LMucko/crystallography-open-database huggingface dataset:
Crystal structure of 6-(3-furyl)-17-hydroxy-1,7,11,15,15-pentamethyl- 3-oxapentacyclo[8.8.0.0^2,4^.0^2,7^.0^11,16^]octadeca-12,16(17)diene- 14,18-dione, cedrelone, C~26~H~30~O~5~
Zeumer, Britta; Zukerman-Schpector, J.; Caracelli, I.; Castro-Gamboa, Ian; Da Silva, M. F.; Fernandes, J. B.; Vieira, P. C.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 143–144; doi:10.1515/ncrs-2000-0172

data_8101193
_publ_section_title
;
 Crystal structure of 6-(3-furyl)-17-hydroxy-1,7,11,15,15-pentamethyl-
 3-oxapentacyclo[8.8.0.0^2,4^.0^2,7^.0^11,16^]octadeca-12,16(17)diene-
 14,18-dione, cedrelone, C~26~H~30~O~5~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              143
_journal_page_last               144
_journal_paper_doi               10.1515/ncrs-2000-0172
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C26 H29 O5'
_chemical_formula_sum            'C26 H29 O5'
_chemical_formula_weight         421.49
_chemical_name_common            Cedrelone
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7604(8)
_cell_length_b                   12.9764(6)
_cell_length_c                   14.4341(10)
_cell_volume                     2202.8(2)
_diffrn_ambient_temperature      293(1)
_exptl_crystal_density_diffrn    1.271
_refine_ls_R_factor_obs          0.0415
_refine_ls_wR_factor_obs         0.1124
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               8101193
Crystal structure of 1,3,5-trimethyl-2,4-dioxohexahydro-1,3,5-triazine, C~6~H~11~N~3~O~2~
Klepp, Kurt O.; Stähr, Monika; Schmidt, Harald; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 147–148; doi:

data_8101194
_publ_section_title
;
Crystal structure of 1,3,5-trimethyl-2,4-dioxohexahydro-1,3,5-triazine, 
C~6~H~11~N~3~O~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              147
_journal_page_last               148
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C6 H11 N3 O2'
_chemical_formula_weight         157.17
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.30(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.045(2)
_cell_length_b                   12.068(2)
_cell_length_c                   15.813(2)
_cell_measurement_temperature    294
_cell_volume                     768.6(6)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.35
_refine_ls_R_factor_obs          0.040
_refine_ls_wR_factor_obs         0.036
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101194
Crystal structure of 1,5-diacetyl-2,4-dioxohexahydro-1,3,5-triazine, C~7~H~9~N~3~O~4~
Klepp, Kurt O.; Schmidt, Harald; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 149–150; doi:

data_8101195
_publ_section_title
;
Crystal structure of 1,5-diacetyl-2,4-dioxohexahydro-1,3,5-triazine, 
C~7~H~9~N~3~O~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              149
_journal_page_last               150
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C7 H9 N3 O4'
_chemical_formula_weight         199.17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.892(7)
_cell_length_b                   17.98(1)
_cell_length_c                   4.952(5)
_cell_measurement_temperature    294
_cell_volume                     881(2)
_diffrn_ambient_temperature      294
_exptl_crystal_density_diffrn    1.50
_refine_ls_R_factor_obs          0.066
_refine_ls_wR_factor_obs         0.063
_cod_database_code               8101195
Crystal structure of 11-hydroxy-5-(5-hydroxy-4-methylpent-3-enyl)- 4,5,13-trimethyl-3,8-dioxatricyclo[7.4.0.0^2,6^]trideca-1(13),2(6), 9(10),11-tetraen-7-one, C~20~H~24~O~5~
Zukerman-Schpector, J.; Camillo, Robinson L.; Lemos, Francisco C. D.; Truiti, M. C. T.; Sarragiotto, Maria Helena; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 145–146; doi:10.1515/ncrs-2000-0173

data_8101196
_publ_section_title
;
 Crystal structure of 11-hydroxy-5-(5-hydroxy-4-methylpent-3-enyl)-
 4,5,13-trimethyl-3,8-dioxatricyclo[7.4.0.0^2,6^]trideca-1(13),2(6),
 9(10),11-tetraen-7-one, C~20~H~24~O~5~
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              145
_journal_page_last               146
_journal_paper_doi               10.1515/ncrs-2000-0173
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C20 H24 O5'
_chemical_formula_sum            'C20 H24 O5'
_chemical_formula_weight         344.39
_chemical_melting_point          203.5(5)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1256(10)
_cell_length_b                   14.871(2)
_cell_length_c                   16.954(2)
_cell_volume                     1796.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.273
_refine_ls_R_factor_obs          0.0473
_refine_ls_wR_factor_obs         0.1126
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '203-204' was changed to '203.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101196
Crystal structure of 1,8-dimethyl-7α-methoxy-10α-(triisopropylsilyloxy)- (2β)-12-oxatricyclo[6.3.1.0^2,7^]dodecane-3β,4α- diol, [(C~3~H~7~)~3~SiO](CH~3~)~2~(OH)~2~(OCH~3~)(C~11~H~12~O)
Wittenberg, J.; Wartchow, Rudolf; Hoffmann, H. M. R.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 153–154; doi:

data_8101197
_publ_section_title
;
Crystal structure of 1,8-dimethyl-7\a-methoxy-10\a-(triisopropylsilyloxy)-
(2\b)-12-oxatricyclo[6.3.1.0^2,7^]dodecane-3\b,4\a-
diol, [(C~3~H~7~)~3~SiO](CH~3~)~2~(OH)~2~(OCH~3~)(C~11~H~12~O)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              153
_journal_page_last               154
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural
;
  ((C3 H7)3 Si O) (C H3)2 (O H)2 (O C H3) (C11 H12 O)
;
_chemical_formula_sum            'C23 H44 O5 Si'
_chemical_formula_weight         428.67
_chemical_melting_point          435
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.36(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.117(2)
_cell_length_b                   8.7360(10)
_cell_length_c                   22.362(3)
_cell_measurement_temperature    300(2)
_cell_volume                     2512.3(6)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.133
_refine_ls_R_factor_obs          0.0597
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '435 K' was changed to '435' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               8101197
Crystal structure of aqua-ethanol-O-(6-amino-5-formyl-1,3-dimethyluracilato- benzoylhydrazone-N,N',O) copper(II) nitrate, C~16~H~22~CuN~6~O~8~
Hueso-Ureña, Francisco; Moreno-Carretero, Miguel N.; Peñas-Chamorro, Antonio L.; Debaerdemaeker, Tony; Esteve, Vicente; Amigó, José M.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 155–156; doi:

data_8101198
_publ_section_title
;
Crystal structure of aqua-ethanol-O-(6-amino-5-formyl-1,3-dimethyluracilato-
benzoylhydrazone-N,N',O) copper(II) nitrate, C~16~H~22~CuN~6~O~8~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              155
_journal_page_last               156
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C16 H22 Cu N6 O8'
_chemical_formula_weight         489.94
_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                92.058(16)
_cell_angle_beta                 102.435(16)
_cell_angle_gamma                104.230(16)
_cell_formula_units_Z            2
_cell_length_a                   7.6063(12)
_cell_length_b                   11.2078(17)
_cell_length_c                   12.4564(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1000.7(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.626
_refine_ls_R_factor_obs          0.0391
_refine_ls_wR_factor_obs         0.0984
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (31
time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               8101198
Crystal structure of hexakis(acetonitrile)sodium hexachlorotantalate(V), [Na(NCCH~3~)~6~][TaCl~6~]
Müller, Ulrich; Noll, Andrea; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 191–192; doi:10.1515/ncrs-2000-0194

data_8101199
_publ_section_title
;
 Crystal structure of hexakis(acetonitrile)sodium hexachlorotantalate(V),
 [Na(NCCH~3~)~6~][TaCl~6~]
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              191
_journal_page_last               192
_journal_paper_doi               10.1515/ncrs-2000-0194
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         '[Na (N C C H3)6]  [Ta Cl6]'
_chemical_formula_structural     '[Na (N C C H3)6]  [Ta Cl6]'
_chemical_formula_sum            'C12 H18 Cl6 N6 Na Ta'
_chemical_formula_weight         662.98
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   15.602(2)
_cell_length_b                   21.668(2)
_cell_length_c                   45.865(6)
_cell_measurement_temperature    173(2)
_cell_volume                     15505(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.694
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               8101199
Crystal structure of 17α-ethynylferrocenyl-17β-hydroxyestr- 4-en-3-one, C~30~H~34~FeO~2~
Jones, C. M.; Mocellin, E.; Tiekink, E. R. T.; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 89–90; doi:

data_8101200
_publ_section_title
;
Crystal structure of 17\a-ethynylferrocenyl-17\b-hydroxyestr-
4-en-3-one, C~30~H~34~FeO~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              89
_journal_page_last               90
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C30 H34 Fe O2'
_chemical_formula_weight         482.44
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.53(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.65(1)
_cell_length_b                   9.49(1)
_cell_length_c                   30.22(1)
_cell_measurement_temperature    293
_cell_volume                     2476(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.294
_refine_ls_R_factor_obs          0.0740
_refine_ls_wR_factor_obs         0.0760
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-10
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101200
Crystal structure of catena-tetraaquasuccinato-O,O'-nickel(II), Ni (C~4~H~4~O~4~)(H~2~O)~4~, p. 157">
Zheng, Yue-Qing; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 157–158; doi:

data_8101201
_publ_section_title
;
Crystal structure of catena-tetraaquasuccinato-O,O'-nickel(II), Ni
(C~4~H~4~O~4~)(H~2~O)~4~, p. 157">
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              157
_journal_page_last               158
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Ni(C4 H4 O4) * 4H2 O'
_chemical_formula_sum            'C4 H12 Ni O8'
_chemical_formula_weight         246.85
_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                90.00
_cell_angle_beta                 99.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3950(10)
_cell_length_b                   14.713(3)
_cell_length_c                   7.702(2)
_cell_measurement_temperature    293(2)
_cell_volume                     825.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.985
_refine_ls_R_factor_obs          0.0440
_refine_ls_wR_factor_obs         0.1184
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101201
Crystal structure of catena-tetraaquasuccinato-O,O'-cobalt(II), Co (C~4~H~4~O~4~)(H~2~O)~4~, p.~ ~159
Zheng, Yue-Qing; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 159–160; doi:

data_8101202
_publ_section_title
;
Crystal structure of catena-tetraaquasuccinato-O,O'-cobalt(II), Co
(C~4~H~4~O~4~)(H~2~O)~4~, p.~ ~159
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              159
_journal_page_last               160
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Co(C4 H4 O4) * 4 H2 O'
_chemical_formula_sum            'C4 H12 Co O8'
_chemical_formula_weight         247.07
_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                90.00
_cell_angle_beta                 99.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.397(4)
_cell_length_b                   14.792(5)
_cell_length_c                   7.775(4)
_cell_measurement_temperature    293(2)
_cell_volume                     838.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.957
_refine_ls_R_factor_obs          0.0424
_refine_ls_wR_factor_obs         0.1106
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101202
Crystal structure of diaquasuberatocobalt(II), Co(C~8~H~12~O~4~)(H~2~O) ~2~
Zheng, Yue-Qing; Lin, Jian-Li; Sun, Jie; Pan, Ai-Ya; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 161–162; doi:

data_8101203
_publ_section_title
;
Crystal structure of diaquasuberatocobalt(II), Co(C~8~H~12~O~4~)(H~2~O)
~2~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              161
_journal_page_last               162
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Co (H2 O)2 (C8 H12 O4)'
_chemical_formula_sum            'C8 H16 Co O6'
_chemical_formula_weight         267.14
_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                90.00
_cell_angle_beta                 97.440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.856(2)
_cell_length_b                   7.4490(10)
_cell_length_c                   9.6140(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1055.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.682
_refine_ls_R_factor_obs          0.0431
_refine_ls_wR_factor_obs         0.0958
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101203
Crystal structure of tetraaquaglutaratomanganese(II), Mn(C~5~H~6~O~4~) (H~2~O)~4~
Zheng, Yue-Qing; Lin, Jian-Li; Sun, Jie; Zhang, Hong-Liang; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 163–164; doi:

data_8101204
_publ_section_title
;
Crystal structure of tetraaquaglutaratomanganese(II), Mn(C~5~H~6~O~4~)
(H~2~O)~4~
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              163
_journal_page_last               164
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Mn (H2 O)4 (C5 H6 O4)'
_chemical_formula_sum            'C5 H14 Mn O8'
_chemical_formula_weight         257.10
_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                 107.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.196(3)
_cell_length_b                   7.1390(14)
_cell_length_c                   21.793(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1963.0(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.740
_refine_ls_R_factor_obs          0.0292
_refine_ls_wR_factor_obs         0.0753
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8101204
Crystal structure of disodium disuccinatocuperate octahydrate, Na~2~Cu (C~4~H~4~O~4~)~2~ · 8H~2~O
Zheng, Yue-Qing; Lin, Jian-Li; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 165–166; doi:

data_8101205
_publ_section_title
;
Crystal structure of disodium disuccinatocuperate octahydrate, Na~2~Cu
(C~4~H~4~O~4~)~2~ &#x00B7; 8H~2~O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              165
_journal_page_last               166
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'Na2 Cu (C4 H4 O4)2 * 8H2 O'
_chemical_formula_sum            'C8 H24 Cu Na2 O16'
_chemical_formula_weight         485.79
_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                90.00
_cell_angle_beta                 93.046(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9410(10)
_cell_length_b                   20.688(2)
_cell_length_c                   13.3600(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1915.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.684
_refine_ls_R_factor_obs          0.0497
_refine_ls_wR_factor_obs         0.1299
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101205
Crystal structure of 5-phenylhydantoic acid, C~6~H~5~NHCONHCH~2~COOH
Isea, Raúl; Capparelli, Mario V.; Gómez, Dora; Gil, Herminia; Zeitschrift für Kristallographie - New Crystal Structures 215 (2000) 167–168; doi:

data_8101206
_publ_section_title
;
Crystal structure of 5-phenylhydantoic acid, C~6~H~5~NHCONHCH~2~COOH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              167
_journal_page_last               168
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'C6 H5 N H C O N H C H2 C O O H'
_chemical_formula_sum            'C9 H10 N2 O3'
_chemical_formula_weight         194.19
_chemical_name_common            '5-phenylhydantoic acid'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.456(6)
_cell_length_b                   11.218(3)
_cell_length_c                   8.658(6)
_cell_measurement_temperature    298(2)
_cell_volume                     918.4(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.404
_refine_diff_density_rms         0.036
_refine_ls_R_factor_obs          0.0348
_refine_ls_wR_factor_obs         0.0915
_cod_database_code               8101206