec-2017⏎CELL 0.71073 3.8064 16.156 11.4585 9[...]	1 2108128 ⏎    cafrubr2.res created by SHELXL-2014/7⏎⏎TITL ris in C2⏎CELL 0.71073 16.1449 7.8881 11.4702 90 128.842 90⏎ZERR 4 0.0007 0.000[...]
_iucr_refine_reflections_details	0.005	1	1.00	1	1 4120059  ⏎   4   0   0  590.15   14.93 ⏎   6   0   0  104.43    2.77 ⏎   8   0   0   14.47    0.62 ⏎  10   0   0  143.23    3.85 ⏎  12  [...]	1 2108528 ⏎⏎ -16  -9 -12 236.640 126.120   5⏎ -16  -9 -11 336.604 172.683   5⏎ -16  -9 -10 174.755 103.695   5⏎ -16  -9  -9 262.640 172.94[...]	1 2108527 ⏎⏎ -15   4  -3 21.7089 81.6717   7⏎ -14  -2 -11 151.383 161.149   7⏎ -14  -1 -12-114.315 122.575   7⏎ -14  -1 -11 148.678 137.93[...]
_jana_atom_site_crenel_ortho_func_c	0.002	1	1.00	1	1 2108691 0.000000
_jana_atom_site_crenel_ortho_func_eps	0.002	1	1.00	1	1 2108691 0.950000
_jana_atom_site_crenel_ortho_func_id	0.002	1	1.00	1	1 2108691 1
_jana_atom_site_crenel_ortho_func_w	0.002	1	1.00	1	1 2108691 0.500000
_jana_atom_site_displace_legendre_atom_site_label	0.002	6	6.00	6	6 2300698 Cl
_jana_atom_site_displace_legendre_axis	0.002	6	6.00	6	2 2300698 z	2 2300698 y	2 2300698 x
_jana_atom_site_displace_legendre_param_coeff	0.002	6	6.00	6	5 2300698 0	1 2300698 0.009(3)
_jana_atom_site_displace_legendre_param_order	0.002	6	6.00	6	3 2300698 2	3 2300698 1
_jana_atom_site_fourier_wave_vector_q1_coeff	0.005	3	3.33	4	3 2108691 2	3 2108691 3	3 2108691 1	1 2108691 0
_jana_atom_site_u_legendre_atom_site_label	0.003	12	12.00	12	12 2300698 Cl	12 2108691 B
_jana_atom_site_u_legendre_param_coeff	0.003	12	12.00	12	18 2108691 0	1 2300698 0.031(7)	1 2300698 -0.020(10)	1 2300698 0.033(13)	1 2108691 0.0138(14)	1 2108691 0.0225(17)	1 2108691 0.0283(18)
_jana_atom_site_u_legendre_param_order	0.003	12	12.00	12	12 2108691 2	12 2108691 1
_jana_atom_site_u_legendre_tens_elem	0.003	12	12.00	12	4 2108691 U23	4 2108691 U13	4 2108691 U12	4 2108691 U33	4 2108691 U22	4 2108691 U11
_jana_refln_twin_domain	0.041	164	6212.79	81255	54076 2018922_Fobs 1	36037 2018922_Fobs -2	27030 2018922_Fobs -3	13675 2018922_Fobs -4	10377 2018922_Fobs -5	7912 2019540 2
_journal_coden_ASTM	0.041	1	1.00	1	20 4100306 JACSAT	4 2006467 ACSCEE
_journal_coeditor_code	59.067	1	1.00	1	34956 2004998_Fobs {word}
_journal_coeditor_notes	0.003	1	1.00	1	1 2213921_Fobs   ?	1 2011161_Fobs  ?
_journal_issue	78.116	1	1.00	1	4551 2004231_Fobs 12	4149 2003739_Fobs 8	4094 2003032_Fobs 6	4050 1100908 11	4014 2003649_Fobs 7	3914 2002995_Fobs 5	3823 2002915_Fobs 2	3695 2002932_Fobs 4	3597 2003931_Fobs 9	3556 2002925_Fobs 1	3498 2003995_Fobs 10	3267 2002947_Fobs 3	10 I2MB_T_p_01 24	4 4105040 37	4 4109804 33	2 4100306 40	1 4101528 27
_journal_name_full	78.447	1	1.00	1	36778 2200000_Fobs Acta Crystallographica Section E	7993 1100908 Acta Crystallographica Section C	1397 2002915_Fobs Acta Crystallographica Section B	131 4300179 Inorganic Chemistry	47 4100306 Journal of the American Chemical Society	31 2300003_Fobs Journal of Applied Crystallography	22 4025333 Journal of Organic Chemistry	14 4517227 Cryst. Growth & Design	4 2006467 ⏎ Acta Crystallographica, Section C: Crystal Structure Communications	2 1519649 Mineralogical Magazine	1 2019114_Fobs Acta Crystallographica, Section C	1 4025916_Fobs Russian Journal of Inorganic Chemistry	1 1551447 Nature Chemistry	1 2233716_Fobs Acta Crystallographica, Section E	1 2310147 Acta Crystallographica	1 4002072 Chemistry of Materials
_journal_page_first	78.437	1	1.00	1	42793 1100908 {word}	3626 1519649 {1 - 16212}
_journal_page_last	46.313	1	1.00	1	23785 1100908 {word}	3623 1519649 {4 - 16224}
_journal_paper_doi	0.095	1	1.00	1	56 1100908 {word}	/23	14 4517227 10.1021/acs.cgd.9b00907	10 I2MB_T_p_01 10.1021/ja077762f	4 4109804 10.1021/ja0727363	4 4105040 10.1021/ja9052569	4 4117483 10.1021/ja211517h	2 4100306 10.1021/ja053489a
_journal_techeditor_notes	0.005	1	1.00	1	2 2011161_Fobs  ?	1 2213921_Fobs   ?
_journal_volume	78.437	1	1.00	1	46419 1100908 {2 - 134}	/48	5754 2015717_Fobs 63	4864 2017921_Fobs 67	4739 2016912_Fobs 65	4574 2017461_Fobs 66	4461 2018339_Fobs 68	4163 2014295_Fobs 62	4076 2016368_Fobs 64	3081 2014597_Fobs 61	2183 2013725_Fobs 60
_journal_year	78.401	1	1.00	1	46398 1100908 {1967 - 2019}	/25	5770 2015717_Fobs 2007	4865 2017921_Fobs 2011	4760 2016912_Fobs 2009	4623 2017461_Fobs 2010	4471 2018339_Fobs 2012	4164 2014295_Fobs 2006	4088 2016368_Fobs 2008	3099 2014597_Fobs 2005	2201 2013725_Fobs 2004
_observed_status	0.003	2798	6119.50	9441	6333 2003165_Fobs o	5906 2003165_Fobs <
_olex2_date_sample_data_collection	0.003	1	1.00	1	1 2242404 2017-12-15	1 2240428 6-17-13
_olex2_date_sample_submission	0.002	1	1.00	1	1 2240428 11-23-14
_olex2_refinement_description	0.012	1	1.00	1	1 3000464 ⏎1. Twinned data refinement⏎ Scales: 0.804(7)⏎ 0.196(7)⏎2. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎ At 1.5 times of:⏎  Al[...]	1 2242404 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎ At 1.5 times of:⏎  All O(H) groups⏎2.a Aromatic/amide H refined with riding [...]	1 2242068 ⏎1. Twinned data refinement⏎ Scales: 0.7892(12) 0.2108(12)⏎2. Fixed Uiso⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎3.a Idealised M[...]	1 2241396 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎2.a Aromatic/amide H refined with rid[...]	1 2240428 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All B(H) groups, All C(H) groups, All C(H,H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎2[...]	1 2240837 ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎2. Restrained distances⏎ O1-H1A = O1-[...]	1 2237882_Fobs ⏎1. Fixed Uiso⏎ At 1.2 times of:⏎  All C(H) groups, All C(H,H) groups⏎ At 1.5 times of:⏎  All C(H,H,H) groups⏎2.a Secondary CH2 [...]
