scripts/cif_fix_values: tests/cases/cif_fix_values_055.inp data_1100929: NOTE, data item '_exptl_absorpt_correction_type' value 'MULTI-SCANS' was replaced with the value 'multi-scan' as specified in the replacement file 'tests/inputs/replacement_values.lst'.
scripts/cif_fix_values: tests/cases/cif_fix_values_055.inp data_1100929: NOTE, data item '_symmetry_cell_setting' value 'hexgonal' was replaced with the value 'hexagonal' as specified in the replacement file 'tests/inputs/replacement_values.lst'.
data_1100929
_chemical_formula_sum            'C12 Cr6 N4 O100 P2 W18'
_chemical_formula_weight         5483.32
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.009(4)
_cell_length_b                   16.009(4)
_cell_length_c                   21.785(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     4835(2)
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4220
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_decay_%        1.50
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    22.136
_exptl_absorpt_correction_T_max  0.012
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4812.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.59
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2320
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.1240
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                2320
_reflns_number_total             3812
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCANS' was
replaced with the value 'multi-scan' as specified in the replacement
file 'tests/inputs/replacement_values.lst'.

data item '_symmetry_cell_setting' value 'hexgonal' was replaced with
the value 'hexagonal' as specified in the replacement file
'tests/inputs/replacement_values.lst'.

Automatic conversion script
Id: <script_name> <revision_nr> <date> <time> <author> 
;
_cod_database_code               1100929
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X-Y,+X,1/2+Z
3 -Y,+X-Y,+Z
4 -X,-Y,1/2+Z
5 -X+Y,-X,+Z
6 +Y,-X+Y,1/2+Z
7 -X,-Y,-Z
8 -X+Y,-X,1/2-Z
9 +Y,-X+Y,-Z
10 +X,+Y,1/2-Z
11 +X-Y,+X,-Z
12 -Y,+X-Y,1/2-Z
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cr Cr 0.321 0.624
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.849 6.872
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W(1) W 0.33200(5) 0.44567(5) 0.16398(4) 0.0230(2) Uani 1.00 1 d . . .
W(2) W 0.55865(5) 0.67845(5) 0.16419(4) 0.0225(2) Uani 1.00 1 d . . .
W(3) W 0.40632(6) 0.59872(6) 0.02479(3) 0.0324(2) Uani 1.00 1 d . . .
Cr(1) Cr 0.5328(3) 0.2853(3) 0.2500 0.031(1) Uani 1.00 2 d S . .
Cr(2) Cr 0.9246(4) 0.8614(4) 0.1535(3) 0.022(1) Uiso 0.50 1 d P . .
P(1) P 0.3333 0.6667 0.1590(3) 0.020(1) Uani 1.00 3 d S . .
O(1) O 0.4573(9) 0.5514(9) 0.1782(6) 0.025(3) Uani 1.00 1 d . . .
O(2) O 0.350(1) 0.495(1) 0.0816(6) 0.034(4) Uani 1.00 1 d . . .
O(3) O 0.283(1) 0.5625(8) 0.1802(5) 0.022(3) Uani 1.00 1 d . . .
O(4) O 0.315(1) 0.431(1) 0.2500 0.023(4) Uani 1.00 2 d S . .
O(5) O 0.1958(9) 0.3801(9) 0.1502(6) 0.028(3) Uani 1.00 1 d . . .
O(6) O 0.349(1) 0.3508(9) 0.1478(8) 0.039(4) Uani 1.00 1 d . . .
O(7) O 0.5099(9) 0.661(1) 0.0813(6) 0.028(4) Uani 1.00 1 d . . .
O(8) O 0.575(1) 0.698(1) 0.2500 0.027(5) Uani 1.00 2 d S . .
O(9) O 0.6545(9) 0.6626(9) 0.1488(7) 0.032(4) Uani 1.00 1 d . . .
O(10) O 0.3333 0.6667 0.0872(8) 0.020(4) Uani 1.00 3 d S . .
O(11) O 0.454(1) 0.557(1) -0.0291(7) 0.052(5) Uani 1.00 1 d . . .
O(12) O 0.279(1) 0.555(1) -0.0083(5) 0.031(4) Uani 1.00 1 d . . .
O(13) O 0.6667 0.3333 0.2500 0.032(7) Uiso 1.00 6 d S . .
O(14) O 0.503(1) 0.188(1) 0.1872(9) 0.057(5) Uiso 1.00 1 d . . .
O(15) O 0.385(2) 0.234(2) 0.2500 0.059(7) Uiso 1.00 2 d S . .
O(16) O 0.538(1) 0.373(1) 0.1842(8) 0.054(4) Uiso 1.00 1 d . . .
O(17) O 0.842(2) 0.715(2) 0.156(1) 0.031(6) Uiso 0.50 1 d P . .
O(18) O 1.002(2) 0.846(2) 0.090(1) 0.038(7) Uiso 0.50 1 d P . .
O(19) O 1.001(2) 0.846(2) 0.220(1) 0.027(6) Uiso 0.50 1 d P . .
O(20) O 0.837(2) 0.858(2) 0.091(1) 0.036(7) Uiso 0.50 1 d P . .
O(21) O 0.834(2) 0.855(2) 0.220(1) 0.032(6) Uiso 0.50 1 d P . .
O(22) O 1.0000 1.0000 0.152(2) 0.021(8) Uiso 0.50 3 d SP . .
O(23) O 0.825(3) 0.631(3) 0.063(2) 0.19(2) Uiso 1.00 1 d . . .
N(1) N 0.321(2) 0.332(2) -0.004(1) 0.031(5) Uiso 0.67 1 d P . .
C(1) C 0.602(1) 0.452(1) 0.164(1) 0.035(4) Uiso 1.00 1 d . . .
C(2) C 1.087(4) 0.896(4) 0.2500 0.07(1) Uiso 1.00 2 d S . .
C(3) C 0.814(3) 0.914(3) 0.077(2) 0.026(8) Uiso 0.50 1 d P . .
