1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
|
scripts/cif_fix_values: tests/cases/cif_fix_values_069.inp data_2207381: NOTE, '_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:
'_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) ?
|