_olex2_submission_original_sample_id	0.002	1	1.00	1	1 2240428 maxk2
_olex2_submission_special_instructions	0.010	1	1.00	1	6 2240428 No special instructions were received
_oxdiff_exptl_absorpt_empirical_details	0.002	1	1.00	1	1 2242404 ⏎Empirical correction (ABSPACK) includes:⏎- Absorption correction using spherical harmonics⏎- Frame scaling
_oxdiff_exptl_absorpt_empirical_full_max	0.002	1	1.00	1	1 2242404 1.429
_oxdiff_exptl_absorpt_empirical_full_min	0.002	1	1.00	1	1 2242404 0.737
_oxford_structure_analysis_title	0.057	1	1.00	1	34 2104639_Fobs {line}	/34	1 2104660_Fobs sphn03 in P2(1)
_pd_block_diffractogram_id	0.002	1	1.00	1	1 4104626 TCMP_dimer_profile
_pd_block_id	0.514	1	1.00	1	88 BL2810_p_01 {line}	216 1518798 {word}	/173	18 4313200 |POWSET_01||	5 YBFO8_p_03 2005-04-23T16:53|YBFO8_H_03|Pavel_Karen|D2B
_pd_calc_intensity_net	0.159	782	6292.27	38914	591473 1518798 {0 - 348771}
_pd_calc_intensity_total	0.622	130	4890.16	52408	1799579 1543051 {-23.6 - 8.2315e+06}
_pd_calc_method	0.389	1	1.00	1	217 2020388 Rietveld Refinement	13 2107462    Rietveld Refinement
_pd_calibration_special_details	0.061	1	1.00	1	30 DRP053__EX_POL_RT_SJ_p_01  ?	4 4109804 Powder pattern normalized by vanadium incident spectrum	1 FINAL_p_03 Si external standard	1 FINAL_p_01  Vanadium incoherent scattering pattern has been used for the⏎incident TOF spectrum calibration; Al2O3 standard sample was used [...]
_pd_char_colour	0.024	1	1.00	1	4 4109804 dark grey	3 4311660 White	2 2105811 colourless	2 2021020 white	1 2108856 green	1 2108251 dark blue	1 2108247 pale brown-pink
_pd_char_particle_morphology	0.002	1	1.00	1	1 2108856 powder
_pd_instr_dist_mono/spec	0.005	1	1.00	1	3 2020388 130
_pd_instr_dist_spec/detc	0.005	1	1.00	1	2 2020388 173	1 FINAL_p_03 130
_pd_instr_dist_src/mono	0.005	1	1.00	1	3 2020388 260
_pd_instr_location	0.086	1	1.00	1	34 2020388  ?	4 4109804 Manuel Lujan Jr. Neutron Scattering Center, LANSCE	4 2108246  'PANalytical X'Pert Pro MPD, MERI, Sheffield Hallam University'	3 2300577  ?                                                                           	3 2108249  'PANalytical Empyrean, MERI, Sheffield Hallam University'	1 2300576  ?                                                                          	1 FINAL_p_03 STADI/P STOE Department of Chemistry, MSU, 119992 Moscow, Russia	1 FINAL_p_01 High Resolution Fourier Diffractometer, JINR, 141980 Dubna, Russia
_pd_instr_radiation_probe	0.194	1	1.00	1	104 4310585_4310586 neutron	11 4115657 x-ray
_pd_meas_2theta	0.002	6474	6474.00	6474	6474 4335253 {5.05897 - 90.0495}
_pd_meas_2theta_fixed	0.098	1	1.00	1	12 DRP053__EX_POL_RT_SJ_p_05 90.00	11 DRP053__EX_POL_RT_SJ_p_01 35.00	11 DRP053__EX_POL_RT_SJ_p_04 145.00	4 NEUTRON_FD3_2_p_04 63.62	4 NEUTRON_FD3_2_p_05 91.3	4 NEUTRON_FD3_2_p_08 154.4	2 NEUTRON_FD3_2_p_02 17.98	2 I2MB_T_p_04 34.96	2 4117483 168.33	2 BA3BIIR2O9_70K_p_02 89.58	1 FINAL_p_01 152.00	1 TCO2_295K_HIPD_12-1-_p_04 -90.00	1 4109804 153.00	1 TCO2_295K_HIPD_12-1-_p_02 -153.00
_pd_meas_2theta_range_inc	0.199	1	1.00	1	118 2020388 {0.001 - 5}	/24	33 CB1-4_p_02 0.05	26 2020388 0.02	14 2021020 0.01	5 4309913 0.002
_pd_meas_2theta_range_max	0.199	1	1.00	1	118 2020388 {0 - 180}	/46	14 4313204 134.95	11 4315790 145.0	9 YBFO8_p_03 150.0	6 4105291 90.0	5 YBFO8_p_02 157.0
_pd_meas_2theta_range_min	0.199	1	1.00	1	118 2020388 {0 - 18.008}	/37	16 4300179 3.0	16 4315790 7.0	12 4102189 1.0	6 4105291 10.02	5 YBFO8_p_02 12.0
_pd_meas_2theta_scan	0.027	40	16437.25	64494	262996 1543051 {0.5 - 120}
_pd_meas_counts	0.005	1280	2174.00	3498	6522 2300615 {0 - 24263}
_pd_meas_counts_total	0.159	564	4597.19	30464	432136 2020388 {-37600 - 879596}
_pd_meas_intensity	0.002	6474	6474.00	6474	6474 4335253 {60 - 6867}
_pd_meas_intensity_sigma	0.003	130	249.50	369	499 2012968_Fobs {0.001 - 70.748}
_pd_meas_intensity_total	0.411	130	7555.86	67691	2 I2MB_T_p_06 {word}	1836073 2012968_Fobs {-0.00163 - 7.74097e+06}
_pd_meas_number_of_points	0.524	1	1.00	1	310 2020388 {0 - 49575}	/103	14 4313204 2640
_pd_meas_point_id	0.003	1800	4137.00	6474	8274 4101988 {1 - 6474}
_pd_meas_scan_method	0.034	1	1.00	1	10 2020388 step	5 2108246 cont	4 4109804 tof	1 FINAL_p_01 TOF
_pd_meas_special_details	0.052	1	1.00	1	31 DRP053__EX_POL_RT_SJ_p_01   ?
_pd_meas_time_of_flight	0.252	1148	3744.59	5897	557944 DRP053__EX_POL_RT_SJ_p_01 {1000 - 135554}
_pd_phase_block_id	0.355	1	2.79	5	16 BL2810_p_01 {line}	569 4100306 {word}	/91	18 4313200 |PHASE_3||
_pd_phase_id	0.350	1	2.82	5	203 4100306 1	154 NEUTRON_FD3_2_p_02 2	139 DRP053__EX_POL_RT_SJ_p_01 3	47 4105040 4	37 DRP053__EX_POL_RT_SJ_p_01 5	4 4105040 6
_pd_phase_mass_%	0.139	1	2.82	5	231 4100306 {0.13 - 100}	/61	15 DRP053__EX_POL_RT_SJ_p_01 0.13	15 DRP053__EX_POL_RT_SJ_p_01 43.1(6)	15 DRP053__EX_POL_RT_SJ_p_01 55.84	15 DRP053__EX_POL_RT_SJ_p_01 0.950(20)	12 DRP053__NONEX_POL_RT_p_01 39.5(6)	12 DRP053__NONEX_POL_RT_p_01 60.3	12 DRP053__NONEX_POL_RT_p_01 0.15	10 I2MB_T_p_01 100.0
_pd_phase_name	0.010	1	1.00	1	3 4311660 Li2BeD4	1 4310588 CDCLPO3C2N	1 2021812 form III Pac21 MSL	1 2021811 form III Pc SML 100K
_pd_prep_pressure	0.007	1	1.00	1	4 4109804 101.325
_pd_prep_temperature	0.014	1	1.00	1	4 4109804 973	4 4105040 180
_pd_proc_2theta_corrected	0.215	782	7096.09	64494	901203 1518798 {0.4923 - 36715.6}
_pd_proc_2theta_range_inc	0.204	1	1.00	1	121 1543051 {0.002 - 5}	/24	33 CB1-4_p_02 0.05	26 2020388 0.02	13 2021020 0.01	6 4101988 0.002
_pd_proc_2theta_range_max	0.206	1	1.00	1	122 1543051 {-0.04 - 180}	/66	11 4315790 145.0	6 4105291 90.0
_pd_proc_2theta_range_min	0.206	1	1.00	1	122 1543051 {-0.103218 - 18.277}	/62	16 4315790 7.0	6 4105291 10.02
_pd_proc_d_spacing	0.262	643	3545.59	9809	549566 2107284 {0.149346 - 20.0469}
_pd_proc_info_data_reduction	0.007	1	1.00	1	4 4109804 Used FITSPEC to normalize data
_pd_proc_info_datetime	0.363	1	1.00	1	37 4115657 {line}	178 2020388 {word}	/51	15 DRP053__EX_POL_RT_SJ_p_01 2010-10-22T22:45:14	15 4309913 2005-04-23T16:53:10	12 DRP053__NONEX_POL_RT_p_01 2010-10-22T22:43:06	9 powset01 2001-05-15T11:16:00
_pd_proc_info_excluded_regions	0.084	1	1.00	1	34 2020388  ?	6 2108246  ?                                                                                         	4 4109804 Low and high TOF data were excluded due to lower statistics	3 2300577  ?                                                                           	1 2300576  ?                                                                          	1 2107266 excluded regions eliminate peaks originating from the electrochemical cell	1 2021020 from 11.67 to 11.670
_pd_proc_intensity_bkg_calc	0.402	563	5680.08	52697	1351858 1543367 {-4.49815e+15 - 1.15879e+15}
_pd_proc_intensity_calc_bkg	0.191	1148	3311.65	13333	374216 4115456 {-1.1257 - 105455}
_pd_proc_intensity_net	0.171	782	6496.31	38914	656127 1518798 {-308.024 - 351900}
_pd_proc_intensity_total	0.063	1250	5135.30	14150	190006 1543051 {0.096 - 758350}
_pd_proc_ls_background_function	0.203	1	1.00	1	103 2020388 {text}	17 2021020 {line}	/62	12 2107462    FullProf Background function number  	5 DRP053__EX_POL_RT_SJ_p_05    GSAS Background function number 1 with 10 terms.⏎ Shifted Chebyshev function of 1st kind⏎      1:    8.34398     2:   -1.8464[...]
