LMucko/crystallography-open-database huggingface dataset:
Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O) 2(O)(C10H16S)4] · C6H14, of hydroxo-isopropoxo-oxo-tetrakis (3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH) (iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
Olbrich, Falk; Gröger, Gunther; Behrens, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 195–200; doi:

data_8101462
_publ_section_title
;
Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O)
2(O)(C10H16S)4] &#x00B7; C6H14, of hydroxo-isopropoxo-oxo-tetrakis
(3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH)
(iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               200
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C52 H92 Cu4 O3 S4'
_chemical_formula_weight         1147.66
_chemical_name_common            '[Cu4(iso-C3H7O)2(O)(S-alkyne)4]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.647(3)
_cell_length_b                   25.293(4)
_cell_length_c                   19.832(4)
_cell_measurement_temperature    173(2)
_cell_volume                     5839(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.306
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101462
Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O) 2(O)(C10H16S)4] · C6H14, of hydroxo-isopropoxo-oxo-tetrakis (3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH) (iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
Olbrich, Falk; Gröger, Gunther; Behrens, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 195–200; doi:

data_8101463
_publ_section_title
;
Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O)
2(O)(C10H16S)4] &#x00B7; C6H14, of hydroxo-isopropoxo-oxo-tetrakis
(3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH)
(iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               200
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '[Cu4(O H)(iso-C3 H7 O)(O)(C10 H16 S)4]'
_chemical_formula_sum            'C43 H72 Cu4 O3 S4'
_chemical_formula_weight         1019.41
_chemical_name_common            '[Cu4(OH)(C3H7O)(S-alkyne)4]'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.58(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.663(6)
_cell_length_b                   18.709(2)
_cell_length_c                   14.527(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5016(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.350
_refine_ls_R_factor_obs          0.0407
_refine_ls_wR_factor_obs         0.1074
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101463
Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O) 2(O)(C10H16S)4] · C6H14, of hydroxo-isopropoxo-oxo-tetrakis (3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH) (iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl- 1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
Olbrich, Falk; Gröger, Gunther; Behrens, Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 195–200; doi:

data_8101464
_publ_section_title
;
Crystal structure of bis(isopropoxo)(oxo)tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)tetracopper(I)-n-hexane (1/1), [Cu4(iso-C3H7O)
2(O)(C10H16S)4] &#x00B7; C6H14, of hydroxo-isopropoxo-oxo-tetrakis
(3,3,6,6-tetramethyl-1-thia-cyclohept-4-yne)tetracopper(I), [Cu4(OH)
(iso-C3H7O)(O)(C10H16S)4] and of dihydroxo-oxo-tetrakis(3,3,6,6-tetramethyl-
1-thia-cyclohept-4-yne)-tetracopper(I), [Cu4(OH)2(O)(C10H16S)4]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               200
_journal_volume                  214
_journal_year                    1999
_chemical_formula_structural     '[Cu4(O H)2(O)(C10 H16 S)4]'
_chemical_formula_sum            'C40 H66 Cu4 O3 S4'
_chemical_formula_weight         977.33
_chemical_name_common            '[Cu4(OH)2(O)(S-alkyne)4]'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.54(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.503(4)
_cell_length_b                   9.579(1)
_cell_length_c                   22.733(4)
_cell_measurement_temperature    293(2)
_cell_volume                     4811.8(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.349
_refine_ls_R_factor_obs          0.0465
_refine_ls_wR_factor_obs         0.1355
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101464
Crystal structure of 1,3-bis(diethoxyphosphoryl)-2,4-bis(ethylacetate)- p-tert-butylcalix[4]arene, C60H86O14P2
Thuéry, Pierre; Nierlich, Martine; Abidi, Rym; Asfari, Zouhair; Vicens, Jacques; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 154–156; doi:

data_8101465
_publ_section_title
;
Crystal structure of 1,3-bis(diethoxyphosphoryl)-2,4-bis(ethylacetate)-
p-tert-butylcalix[4]arene, C60H86O14P2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              154
_journal_page_last               156
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C60 H86 O14 P2'
_chemical_formula_weight         1093.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.424(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5594(6)
_cell_length_b                   21.164(2)
_cell_length_c                   21.365(2)
_cell_measurement_temperature    123(2)
_cell_volume                     6104(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.190
_refine_diff_density_rms         0.056
_refine_ls_R_factor_obs          0.0564
_refine_ls_wR_factor_obs         0.1142
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101465
Crystal structure of 4-(nitroamino)pyridinium nitrate, C5H6N3O2+NO3-
Meiyappan, Muthuraman; Bagieu-Beucher, Muriel; Le Fur, Yvette; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 201–202; doi:

data_8101466
_publ_section_title
;
Crystal structure of 4-(nitroamino)pyridinium nitrate, C5H6N3O2+NO3-
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              201
_journal_page_last               202
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C5 H6 N3 O2+ NO3-'
_chemical_formula_structural     'C5 H6 N3 O2+ NO3-'
_chemical_formula_sum            'C5 H6 N4 O5'
_chemical_formula_weight         202.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.008(9)
_cell_angle_beta                 92.737(13)
_cell_angle_gamma                90.012(13)
_cell_formula_units_Z            4
_cell_length_a                   7.724(1)
_cell_length_b                   8.6981(10)
_cell_length_c                   11.6205(12)
_cell_measurement_temperature    296
_cell_volume                     779.8(2)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.721
_refine_ls_R_factor_obs          0.0430
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C5 H6 N4 O5 '
_cod_database_code               8101466
Crystal structure of [Cu(Hdabco)(dabco)Cl3] (dabco = 1,4-diazabicyclo [2.2.2]octane), C12H25Cl3CuN4
Karan, N. K.; Sen, S.; Saha, M. K.; Mitra, S.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 203–204; doi:

data_8101467
_publ_section_title
;
Crystal structure of [Cu(Hdabco)(dabco)Cl3] (dabco = 1,4-diazabicyclo
[2.2.2]octane), C12H25Cl3CuN4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              203
_journal_page_last               204
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         'C12 H25 Cl3 Cu N4 '
_chemical_formula_sum            'C12 H25 Cl3 Cu N4'
_chemical_formula_weight         395.26
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.681(2)
_cell_length_b                   10.681
_cell_length_c                   12.056(3)
_cell_measurement_temperature    293
_cell_volume                     1191.1(5)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.653
_refine_ls_R_factor_obs          0.0296
_refine_ls_wR_factor_obs         0.0264
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'C12 H25 Cl3 Cu N4 '
_cod_database_code               8101467
Crystal structure of N-(2-pyridyl)methyl-N-(3-thienyl)methyl-5,7-dihydrodibenzo [c,e]azepinium bromide, C25H25N2SBr
Alilou, El Houssine; El Hallaoui, Abdelilah; El Ghadraoui, El Houssine; Pierrot, Marcel; Regliér, Marius; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 213–214; doi:

data_8101468
_publ_section_title
;
Crystal structure of N-(2-pyridyl)methyl-N-(3-thienyl)methyl-5,7-dihydrodibenzo
[c,e]azepinium bromide, C25H25N2SBr
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              213
_journal_page_last               214
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C25 H25 Br N2 S'
_chemical_formula_weight         465.46
_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'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 96.43(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   12.187(5)
_cell_length_b                   17.399(4)
_cell_length_c                   10.105(2)
_cell_measurement_temperature    294
_cell_volume                     2129(2)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.45
_refine_ls_R_factor_obs          0.093
_refine_ls_wR_factor_obs         0.175
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101468
Crystal structure of methylpyridylphenylhydrazone tetracarbonyl molybdenum(0), C17H13MoN3O4
Shamsudin, M.; Affan, M. A.; Hitam, R.; Yamin, B. M.; Boshaala, Ahmed M. A.; Fun, Hoong-Kun; Ibrahim, Abdul Razak; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 215–216; doi:

data_8101469
_publ_section_title
;
Crystal structure of methylpyridylphenylhydrazone tetracarbonyl molybdenum(0), 
C17H13MoN3O4
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              215
_journal_page_last               216
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C17 H13 Mo N3 O4'
_chemical_formula_weight         419.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.693(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3032(7)
_cell_length_b                   14.747(3)
_cell_length_c                   16.2480(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1748.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.593
_refine_ls_R_factor_obs          0.0317
_refine_ls_wR_factor_obs         0.0600
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101469
Crystal structure of 1,2,3,4,5,6-hexakis(2'-carboxyethyl)benzene dihydrate, C24H30O12 · 2H2O
Podlaha, J.; Císařová, I.; Holý, P.; Závada, J.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 183–184; doi:

data_8101470
_publ_section_title
;
Crystal structure of 1,2,3,4,5,6-hexakis(2'-carboxyethyl)benzene dihydrate, 
C24H30O12 &#x00B7; 2H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              183
_journal_page_last               184
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C12 H17 O7'
_chemical_formula_weight         273.26
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.241(6)
_cell_angle_beta                 109.179(6)
_cell_angle_gamma                116.508(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2282(4)
_cell_length_b                   9.2902(6)
_cell_length_c                   9.5154(9)
_cell_measurement_temperature    293(2)
_cell_volume                     675.69(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.343
_refine_ls_R_factor_obs          0.0503
_refine_ls_wR_factor_obs         0.1346
_cod_database_code               8101470
Crystal structure of 1H-2,3,4,5,6,7,8,9-octahydrocyclopenta-[e]-as- indacene-2,2,5,5,8,8-hexacarboxylic acid trihydrate, C21H18O12 · 3H2O
Podlaha, J.; Císařová, I.; Holý, P.; Závada, J.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 185–186; doi:

data_8101471
_publ_section_title
;
Crystal structure of 1H-2,3,4,5,6,7,8,9-octahydrocyclopenta-[e]-as-
indacene-2,2,5,5,8,8-hexacarboxylic acid trihydrate, C21H18O12 &#x00B7; 
3H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              185
_journal_page_last               186
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C21 H24 O15'
_chemical_formula_weight         516.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.423(8)
_cell_angle_beta                 116.136(6)
_cell_angle_gamma                98.735(8)
_cell_formula_units_Z            2
_cell_length_a                   10.4425(10)
_cell_length_b                   10.8969(11)
_cell_length_c                   11.3796(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1129.8(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.518
_refine_ls_R_factor_obs          0.0398
_refine_ls_wR_factor_obs         0.0950
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8101471
Crystal structure of trimethyl 3-methyl-4-oxo-(E)-8-cyclodecene-1, 1,6-tricarboxylate, C17H24O7
Ullmann, Astrid; Zahn, Gernot; Schnaubelt, Jürgen; Reissig, Hans-Ulrich; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 221–223; doi:

data_8101472
_publ_section_title
;
Crystal structure of trimethyl 3-methyl-4-oxo-(E)-8-cyclodecene-1,
1,6-tricarboxylate, C17H24O7
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              221
_journal_page_last               223
_journal_volume                  214
_journal_year                    1999
_chemical_formula_iupac          'C17 H24 O7'
_chemical_formula_moiety         'C17 H24 O7'
_chemical_formula_sum            'C17 H24 O7'
_chemical_formula_weight         340.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.160(5)
_cell_angle_beta                 99.995(5)
_cell_angle_gamma                97.512(5)
_cell_formula_units_Z            4
_cell_length_a                   7.8574(6)
_cell_length_b                   14.7910(11)
_cell_length_c                   16.8742(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1810.5(3)
_exptl_crystal_density_diffrn    1.249
_refine_diff_density_rms         0.032
_refine_ls_R_factor_obs          0.0494
_refine_ls_wR_factor_obs         0.0948
_cod_depositor_comments
;
 Replacing the '_geom_contact_publ_flag' data name with the
 '_geom_hbond_publ_flag' since all other data items in the
 loop belong to the '_geom_hbond' category.

 Antanas Vaitkus,
 2017-03-05

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_A' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_database_code               8101472
Crystal structure of [mono-O-(diethoxy)thiophosphonato]tetra-tert- butylcalix[4]arene, C48H66O6PS
Selkti, M.; Coleman, A. W.; Routaboul, J.; Kalchenko, V. I.; Tomas, A.; Villain, F.; de Rango, C.; Zeitschrift für Kristallographie - New Crystal Structures 214 (1999) 224–226; doi:

data_8101473
_publ_section_title
;
Crystal structure of [mono-O-(diethoxy)thiophosphonato]tetra-tert-
butylcalix[4]arene, C48H66O6PS
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              224
_journal_page_last               226
_journal_volume                  214
_journal_year                    1999
_chemical_formula_sum            'C48 H66 O6 P S'
_chemical_formula_weight         802.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.563(2)
_cell_length_b                   20.834(3)
_cell_length_c                   17.156(3)
_cell_measurement_temperature    291(2)
_cell_volume                     4639.4(13)
_diffrn_ambient_temperature      291(2)
_exptl_crystal_density_diffrn    1.148
_refine_ls_R_factor_obs          0.0693
_refine_ls_wR_factor_obs         0.1605
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101473