Skip to content

Commit

Permalink
Further missing test file
Browse files Browse the repository at this point in the history
  • Loading branch information
James.Hester committed Oct 30, 2023
1 parent 7715bf5 commit ac193ac
Showing 1 changed file with 213 additions and 0 deletions.
213 changes: 213 additions & 0 deletions test/nick1_mergeable.cif
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,213 @@
#\#CIF_2.0
#
# A test file with two data blocks that should be mergeable
#
# Represents an experiment conducted on two crystals, one
# at one temperature and pressure and Cu K alpha, the
# other at a different temperature and pressure and Mo Ka
#
data_saly2_all_aniso

_chemical_formula.sum 'C7 H6 O3'
_chemical_formula.weight 132.07

_symmetry.cell_setting monoclinic
_symmetry.space_group_name_H-M P_1_21/a_1
_symmetry.space_group_name_Hall -p_2yab

loop_
_space_group_symop.operation_xyz
'+x,+y,+z' '1/2-x,1/2+y,-z' '-x,-y,-z' '1/2+x,1/2-y,+z'

_cell.length_a 11.520(12)
_cell.length_b 11.210(11)
_cell.length_c 4.920(5)
_cell.angle_alpha 90.00000
_cell.angle_beta 90.8331(5)
_cell.angle_gamma 90.00000
_cell.volume 635.3(11)
_cell.formula_units_Z 4

_exptl_crystal.id second
_exptl_crystal.density_diffrn 1.444
_exptl_crystal.density_meas 1.234

_diffrn.ambient_temperature 293
_diffrn.ambient_pressure 10
_diffrn_radiation.type 'Cu K\a'
_diffrn_radiation_wavelength.value 1.5418
# inserted by JRH; should be able to calculate a default
# based on presence of other items??
_diffrn_radiation.probe x-ray
# inserted by JRH; there is no way to figure out a
# sensible default here
_reflns.apply_dispersion_to_Fcalc Yes

loop_
_atom_type.symbol
_atom_type.atomic_mass
_atom_type.number_in_cell
O 15.999 12
C 12.011 28
H 1.008 24


loop_
_atom_type_scat.symbol
_atom_type_scat.dispersion_real
_atom_type_scat.dispersion_imag
_atom_type_scat.source
O .047 .032 'Int Tables Vol IV Tables 2.2B and 2.3.1'
C .017 .009 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'


loop_
_atom_site.label
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.U_iso_or_equiv
_atom_site.adp_type
_atom_site.occupancy

o1 .5505(5) .6374(5) .1605(11) .035(3) Uani 1.00000
o2 .4009(5) .5162(5) .2290(11) .033(3) Uani 1.00000
o3 .2501(5) .5707(5) .6014(13) .043(4) Uani 1.00000
c1 .4170(7) .6930(8) .4954(15) .029(4) Uani 1.00000
c2 .3145(7) .6704(8) .6425(16) .031(5) Uani 1.00000
c3 .2789(8) .7488(8) .8378(17) .040(5) Uani 1.00000
c4 .3417(9) .8529(8) .8859(18) .045(6) Uani 1.00000
c5 .4445(9) .8778(9) .7425(18) .045(6) Uani 1.00000
c6 .4797(8) .7975(8) .5487(17) .038(5) Uani 1.00000
c7 .4549(7) .6092(7) .2873(16) .029(4) Uani 1.00000

# In order to test child categories, the following loop
# does not have entries for all atoms, nor do the atoms appear
# in the same order.
loop_
_atom_site_aniso.label
_atom_site_aniso.U_11
_atom_site_aniso.U_22
_atom_site_aniso.U_33
_atom_site_aniso.U_12
_atom_site_aniso.U_13
_atom_site_aniso.U_23
c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3)
c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3)
c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4)
c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4)
o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2)
o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2)
o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3)
# c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4)
# c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4)
# c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3)

loop_
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas
_refln.F_calc
0 0 3 26.557 23.993
0 1 1 33.109 32.058
1 1 1 9.008 6.604