_pd_proc_ls_peak_cutoff	0.193	1	2.36	5	143 2020388 0.00100	57 4105040 0.00050	20 YBFO8_p_02 0.05000	17 NEUTRON_FD3_2_p_04 0.00010	17 4100306 0.01000	13 2107462 0.00500	1 FINAL_p_03 0.00200	1 FINAL_p_01 0.00020
_pd_proc_ls_pref_orient_corr	0.025	1	2.53	4	23 DRP053__EX_POL_RT_SJ_p_01    March-Dollase⏎ AXIS  1 Ratio=   1.00000  h= 0.000  k= 0.000  l= 1.000	5 DRP053__EX_POL_RT_SJ_p_01    March-Dollase⏎ AXIS  1 Ratio=   1.02480  h= 0.000  k= 0.000  l= 1.000	4 DRP053__NONEX_POL_RT_p_01    March-Dollase⏎ AXIS  1 Ratio=   1.01034  h= 0.000  k= 0.000  l= 1.000	4 2021020 none	1 CB1-4_p_02    March-Dollase⏎ AXIS  1 Ratio=   1.03172  h= 0.000  k= 0.000  l= 1.000	1 4100306    March-Dollase⏎ AXIS  1 Ratio=     0.918 Frac     0.500  h= 0.000  k= 0.000  l= 1.000⏎ AXIS  2 Ratio=     0.952 Frac     0.500[...]
_pd_proc_ls_prof_R_factor	0.399	1	1.00	1	5 4300179 {word}	231 2020388 {0.0126 - 9.0462}	/114	8 4105040 0.0169
_pd_proc_ls_prof_chi2	0.022	1	1.00	1	1 2300579 7.0280	1 2300577 9.8478	1 2300576 12.8345	1 2241524 7.9331	1 3500039 3.3256	1 2108251 1.3335	1 2108250 6.8952	1 2108249 16.8175	1 2108248 1.8335	1 2300578 8.5282	1 2108246 1.6060	1 2108247 1.4307	1 2107462 6.6199
_pd_proc_ls_prof_cr_factor	0.022	1	1.00	1	1 2300577 14.9656	1 2241524 27.1634	1 3500039 20.1869	1 2300576 15.3296	1 2108251 93.4410	1 2108250 15.3683	1 2108249 9.9343	1 2108248 29.0658	1 2108247 50.4154	1 2300579 17.7082	1 2108246 41.5230	1 2300578 17.8834	1 2107462 11.3386
_pd_proc_ls_prof_cwr_expected	0.022	1	1.00	1	1 2300578 5.0629	1 2300577 4.3733	1 3500039 9.9647	1 2108250 4.7984	1 2300579 5.3761	1 2108251 19.3613	1 2108248 15.5097	1 2241524 9.2274	1 2108247 21.0048	1 2300576 4.1094	1 2108249 1.8142	1 2108246 16.2518	1 2107462 4.3217
_pd_proc_ls_prof_cwr_factor	0.022	1	1.00	1	1 3500039 18.1720	1 2300576 14.7221	1 2300578 14.7853	1 2108250 12.6000	1 2300579 14.2522	1 2108249 7.4400	1 2108248 21.0014	1 2300577 13.7238	1 2241524 25.9897	1 2108247 25.1245	1 2108246 20.5957	1 2108251 22.3581	1 2107462 11.1194
_pd_proc_ls_prof_echi2	0.022	1	1.00	1	1 2300578 8.5488	1 2300577 9.8478	1 2300576 12.8345	1 2241524 7.9331	1 2108251 1.3454	1 2300579 7.0406	1 2108248 1.8490	1 3500039 3.8470	1 2108247 1.4527	1 2108250 6.9180	1 2108249 16.6669	1 2108246 1.6469	1 2107462 6.8460
_pd_proc_ls_prof_wR_expected	0.397	1	1.00	1	5 4300179 {word}	230 2020388 {0.00194 - 5.1369}	/102	6 powset01 .0143
_pd_proc_ls_prof_wR_factor	0.399	1	1.00	1	5 4300179 {word}	231 2020388 {0.0092 - 12.0057}	/116	6 powset03 .0237
_pd_proc_ls_profile_function	0.199	1	2.31	5	256 2020388 {text}	16 2105811 {line}	1 2021020 {word}	/106	10 YBFO8_p_02 ⏎ CW Profile function number 2 with  18 terms⏎ Profile coefficients for Simpson's rule integration of pseudovoigt function⏎ C.J.[...]
_pd_proc_ls_weight	0.708	563	5393.29	52697	2259788 1518798 {0 - 2.93745e+07}
_pd_proc_number_of_points	0.547	1	1.00	1	324 2020388 {1148 - 49495}	/111	14 4313204 2640
_pd_proc_point_id	0.184	782	5709.31	38914	622315 1542840 {0.95 - 39275.2}
_pd_proc_wavelength	0.019	1	1.00	1	10 1543051 1.54056	1 2019941 1.5418
_pd_refln_d_spacing	0.002	279	279.00	279	279 4101988 {1.57255 - 8.92146}
_pd_refln_i100_meas	0.188	9	205.90	1059	22855 4115657 {0 - 100}
_pd_refln_id	0.002	1663	1663.00	1663	1663 4335253 {1 - 1663}
_pd_refln_index_h	0.184	9	206.11	1059	4072 4300179 2	3697 4300179 3	3528 4300179 4	3475 4300179 1	2515 4300179 5	1961 4300179 0	1811 4300182 6	788 4300182 7	395 4300182 8	118 4300182 9	70 4300182 10	26 4300182 11	9 4313231 12	1 4313231 13
_pd_refln_index_k	0.184	9	206.11	1059	22466 4300179 {0 - 24}	/25	5174 4300179 0	5091 4300179 1	4240 4300179 2	2832 4300179 3	1856 4300179 4	1058 4300179 5
_pd_refln_index_l	0.184	9	206.11	1059	22466 4300179 {-9 - 13}	/23	4102 4300179 1	4017 4300179 0	3547 4300179 2	2647 4300179 3	2125 4313200 4	1595 4313200 5	1217 4313200 6	662 4313200 7
_pd_refln_phase_id	0.416	9	595.88	6050	88773 2016169_Fobs 1	26299 2016169_Fobs 2	15820 2016169_Fobs 3	12912 2016169_Fobs 4	1722 2016169_Fobs 6	1060 2016169_Fobs 5
_pd_refln_wavelength_id	0.079	22	582.49	3548	14267 2016169_Fobs 1	13110 2016169_Fobs 2
_pd_spec_mount_mode	0.025	1	1.00	1	8 2020388 transmission	7 2108246 reflection
_pd_spec_mounting	0.088	1	1.00	1	30 DRP053__EX_POL_RT_SJ_p_01  ?	6 2108246 flat plate	4 4109804 Sample holder is a vanadium can	3 2300577  ?                                                                           	3 2105811 glass capillary	2 2020388 Powder loaded into two Mylar foils	1 FINAL_p_03 glass capyllary	1 FINAL_p_01 Vanadium container	1 2300576  ?                                                                          	1 2241524  flat plate sample holder with silicon low background substrate 
_pd_spec_shape	0.032	1	1.00	1	9 2021020 cylinder	7 2108246 irregular	2 2020388 flat_sheet	1 2108856 powder
_pd_spec_size_axial	0.020	1	1.00	1	9 2105811 10	2 2020388 8	1 2108248 15
_pd_spec_size_equat	0.020	1	1.00	1	3 2108247 10	3 2108246 5	2 2105811 1	2 2020388 8	1 2108248 15	1 2105812 0.7
_pd_spec_size_thick	0.015	1	1.00	1	7 2108246 0.1	1 2105812 0.7	1 2105811 1
_publ_author_name	78.488	1	3.71	25	172101 1100908 {line}	252 2008071_Fobs {word}
