scripts/cif_fix_values: tests/cases/cif_fix_values_060.inp data_2207381: NOTE, data item '_geom_bond_publ_flag' value 'Yea' was replaced with the value 'yes' as specified in the replacement file 'tests/inputs/replacement_values.lst'.
data_2207381
loop_
_publ_author_name
'Naumov, Dmitry Yu.'
'Naumova, Marina I.'
'Kuratieva, Natalia V.'
_publ_section_title
;
Cadmium bis[dihydrogenphosphate(I)]
;
_journal_coeditor_code           WM6102
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i251
_journal_page_last               i252
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (H2 P O2)2]'
_chemical_formula_structural     'Cd (H2 P O2)2'
_chemical_formula_sum            'Cd H4 O4 P2'
_chemical_formula_weight         242.37
_chemical_name_common            'Cadmium bis(hypophosphite)'
_chemical_name_systematic
;
Cadmium bis[dihydrogenphosphate(I)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.487(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.156(2)
_cell_length_b                   5.4692(8)
_cell_length_c                   6.5516(13)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.04
_cell_measurement_theta_min      9.43
_cell_volume                     530.22(16)
_computing_cell_refinement       CD4CA0
_computing_data_collection       'CD4CA0 (Enraf--Nonius, 1989)'
_computing_data_reduction        'CADDAT (Enraf--Nonius, 1989)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            831
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.626
_exptl_absorpt_correction_T_max  0.8016
_exptl_absorpt_correction_T_min  0.2943
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(CADDAT; Enraf--Nonius, 1989)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.296
_refine_ls_extinction_coef       0.0051(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0577P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                677
_reflns_number_total             765
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    wm6102.cif
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_bond_publ_flag' value 'Yea' was replaced with the
value 'yes' 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               2207381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd 0.0000 0.16799(9) 0.2500 0.0216(2) Uani d S 1 Cd
P 0.13907(9) 0.6834(2) 0.2216(2) 0.0211(3) Uani d . 1 P
O1 0.1118(3) 0.4237(7) 0.2296(7) 0.0324(9) Uani d . 1 O
O2 0.0710(3) 0.8621(7) 0.1026(7) 0.0319(9) Uani d . 1 O
H1 0.167(4) 0.784(12) 0.404(11) 0.025 Uiso d . 1 H
H2 0.201(4) 0.692(11) 0.096(11) 0.025 Uiso d . 1 H
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
Cd 0.0328(3) 0.0141(3) 0.0171(3) 0.000 0.0036(2) 0.000
P 0.0223(6) 0.0191(6) 0.0207(6) -0.0012(5) 0.0022(5) 0.0010(5)
O1 0.040(2) 0.0175(17) 0.042(2) -0.0013(16) 0.0139(19) 0.0048(17)
O2 0.043(2) 0.0193(18) 0.031(2) 0.0112(16) 0.0016(18) -0.0016(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd O1 . 2.223(4) Yes
Cd O1 2 2.223(4) No
Cd O2 1_545 2.311(4) Yes
Cd O2 2_545 2.311(4) No
Cd O2 5_565 2.334(4) yes
Cd O2 6_566 2.334(4) No
P O1 . 1.484(4) Yes
P O2 . 1.510(4) Yes
P H1 . 1.30(7) Yes
P H2 . 1.38(7) Yes
O2 Cd 1_565 2.311(4) ?
O2 Cd 5_565 2.334(4) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd O1 . 2 102.0(2) Yes
O1 Cd O2 . 1_545 90.03(16) Yes
O1 Cd O2 2 1_545 155.58(16) No
O1 Cd O2 . 6_566 84.80(16) Yes
O1 Cd O2 . 5_565 100.32(16) Yes
O1 Cd O2 . 2_545 155.58(16) Yes
O1 Cd O2 2 2_545 90.03(16) No
O1 Cd O2 2 5_565 84.80(16) No
O2 Cd O2 1_545 5_565 72.08(16) Yes
O2 Cd O2 1_545 2_545 87.2(2) Yes
O2 Cd O2 2_545 5_565 101.88(14) Yes
O1 Cd O2 2 6_566 100.32(16) No
O2 Cd O2 1_545 6_566 101.88(14) No
O2 Cd O2 2_545 6_566 72.08(16) No
O2 Cd O2 5_565 6_566 171.93(19) Yes
O1 P O2 . . 118.3(2) Yes
O1 P H1 . . 114(3) Yes
O2 P H1 . . 105(3) Yes
O1 P H2 . . 107(3) Yes
O2 P H2 . . 98(3) Yes
H1 P H2 . . 114(4) Yes
P O2 Cd . 1_565 125.5(3) ?
P O2 Cd . 5_565 125.7(2) ?
Cd O2 Cd 1_565 5_565 107.92(16) ?
P O1 Cd . . 145.7(3) ?