# These have nothing to do with the above sites, just for
# testing purposes.
loop_
_geom_bond.atom_site_label_1
_geom_bond.atom_site_label_2
_geom_bond.site_symmetry_1
_geom_bond.site_symmetry_2
_geom_bond.distance
_geom_bond.publ_flag
C1A C2A . . 1.524(4) y
C1A C11A . . 1.539(4) n
C1A C6A . . 1.552(3) n
C1A C10A . . 1.555(4) n
C2A O1A . . 1.434(3) y
C2A C3A . . 1.521(4) n
C2A H2A . . 0.9800 n
C3A C4A . . 1.533(4) n
C3A H3A1 . . 0.9700 n

data_next_block

_cell.length_a 11.520(12)
_cell.length_b 11.210(11)
_cell.length_c 4.920(5)
_cell.angle_alpha 90.00000
_cell.angle_beta 90.8331(5)
_cell.angle_gamma 90.00000
_cell.volume 635.3(11)
_cell.formula_units_Z 4

_exptl_crystal.id first
_exptl_crystal.density_diffrn 1.444
_exptl_crystal.density_meas 1.234

_diffrn.ambient_temperature 293
_diffrn.ambient_pressure 10

_diffrn_radiation.type 'Mo K\a'
_diffrn_radiation_wavelength.value 0.701
_diffrn_radiation.probe x-ray

_reflns.apply_dispersion_to_Fcalc Yes

# These are all dummy values so that they look different
# from the previous block. Final digit is '6'

loop_
_atom_site.label
_atom_site.fract_x
_atom_site.fract_y
_atom_site.fract_z
_atom_site.U_iso_or_equiv
_atom_site.adp_type
_atom_site.occupancy

o1 .5506(5) .6376(5) .1606(11) .035(3) Uani 1.00000
o2 .4006(5) .5166(5) .2296(11) .033(3) Uani 1.00000
o3 .2506(5) .5706(5) .6016(13) .043(4) Uani 1.00000
c1 .4176(7) .6936(8) .4956(15) .029(4) Uani 1.00000
c2 .3146(7) .6706(8) .6426(16) .031(5) Uani 1.00000
c3 .2786(8) .7486(8) .8376(17) .040(5) Uani 1.00000
c4 .3416(9) .8526(8) .8856(18) .045(6) Uani 1.00000
c5 .4446(9) .8776(9) .7426(18) .045(6) Uani 1.00000
c6 .4796(8) .7976(8) .5486(17) .038(5) Uani 1.00000
c7 .4546(7) .6096(7) .2876(16) .029(4) Uani 1.00000

# In order to test child categories, the following loop
# does not have entries for all atoms, nor do the atoms appear
# in the same order.
loop_
_atom_site_aniso.label
_atom_site_aniso.U_11
_atom_site_aniso.U_22
_atom_site_aniso.U_33
_atom_site_aniso.U_12
_atom_site_aniso.U_13
_atom_site_aniso.U_23
c1 .028(4) .036(5) .023(4) .000(4) .005(3) -.004(3)
c2 .027(4) .032(5) .035(5) .003(4) .003(3) -.007(3)
c3 .044(5) .041(5) .035(5) .011(5) .003(4) -.010(4)
c4 .057(6) .034(6) .045(6) .014(5) -.006(4) -.010(4)
o1 .029(3) .033(3) .043(3) -.008(3) .017(2) -.007(2)
o2 .029(3) .031(3) .040(3) -.008(3) .015(2) -.010(2)
o3 .033(3) .033(4) .064(4) -.003(3) .018(3) -.007(3)
# c5 .057(6) .042(5) .035(5) .011(5) -.002(4) -.010(4)
# c6 .044(5) .026(5) .044(6) .003(4) -.002(4) -.005(4)
# c7 .029(4) .028(4) .031(5) .005(4) .006(3) -.002(3)

loop_
_refln.index_h
_refln.index_k
_refln.index_l
_refln.F_meas
_refln.F_calc
0 0 3 26.556 23.996
0 1 1 33.106 32.056
1 1 1 9.006 6.606

0 comments on commit ac193ac

Please sign in to comment.