_publ_contact_author	0.083	1	1.00	1	26 4320485 Prof. Dr. Herbert Jacobs	10 4308609 ⏎    Robert Dinnebier⏎    Max-Planck f\"ur Festk\"orperforschung⏎    Heisenbergstrasse 1⏎    D-70569 Stuttgart⏎    Deutschland	4 4313231 ⏎    Martin Jansen⏎    Max-Planck f\"ur Festk\"orperforschung⏎    Heisenbergstrasse 1⏎    70569 Stuttgart⏎    Deutschland	3 4322703 ⏎Linda H. Doerrer⏎Inorganic Chemistry Laboratory⏎University of Oxford⏎South Parks Road⏎Oxford OX1 3QR, UK	2 4322885 ⏎        Luinstra, Gerrit A. ⏎        Fakult\"at f\"ur Chemie⏎        Universit\"at Konstanz⏎        Postfach 5560⏎        78434[...]	1 4320752 ⏎      Dr. Maribel Navarro⏎      Instituto Venezolano de Investigaciones Cient\'ificas (IVIC)⏎      Centro de Qu\'imica⏎      Ap[...]	1 4111935 ⏎        Juergen Koehler⏎        Max-Planck-Institut fuer Festkoerperforschung⏎        Heisenbergstrasse 1⏎        70569 Stuttga[...]	1 2015276_Fobs     'Dr Li, Jing' ⏎ ⏎      Department of Chemistry and Chemical Biology ⏎      Rutgers University  ⏎      Piscataway, NJ 08854 ⏎[...]	1 2011161_Fobs ⏎     ? name⏎     ? institute⏎     ? department⏎     ? address⏎     ? city⏎     ? country
_publ_contact_author_address	0.086	1	1.00	1	40 1542452 {text}	11 2108128 {line}	/30	5 4309913  Pavel Karen                             ⏎  Department of Chemistry                 ⏎  University of Oslo                      ⏎[...]	4 4105040 Department of Earth Sciences, University College London	4 4109804  Materials Research Laboratory⏎University of California⏎Santa Barbara, CA 93106	4 2017951_Fobs ⏎LG CHEM Research Park, Daejeon 305-380, South Korea	3 4314773  ⏎Department of Chemistry⏎University of Utah⏎315 S. 1400 E. RM 2124⏎Salt Lake City⏎Utah 84112-0850⏎USA	3 4103518  'Department of Chemistry⏎University of Waterloo⏎Waterloo, ON  N2L 3G1 Canada'	3 4311660 Department of Chemistry, Moscow State University, 119992 Moscow, Russia	2 2108128 via P. Giuria 7, 10125 Torino
_publ_contact_author_email	0.240	1	1.00	1	9 4309913 {line}	133 1542452 {word}	/39	34 2104639_Fobs r.d.l.johnstone@sms.ed.ac.uk	26 4320485 jacobs@pop.uni-dortmund.de	10 4308609 r.dinnebier@fkf.mpg.de	8 4310585_4310586 wolfgang.schnick@uni-muenchen.de	5 4309913 pavel.karen at kjemi.uio.no
_publ_contact_author_fax	0.154	1	1.00	1	59 2010713_Fobs {line}	32 2015276_Fobs {word}	/27	26 4320485 +49 231 755 5048	10 4308609 049 711 689-1503	8 4310585_4310586 089/2180-77440	5 4309913 + 4722855441	4 4313231 049 711 689-1502
_publ_contact_author_name	0.155	1	1.00	1	1 4315781 {text}	83 1542452 {line}	8 4310585_4310586 {word}	/31	34 2104639_Fobs Russell D. L. Johnstone 	8 4310585_4310586 W.Schnick	5 2017951_Fobs Seung-Tae Hong	4 4109804 Anthony K. Cheetham
_publ_contact_author_phone	0.162	1	1.00	1	66 2010713_Fobs {line}	26 2015276_Fobs {word}	4 1542452 {6.6848e+09 - 3.90117e+11}	/33	26 4320485 +49 231 755 3803	14 4308609 049 711 689-1500	5 4309913 + 4722855590	4 2017951_Fobs 82-42-866-2498
_publ_section_exptl	0.002	1	1.00	1	1 2240428 ⏎Any special experimental details
_publ_section_keywords	0.008	1	1.00	1	1 2242068 ⏎Crystal structure; Fe^II^ complex; Hofmann clathrate analogue;⏎dicyanoargentate; metal-organic framework	1 2241396 ⏎catenated compounds, silagermanes	1 2240837 ⏎crystal structure; iron(II) complex; 2-chloropyrazine; hydrogen bonding; \p-\p⏎contacts	1 2242404 ⏎Boronic acid, Molecular and supramolecular structure, Hirshfeld surface⏎analysis.	1 1542452 ⏎crystal structure, amidines, transformation
_publ_section_related_literature	0.007	1	1.00	1	1 2241396 ⏎For general background to the chemistry Group 14 element⏎catenated compounds, see:⏎Marschner & Hlina (2013), Amadoruge & Weiner[...]	1 2240428 ⏎For structural and thermodynamic properties of the title compound and similar⏎boron cluster anion low melting ionic compounds, [...]	1 2237882_Fobs ⏎For related pharmacological importance of rupatidine, see: Kean & ⏎Plosker (2007); Merlos <i>et al.</i> (1997); Mullol <i>et al[...]	1 1542452 ⏎For related literature, see: <ol style="margin-top 0px margin-bottom 0px⏎margin-left 0px margin-right 0px -qt-list-indent Dolom[...]
_publ_section_title	78.459	1	1.00	1	46432 1100908 {text}
_publ_section_title_footnote	0.002	1	1.00	1	1 2213921_Fobs   ?
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_publcif_info_datablock.publ_exptl	0.007	1	1.00	1	4 1542452 y
_publcif_info_datablock.publ_geom	0.007	1	1.00	1	4 1542452 y
_publcif_info_datablock.structure	0.007	1	1.00	1	4 1542452 y
_publcif_info_exptl_table_extra_item	0.007	1	1.00	1	4 1542452 sin_theta_over_lambda_max
_publcif_info_exptl_table_header_item	0.002	1	1.00	1	1 2240837 Datablock_name
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_publcif_info_tables.reference_item	0.005	1	1.67	3	3 2240837 _publcif_info_datablock.publ_exptl	1 2240837 _geom_extra_table_headA	1 2240837 _geom_hbond_atom_site_label_D
_qcr_software	0.003	1	1.00	1	2 2243564 Tonto
_qcr_software_build_date	0.003	1	1.00	1	2 2243564 2020-01-31 13:13
_qcr_software_platform	0.003	1	1.00	1	2 2243564 Windows
_qcr_software_version	0.003	1	1.00	1	2 2243564 20.01.31 v. d26b49d
_qcr_software_website	0.003	1	1.00	1	2 2243564 https://github.com/dylan-jayatilaka/tonto
_refine_diff_density_max	0.052	1	1.00	1	31 1519943 {0.199 - 6.78}
_refine_diff_density_min	0.052	1	1.00	1	31 1519943 {-12.85 - -0.17}	/30	2 2237882_Fobs -0.291	1 2215245_Fobs -0.17
_refine_diff_density_rms	0.032	1	1.00	1	2 2214695_Fobs 0.074	1 2108128 0.075	1 2240837 0.058	1 2237882_Fobs 0.036	1 2219385_Fobs 0.052	1 2300368_Fobs 0.094	1 2241396 0.071	1 2215248_Fobs 0.043	1 2300387_Fobs 0.289	1 3000464 0.135	1 2240428 0.050	1 2108129 0.131	1 1519943 0.134	1 1542452 0.046	1 2242068 0.089	1 2215591_Fobs 0.069	1 2242404 0.073	1 2300365_Fobs 0.081
_refine_ls_R_Fsqd_factor	0.174	1	1.00	1	103 2020388 {0.01768 - 0.72689}	/57	5 DRP053__EX_POL_RT_SJ_p_01 0.01967
_refine_ls_R_I_factor	0.005	1	1.00	1	1 2105812 0.008	1 2108856 1.113	1 2105811 0.030
_refine_ls_R_factor_all	0.047	1	1.00	1	28 1519943 {0.0091 - 0.2335}
_refine_ls_R_factor_gt	0.054	1	1.00	1	32 1519943 {0.0088 - 0.2074}	/30	2 2108691 0.0325	2 2017665_Fobs 0.0476	1 2300698 0.0664
_refine_ls_abs_structure_Flack	0.010	1	1.00	1	1 2300368_Fobs -0.07(4)	1 2300365_Fobs 0.09(2)	1 2108227 0.505(7)	1 2300369_Fobs -0.01(3)	1 2108129 0.014(8)	1 2108128 0.009(7)
_refine_ls_abs_structure_details	0.010	1	1.00	1	1 2300369_Fobs Flack H D (1983), 94 Friedel pairs	1 2300368_Fobs Flack H D (1983), 91 Friedel pairs	1 2300365_Fobs Flack H D (1983), 151 Friedel pairs	1 2108227   646 of Friedel pairs used in the refinement	1 2108129 ⏎ Flack x determined using 1074 quotients [(I+)-(I-)]/[(I+)+(I-)]⏎ (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).	1 2108128 ⏎ Flack x determined using 1126 quotients [(I+)-(I-)]/[(I+)+(I-)]⏎ (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
_refine_ls_extinction_coef	0.022	1	1.00	1	1 2300387_Fobs 0.0347(5)	1 2300365_Fobs 0.226(6)	1 2300369_Fobs 0.031(3)	1 2108691 22(5)	1 2108227 420(160)	1 2100429_Fobs 0.069(3)	1 2017665_Fobs 340(30)	1 3000464 35258(25)	1 2300368_Fobs 0.275(11)	1 2010771_Fobs 0.393(13)	1 2237882_Fobs 0.0043(3)	1 2219385_Fobs 0.00016(4)	1 2007094_Fobs 0.00023(5)
_refine_ls_extinction_expression	0.014	1	1.00	1	7 2219385_Fobs Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^	1 2007094_Fobs Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method	0.069	1	1.00	1	28 1519943 none	7 2007094_Fobs SHELXL	2 2100429_Fobs B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)	2 2017665_Fobs B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)	1 3000464 SHELXL-2018/3 (Sheldrick 2018)	1 2010771_Fobs SHELXL97
_refine_ls_goodness_of_fit_all	0.057	1	1.00	1	6 4117532_diffractogram_1 1.03	5 I2MB_T_p_01 2.56	5 IMMA_T_p_01 2.63	4 4109804 1.58	4 4105040 1.46	2 4117484 2.03	2 4117483 2.28	2 4100306 3.42	1 2105812 1.535	1 2105811 2.254	1 2108856 2.079	1 2021020 1.35
_refine_ls_goodness_of_fit_gt	0.014	1	1.00	1	1 2108242 2.06	1 2108227 1.32	1 2105046_Fobs 2.63	1 2300699 2.60	1 2108691 1.39	1 2100429_Fobs 2.32	1 2300698 4.96	1 2017665_Fobs 1.40
_refine_ls_goodness_of_fit_ref	0.052	1	1.00	1	31 1519943 {0.856 - 4.08}	/30	2 2108129 1.002	1 2241396 1.010
_refine_ls_hydrogen_treatment	0.039	1	1.00	1	10 2021020 constr	9 1519943 mixed	3 2105811 refall	1 2108856 refxyz
_refine_ls_matrix_type	0.093	1	1.00	1	52 1519943 full	3 2105811 fullcycle
_refine_ls_number_constraints	0.017	1	1.00	1	4 2017665_Fobs 0	1 2300699 13	1 2108691 9	1 2108227 2	1 2021020 182	1 2300698 10	1 2108242 119
_refine_ls_number_parameters	0.110	1	1.00	1	65 1519943 {16 - 648}	/41	6 4117532_diffractogram_1 43	5 IMMA_T_p_01 101	5 I2MB_T_p_01 116	4 4109804 19	4 4105040 72	3 2300365_Fobs 16
_refine_ls_number_reflns	0.052	1	1.00	1	31 1519943 {279 - 10373}
_refine_ls_number_restraints	0.105	1	1.00	1	39 1519943 0	12 1542452 6	4 4105040 18	1 2240837 2	1 2108856 50	1 2108691 3	1 2105812 359	1 2108128 9	1 2105811 201	1 2021020 132
_refine_ls_r_f_factor	0.005	1	1.00	1	1 3000355 0.04968	1 3000356 0.03623	1 3000354 0.07236
_refine_ls_restrained_S_all	0.037	1	1.00	1	22 1519943 {0.856 - 1.639}
_refine_ls_shift/su_max	0.110	1	1.00	1	65 1519943 {0 - 2.39}	/22	10 I2MB_T_p_01 0.04	10 2016709_Fobs 0.001	9 1519943 0.000	6 4117532_diffractogram_1 0.06	6 4100306 0.01	4 4105040 0.07	2 4117483 1.80
_refine_ls_shift/su_mean	0.098	1	1.00	1	18 1519943 0.000	14 I2MB_T_p_01 0.00	12 4100306 0.01	2 4117483 0.28	2 4117484 0.09	1 2108691 0.0077	1 2219385_Fobs 0.001	1 2017665_Fobs 0.0025	1 2021020 0.0033	1 2100429_Fobs 0.0010	1 2105046_Fobs 0.0000	1 2108227 0.0078	1 2108242 0.0018	1 2300699 0.0092	1 2300698 0.0071
_refine_ls_structure_factor_coef	0.052	1	1.00	1	25 1519943 Fsqd	6 2100429_Fobs F
_refine_ls_wR_factor_all	0.002	1	1.00	1	1 2021020 0.0706
_refine_ls_wR_factor_gt	0.047	1	1.00	1	28 1519943 {0.0211 - 0.4658}	/27	2 2108227 0.0297	1 2240837 0.0648
_refine_ls_wR_factor_ref	0.052	1	1.00	1	31 1519943 {0.0211 - 0.4785}	/30	2 2108227 0.0299	1 2215591_Fobs 0.1436
_refine_ls_weighting_details	0.054	1	1.00	1	1 2237882_Fobs {text}	22 1519943 {line}	9 2017665_Fobs {word}	/29	4 2105046_Fobs w=1/(\s^2^(F)+0.0001F^2^)	1 2219505_Fobs w = 1/[1.0000?(Fo^2^)]/(4Fo^2^)
_refine_ls_weighting_scheme	0.059	1	1.00	1	23 1519943 calc	12 2017665_Fobs sigma
_refln_10*f_calc	0.005	1703	1833.67	1928	178 2010637_Fobs {word}	5323 2010637_Fobs {-9 - 2753}	/681	759 2010637_Fobs 2	521 2010637_Fobs 1	359 2010637_Fobs 3	268 2010637_Fobs 4
_refln_10*f_meas	0.005	1703	1833.67	1928	178 2010637_Fobs {word}	5323 2010637_Fobs {-9 - 2871}	/573	391 2010637_Fobs 2	383 2010637_Fobs 5	342 2010637_Fobs 0	332 2010637_Fobs 6	293 2010637_Fobs 3	247 2010637_Fobs 4
_refln_10*f_sigm	0.003	1703	1786.50	1870	120 2011567_Fobs {word}	3453 2011567_Fobs {-9 - 2257}	/615	287 2011567_Fobs 6	257 2011567_Fobs 7	245 2011567_Fobs 2	204 2011567_Fobs 8	201 2011567_Fobs 5	102 2011567_Fobs 4
_refln_10f_calc	0.002	1682	1682.00	1682	1682 2010581_Fobs {69 - 3215}
_refln_10f_meas	0.002	1682	1682.00	1682	1682 2010581_Fobs {5 - 3283}
_refln_2theta	0.002	1663	1663.00	1663	1663 4335253 {7.45 - 89.975}
_refln_A_calc	0.286	180	4564.13	38517	771338 1513570 {-5098.94 - 4811.23}
_refln_B_calc	0.286	180	4564.13	38517	771338 1513570 {-848.263 - 711.808}
_refln_F_calc	1.614	22	3692.48	43173	4885 2004620_Fobs {word}	3521434 1513566 {-3197 - 30797.5}
_refln_F_meas	1.350	33	3894.28	43173	144 2006104_Fobs {word}	3111386 1513570 {-175 - 97983.1}
_refln_F_sigma	1.291	44	3960.62	43173	1189 2004620_Fobs {word}	3024724 1513570 {-29 - 15146}
_refln_F_squared_calc	97.318	1	4085.74	158610	5795 2006097_Fobs {word}	235304401 1100908 {-129979 - 1.16166e+11}
_refln_F_squared_meas	98.008	1	4114.42	384190	5520 2006097_Fobs {word}	238635213 1100908 {-149596 - 1.16166e+11}
_refln_F_squared_sigma	97.083	1	4145.88	384190	3835 2006097_Fobs {word}	238193793 1100908 {-5885.51 - 3.80385e+08}
_refln_d_spacing	0.531	14	945.45	14225	115 2300624 {word}	296756 1543903 {-9 - 69403.5}
_refln_delta_f_on_sigma	0.003	4984	5171.50	5359	10343 2243564 {-25.6135 - 19.8458}
_refln_f_10*sigm	0.002	1928	1928.00	1928	58 2010637_Fobs {word}	1870 2010637_Fobs {-9 - 806}	/279	275 2010637_Fobs 2	265 2010637_Fobs 3	181 2010637_Fobs 4	158 2010637_Fobs 1	98 2010637_Fobs 6	61 2010637_Fobs 7
_refln_f_a	0.002	5127	5127.00	5127	1 2103479_Fobs {word}	5126 2103479_Fobs {-349.932 - 355.311}
_refln_f_b	0.002	5127	5127.00	5127	1 2103479_Fobs {word}	5126 2103479_Fobs {-246.344 - 292.158}
_refln_f_calc_	0.002	2989	2989.00	2989	2989 2006929_Fobs {1 - 3434}
_refln_f_ext	0.002	5127	5127.00	5127	5126 2103479_Fobs 1.000	1 2103479_Fobs ext
_refln_f_fofc	0.002	5127	5127.00	5127	1 2103479_Fobs {word}	5126 2103479_Fobs {-89.1058 - 22.2394}
_refln_f_imag	0.002	40	40.00	40	40 7226121 {-76.584 - 76.584}	/30	2 7226121 -9.7303	2 7226121 19.1511	2 7226121 -67.7171	2 7226121 36.92	2 7226121 17.6072	2 7226121 -29.6518	2 7226121 -76.584	2 7226121 28.4542	2 7226121 0.28	2 7226121 9.7303
_refln_f_meas_friedel	0.014	2328	4444.38	7785	35555 2010930_Fobs {0 - 1255.63}
_refln_f_meas_sigma	0.002	5127	5127.00	5127	1 2103479_Fobs {word}	5126 2103479_Fobs {0.2113 - 6.2547}
_refln_f_nref	0.002	5127	5127.00	5127	239 2103479_Fobs {word}	4888 2103479_Fobs {1 - 5126}
_refln_f_obs	0.003	156	1004.50	1853	728 2004620_Fobs {word}	1281 2004620_Fobs {1 - 1654}	/850	18 2004620_Fobs 41*
_refln_f_real	0.002	40	40.00	40	40 7226121 {-582.693 - 571.861}
_refln_f_sigma_friedel	0.014	2328	4444.38	7785	35555 2010930_Fobs {0.017 - 80.945}
_refln_f_sinthl	0.002	5127	5127.00	5127	1 2103479_Fobs {word}	5126 2103479_Fobs {0.037359 - 1.22036}
_refln_f_squared_\s	0.002	2291	2291.00	2291	2291 2225002_Fobs {3.87 - 1024.88}
_refln_f_squared_calc_comp1	0.008	3692	12313.60	30485	61568 2016357_Fobs {-1 - 110797}
_refln_f_squared_calc_comp2	0.008	3692	12313.60	30485	61568 2016357_Fobs {-1 - 93820.5}
_refln_f_squared_meas_friedel	0.005	2676	3051.33	3239	222 2010930_Fobs {word}	8932 2010930_Fobs {0 - 998893}
_refln_f_squared_sigma_friedel	0.005	2676	3051.33	3239	9154 2010930_Fobs {5.316 - 98407.1}
_refln_f_squared_weight	0.051	1806	4050.20	9497	121506 1551405 {0 - 23452.1}
_refln_include_status	0.019	1098	2999.09	5217	26843 1566403 o	6077 1566403 <	67 2023000 l	3 1566403 x
_refln_index_group	0.003	4984	5171.50	5359	10343 2243564 0
_refln_index_h	99.213	1	4122.11	384190	3046 2004620_Fobs {word}	242022272 1100908 {-7265.67 - 2.47805e+06}
_refln_index_k	99.213	1	4122.11	384190	1487 2004620_Fobs {word}	242023823 1100908 {-5215.26 - 3.49757e+06}
_refln_index_l	99.213	1	4122.11	384190	2183 2004620_Fobs {word}	242023113 1100908 {-5015.97 - 1.86636e+06}
_refln_index_m	0.003	3546	4336.50	5127	5808 2103479_Fobs 0	1388 2103479_Fobs 1	563 2103479_Fobs -1	466 2103923_Fobs 3	319 2103923_Fobs 5	128 2103923_Fobs 7	1 2103479_Fobs m
_refln_index_m_1	0.078	562	7803.02	88532	358939 2100428_Fobs {-15 - 11}	/26	84766 2100428_Fobs 0	68296 2100428_Fobs -1	65528 2100428_Fobs 1	32029 2100486_Fobs -2	27722 2100486_Fobs 2	22171 2103257_Fobs -3	19247 2103257_Fobs 3	15046 2103257_Fobs 4
_refln_index_m_2	0.007	1192	4816.25	8611	13021 2100428_Fobs 0	3130 2100428_Fobs 1	2636 2100428_Fobs -1	231 2104269_Fobs 2	209 4324909 -2	36 2104269_Fobs 3	2 2104269_Fobs 4
_refln_index_n	0.002	3546	3546.00	3546	1615 2103923_Fobs 0	732 2103923_Fobs 1	631 2103923_Fobs 3	413 2103923_Fobs 5	155 2103923_Fobs 7
_refln_intensity_calc	0.118	49	4573.30	40785	320131 2006286_Fobs {-130 - 1.12771e+06}
_refln_intensity_meas	0.140	49	6587.72	81076	546781 2006286_Fobs {-749.4 - 996648}
_refln_intensity_sigma	0.127	49	7272.96	81076	545472 2013324_Fobs {-150 - 115530}
_refln_list_code	0.003	1	1.00	1	2 2106020 4
_refln_mult	0.046	125	912.19	4790	14627 2100723_Fobs 4	6353 2104213_Fobs 8	1333 2021443 2	1304 2021443 24	504 2021443 12	346 2108246 48	98 2300576 16	64 2021443 6
_refln_nonius_diffracted_cos_astar	0.003	17241	17343.50	17446	34687 2214174_Fobs {-0.99998 - 0.99998}
_refln_nonius_diffracted_cos_bstar	0.003	17241	17343.50	17446	34687 2214174_Fobs {-0.9903 - 0.6587}
_refln_nonius_diffracted_cos_cstar	0.003	17241	17343.50	17446	34687 2214174_Fobs {-0.99795 - 0.99991}
_refln_nonius_incident_cos_astar	0.003	17241	17343.50	17446	34687 2214174_Fobs {-0.99836 - 0.99595}
_refln_nonius_incident_cos_bstar	0.003	17241	17343.50	17446	34687 2214174_Fobs {-0.99999 - 0.99996}
_refln_nonius_incident_cos_cstar	0.003	17241	17343.50	17446	34687 2214174_Fobs {-0.99696 - 0.99286}
_refln_observed_status	97.572	1	4072.76	158610	235090274 1100908 {word}	82968 2011083_Fobs {-3129.16 - 3.79822e+06}
_refln_observed_status#	0.002	1388	1388.00	1388	1388 2011341_Fobs o
_refln_phase_calc	1.565	9	1916.11	18849	1774321 1513566 {-180 - 360}
_refln_phase_id	0.003	157	194.50	232	389 4115657 1
_refln_refinement_status	0.014	1556	4236.88	8885	26328 2003133_Fobs incl	7567 2003133_Fobs excl
_refln_refinement_weight	0.130	295	5458.13	39589	420276 1543126 {0 - 314.8}
_refln_scale_group_code	0.066	237	7057.23	38065	5453 2312317 {word}	269779 2002947_Fobs {-2 - 501}	/613	105167 2002947_Fobs 1	25733 2214174_Fobs 4	23186 2214174_Fobs 2	19534 2214174_Fobs 3	9459 2214174_Fobs 5
_refln_sint/lambda	0.287	699	12971.28	83949	2205117 1544579 {0.02205 - 104.966}
_refln_status	0.002	279	279.00	279	279 4101988 o
_refln_stl	0.003	4984	5171.50	5359	10343 2243564 {0.053438 - 0.806666}
_refln_wavelength_id	0.002	1663	1663.00	1663	833 4335253 1	830 4335253 2
_refln_xd_refine_code	0.144	2378	17662.01	83949	1292635 2015645_Fobs 0	171159 2015645_Fobs -2	26655 2104980_Fobs -4	9184 2015645_Fobs -3	1622 2104980_Fobs -6	9 4103814 -7	7 2019558 -1
_reflns_Friedel_coverage	0.015	1	1.00	1	7 2237882_Fobs 0.000	1 2108129 0.716	1 2108128 0.790
_reflns_Friedel_fraction_full	0.003	1	1.00	1	1 2108129 0.890	1 2108128 0.952
_reflns_Friedel_fraction_max	0.003	1	1.00	1	1 2108129 0.770	1 2108128 0.902
_reflns_d_resolution_high	94.877	1	1.00	1	56148 1100908 {-1.1601 - 9999}
_reflns_d_resolution_low	0.419	1	1.00	1	248 2016169_Fobs {0 - 25.161}	/104	10 4309913 11.824
_reflns_limit_h_max	0.417	1	1.00	1	247 2016169_Fobs {2 - 24}	/21	42 DRP053__NONEX_POL_RT_p_01 9	33 4102189 3	28 I2MB_T_p_01 7	26 IMMA_T_p_04 6	25 NEUTRON_FD3_2_p_02 18	16 I2MB_T_p_07 10	14 2016169_Fobs 5	11 2243564 11
_reflns_limit_h_min	0.417	1	1.00	1	214 2016169_Fobs 0	31 4104916 1	1 2243566 -14	1 2243564 -12
_reflns_limit_k_max	0.417	1	1.00	1	247 2016169_Fobs {2 - 63}	/26	47 2020388 6	28 4101988 2	28 2240592 13	27 2016169_Fobs 4	17 4102189 8	16 4103518 7	13 2020389 5	10 YBFO8_p_02 23
_reflns_limit_k_min	0.417	1	1.00	1	232 2017951_Fobs 0	6 4117532_diffractogram_1 -5	4 I2MB_T_p_06 -64	2 4100306 -8	2 2016169_Fobs -4	1 2020388 -6
_reflns_limit_l_max	0.417	1	1.00	1	247 2016169_Fobs {2 - 57}	/28	40 4102189 9	36 2020388 7	36 3000354 3	25 2017951_Fobs 10	11 4104957 13
_reflns_limit_l_min	0.417	1	1.00	1	180 2240592 0	10 2017951_Fobs -11	9 DRP053__EX_POL_RT_SJ_p_04 -16	7 4101988 -12	7 2020388 -8	7 2022527 -6	5 4310585_4310586 -4	3 4300179 -3	3 2018117_Fobs -9	3 2243564 -10	2 4117532_diffractogram_2 -28	2 BL2810_p_03 -15	2 2020389 -7	2 4117532_diffractogram_1 -32	2 4117483 -22	2 4117532_diffractogram_3 -17	1 2016169_Fobs -5
_reflns_number_gt	0.056	1	1.00	1	33 1519943 {274 - 6196}
_reflns_number_observed	0.204	1	1.00	1	121 4112329 {0 - 1632}	/26	26 powset03 17	15 powset01 108	11 powset01 109	11 powset02 233	9 powset02 231	8 4313204 342	8 4310585_4310586 0	6 powset2 232
_reflns_number_total	0.272	1	1.00	1	161 1519943 {40 - 10373}	/98	7 4315794 784
_reflns_odcompleteness_completeness	0.003	1	1.00	1	1 2242404 99.67	1 2237882_Fobs 99.98
_reflns_odcompleteness_iscentric	0.003	1	1.00	1	2 2237882_Fobs 1
_reflns_odcompleteness_theta	0.003	1	1.00	1	1 2242404 26.32	1 2237882_Fobs 66.97
_reflns_scale_group_code	0.007	1	1.00	1	4 2004538_Fobs 1
_reflns_scale_meas_F	0.022	1	1.00	1	2 2218767_Fobs 1.0	1 2008209_Fobs .387194	1 2008208_Fobs .245666	1 2011150_Fobs 2.2157	1 2010642_Fobs .287903	1 2007364_Fobs 4.5774	1 2008210_Fobs .245591	1 2004539_Fobs 1.293607	1 2010641_Fobs .085957	1 2004538_Fobs 3.646554	1 2007264_Fobs .453802	1 2002947_Fobs .571762
_reflns_sq3239_resolution_high	0.002	1	1.00	1	1 2017590_Fobs 0.8210
_reflns_threshold_expression	0.056	1	1.00	1	9 2108128 I > 2\s(I)	9 1519943 >2sigma(I)	7 2100429_Fobs I>3\s(I)	3 2300365_Fobs >2\s(I)	2 2243564 F>0 & F/u(F)>3.0 & |F_calc|>10^-3	2 2017665_Fobs I>2\s(I)	1 2219505_Fobs F^2^>2.0\s(F^2^)
_restr_distance_atom_site_label_1	0.002	3	3.00	3	3 2108691 B
_restr_distance_atom_site_label_2	0.002	3	3.00	3	1 2108691 O2	1 2108691 O3	1 2108691 O4
_restr_distance_site_symmetry_2	0.002	1	1.00	1	1 2108691 2_5545
_restr_distance_target	0.002	3	3.00	3	3 2108691 1.37
_restr_distance_target_weight_param	0.002	3	3.00	3	3 2108691 0.05
_shelx_F_calc_maximum	0.019	1	1.00	1	1 4322638 325.93	1 4320752 164.17	1 4320274 343.57	1 4025345 145.27	1 4025341 84.02	1 4321422 611.91	1 4025344 98.67	1 4025340 83.46	1 4025338 158.40	1 4025334 172.32	1 4025333 175.14
_shelx_F_squared_multiplier	0.030	1	1.00	1	18 4025333 1.000
_shelx_estimated_absorpt_t_max	0.003	1	1.00	1	1 2242404 0.980	1 2240428 0.986
_shelx_estimated_absorpt_t_min	0.003	1	1.00	1	1 2242404 0.954	1 2240428 0.977
_shelx_f_calc_maximum	95.074	1	1.00	1	56265 1100908 {11.09 - 277522}
_shelx_f_multiplier	0.002	1	1.00	1	1 2005410_Fobs 1.46007
_shelx_f_squared_multiplier	94.480	1	1.00	1	55724 1100908 1.000	141 1529218 1	31 2015304_Fobs 0.010	6 2012109_Fobs 100.000	2 2207068_Fobs 0.100	2 2108956 1.0	2 2008020_Fobs -1.000	1 2222322_Fobs .99:	1 2104375_Fobs 0.0001	1 2104374_Fobs 0.001	1 2013688_Fobs 10.00	1 2205114_Fobs 1.00
_shelx_fab_checksum	0.007	1	1.00	1	1 4336790 13331	1 4336746 82737	1 4336749 98630	1 4119469 89653
_shelx_fab_file	0.007	1	1.00	1	1 4336790 ⏎    2    0    0     44.16     -0.21⏎   -3    0    0    -10.52     -0.50⏎    3    0    0    -10.52      0.50⏎   -4    0    0    [...]	1 4336749 ⏎    4    0    0    -54.98      0.00⏎    6    0    0     -2.77      0.00⏎    8    0    0     -0.73      0.00⏎   10    0    0    [...]	1 4336746 ⏎    1    0    0    -55.18      0.00⏎    2    0    0     30.27      0.00⏎    3    0    0    -10.81      0.00⏎    4    0    0    [...]	1 4119469 ⏎   -2    0    0      6.56     -5.68⏎    2    0    0      6.56      5.68⏎    3    0    0     14.00      0.44⏎    4    0    0    [...]
_shelx_hkl_checksum	0.314	1	1.00	1	186 3000464 {1035 - 99419}
_shelx_hkl_file	0.311	1	1.00	1	184 4028496 {text}	/184	1 4119745 ⏎  -1   0   0   -0.15    0.49⏎  -1   0   0    0.12    0.33⏎   1   0   0    0.19    0.32⏎   1   0   0   -0.05    0.47⏎  -1   0   [...]
_shelx_refinement_sigma	0.008	2322	9391.80	14225	46959 1543903 {0.445 - 23422.9}
_shelx_refln_list_code	95.162	1	1.00	1	55814 1100908 4	329 1513566 6	165 1513570 3	5 1543903 8	3 2005410_Fobs 7	1 2016357_Fobs 5
_shelx_res_checksum	0.002	1	1.00	1	1 3000464 25473
_shelx_res_file	0.003	1	1.00	1	1 3000464 ⏎TITL S1_polished in P-1 #2⏎    s1_polished_twin_09a.res⏎    created by SHELXL-2018/3 at 10:56:11 on 08-Sep-2023⏎REM Best SHELXD[...]	1 2237882_Fobs ⏎TITL HSY-579 in P21/n #14⏎CELL 1.54184 10.26549 11.33411 18.81115 90 90.8743 90⏎ZERR 4 0.00029 0.00036 0.00055 0 0.0026 0⏎LATT [...]
_shelx_shelxl_version_number	0.005	1	1.00	1	1 3000464 2018/3	1 2242404 2016/4	1 2242068 2014/7
_shelx_space_group_comment	0.015	1	1.00	1	9 2108128 ⏎The symmetry employed for this shelxl refinement is uniquely defined⏎by the following loop, which should always be used as a so[...]
_shelx_title	94.855	1	1.00	1	98 2008860_Fobs {text}	55537 1100908 {line}	491 1513209 {word}	9 2008972_Fobs {1 - 120314}
_shelxl_F_squared_multiplier	0.002	1	1.00	1	1 4317526 1.000
_shelxl_version_number	0.007	1	1.00	1	1 2241396 2014/6	1 2240837 2014-3	1 2240428 2013-4	1 2237882_Fobs 2012-9
_space_group	0.002	1	1.00	1	1 2108856 C2/m
_space_group_IT_number	78.036	1	1.00	1	46182 1542452 {1 - 230}	/173	18421 1542452 14	10366 1565990 2	3868 2002932_Fobs 15	3013 2002915_Fobs 19	1982 2002991_Fobs 4
_space_group_crystal_system	0.112	1	1.00	1	33 1542452 monoclinic	19 1565990 triclinic	9 2105812 orthorhombic	3 2108856 Monoclinic	1 4314775 Cubic	1 1560436 tetragonal
_space_group_name_H-M_alt	0.112	1	1.00	1	19 1565990 P -1	8 2022861 P 1 21/n 1	8 2105812 P 21 21 21	7 1542452 P 1 21/c 1	4 2241396 C 1 2/c 1	4 4028496 P 21/c	4 2022283 P 1 21 1	3 2022284 C 1 2 1	1 2108541 P 1 n 1	1 2237882_Fobs P 21/n	1 1560436 P 43	1 2108856 C 2/m	1 2240837 C 1 2/m 1	1 4314775 F m -3 m	1 1542454 P 1 21/m 1	1 4028787 P c c n	1 4028881 P 21
_space_group_name_Hall	0.106	1	1.00	1	19 1565990 -P 1	11 1542452 -P 2ybc	7 2108885  P 2ac 2ab	5 2237882_Fobs -P 2yn	4 2241396 -C 2yc	4 2022283  P 2yb	2 2022861 -P 2ybc (x-z,y,z)	2 2108128 C 2y	2 2108856 -C 2y	1 4028881 P 2yb	1 1560436  P 4cw	1 2105812 P 2ac 2ab	1 1542454 -P 2yb	1 2022284  C 2y	1 2108541  P -2yac 	1 4028787 -P 2ab 2ac
_space_group_ssg_name	0.007	1	1.00	1	3 2108691 Immm(00\g)000	1 2108042 Pbam(\a01/2)0ss
_space_group_symop_id	0.086	2	3.49	24	178 1519649 {1 - 24}	/24	51 1519649 2	51 1519649 1	23 1519649 3	23 1519649 4	4 2023290 5
_space_group_symop_operation_xyz	15.066	1	5.08	192	45134 1513570 {line}	174 1519649 {word}	/933	8861 1513570 x, y, z	7116 1513570 -x, -y, -z	2987 1529333 -x, y+1/2, -z+1/2	2421 1529382 x, -y-1/2, z-1/2	2022 1513570 -x+1/2, y+1/2, -z+1/2
_space_group_symop_ssg_id	0.025	4	10.13	16	80 2107629 {line}	72 2100429_Fobs {1 - 16}	/64	10 2107629 x1, x2, x3, x4	7 2108430 -x1, -x2, -x3, -x4
_space_group_symop_ssg_operation_algebraic	0.017	2	11.20	18	40 2104860_Fobs {line}	72 2100429_Fobs {word}	/62	5 2104860_Fobs x1, x2, x3, x4
_symmetry_Int_Tables_number	0.101	1	1.00	1	22 1565990 2	10 2016709_Fobs 14	9 2021020 19	6 2011019_Fobs 15	4 2022283 4	2 2022284 5	2 2011018_Fobs 33	1 2300387_Fobs 62	1 2108227 152	1 4101528 69	1 1560436 78	1 1542454 11
_symmetry_cell_setting	0.286	1	1.00	1	60 2011802_Fobs monoclinic	34 2013712_Fobs orthorhombic	30 2013604_Fobs triclinic	13 2214695_Fobs Monoclinic	13 2100429_Fobs tetragonal	7 2014283_Fobs trigonal	5 4025336 Orthorhombic	4 4026209 hexagonal	1 4318188 cubic	1 4315352 Triclinic	1 2012633_Fobs Monoclinic 
_symmetry_equiv_pos_as_xyz	80.042	1	4.75	192	223763 1100908 {line}	1286 1543126 {word}	18 7221623 {1 - 18}
_symmetry_equiv_pos_site_id	0.064	2	7.21	36	274 1529436 {-304 - 304}	/64	38 1529436 1	38 1529436 2	26 1529436 4	26 1529436 3	15 1529436 5	15 1529436 6	14 1529436 8	14 1529436 7	8 4101528 -1
_symmetry_space_group_name_H-M	78.062	1	1.00	1	46195 1519649 {line}	2 2100429_Fobs {word}	/241	11682 2002975_Fobs P 1 21/c 1	10364 1565990 P -1	6516 2002934_Fobs P 1 21/n 1	3799 2002932_Fobs C 1 2/c 1	3019 2002915_Fobs P 21 21 21	1975 2002991_Fobs P 1 21 1
_symmetry_space_group_name_Hall	78.040	1	1.00	1	46184 1529436 {line}	/243	11682 2002975_Fobs -P 2ybc	10364 1565990 -P 1	6513 2002934_Fobs -P 2yn	3798 2002932_Fobs -C 2yc	3007 2002915_Fobs P 2ac 2ab	1969 2002991_Fobs P 2yb
_title	0.005	1	1.00	1	1 2300509 Ammonium 2, 4 dinitrophenolate hydrate in P n a 21	1 2106020 MOZTS in Pca21	1 2004620_Fobs  MV560
_trans_f_calc_maximum	0.002	1	1.00	1	1 2209564_Fobs 264.81
_trans_f_squared_multiplier	0.002	1	1.00	1	1 2209564_Fobs 1.000
_trans_refln_list_code	0.002	1	1.00	1	1 2209564_Fobs 4
_trans_title	0.002	1	1.00	1	1 2209564_Fobs trans
_twin_individual_id	0.008	2	2.00	2	5 2108227 2	5 2108227 1
_twin_individual_mass_fraction_refined	0.008	2	2.00	2	1 3000464 0.804(7)	1 2300699 0.466(9)	1 3000464 0.196(7)	1 2300698 0.018325	1 2300698 0.981675	1 2242068 0.2108(12)	1 2300699 0.534(9)	1 2242068 0.7892(12)	1 2108227 0.505(7)	1 2108227 0.495(7)
_twin_individual_twin_matrix_11	0.005	2	2.00	2	3 2108227 1	2 2300698 0	1 2108227 -1
_twin_individual_twin_matrix_12	0.005	2	2.00	2	6 2108227 0
_twin_individual_twin_matrix_13	0.005	2	2.00	2	4 2108227 0	2 2300698 1
_twin_individual_twin_matrix_21	0.005	2	2.00	2	6 2108227 0
_twin_individual_twin_matrix_22	0.005	2	2.00	2	5 2108227 1	1 2108227 -1
_twin_individual_twin_matrix_23	0.005	2	2.00	2	6 2108227 0
_twin_individual_twin_matrix_31	0.005	2	2.00	2	4 2108227 0	2 2300698 -1
_twin_individual_twin_matrix_32	0.005	2	2.00	2	6 2108227 0
_twin_individual_twin_matrix_33	0.005	2	2.00	2	3 2108227 1	2 2300698 0	1 2108227 -1
_twin_refln_F_squared_calc	0.012	1086	3261.71	12118	22832 1566233 {0 - 410052}
_twin_refln_F_squared_meas	0.012	1086	3261.71	12118	22832 1566233 {-1969.85 - 430331}
_twin_refln_F_squared_sigma	0.012	1086	3261.71	12118	22832 1566233 {0.53 - 11976.5}
_twin_refln_datum_id	0.022	261	21342.54	152758	277453 1566233 {1 - 59443}
_twin_refln_f_squared_calc	0.010	261	42436.83	152758	254621 2020013 {0 - 627059}
_twin_refln_f_squared_meas	0.010	261	42436.83	152758	254621 2020013 {-821.11 - 693955}
_twin_refln_f_squared_sigma	0.010	261	42436.83	152758	254621 2020013 {0.12 - 42870.8}
_twin_refln_include_status	0.022	261	21342.54	152758	139594 1566233 <	137859 1566233 o
_twin_refln_index_h	0.022	261	21342.54	152758	277453 1566233 {-29 - 29}	/59	19140 1566233 1	18782 1566233 2	18759 1566233 0	18469 1566233 -1	17587 1566233 3	17410 1566233 -3	17333 1566233 -2	15520 1566233 4	14833 1566233 -4	13096 1566233 5
_twin_refln_index_k	0.022	261	21342.54	152758	277453 1566233 {-40 - 40}	/81	11258 1566233 1
_twin_refln_index_l	0.022	261	21342.54	152758	277453 1566233 {-28 - 29}	/56	12087 1566233 1
_twin_refln_index_m_1	0.008	1556	41204.40	152758	69130 2107629 0	67714 2107629 1	67607 2107629 -1	425 2300698 -3	401 2300698 2	400 2300698 -2	345 2300698 3
_twin_refln_individual_id	0.022	261	21342.54	152758	82430 1566233 1	77249 1566233 2	41395 2107629 3	25473 2107629 5	25464 2107629 4	25442 2107629 6