LMucko/crystallography-open-database huggingface dataset:
Synthesis and structural studies on metal nitrate complexes with 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal structure of two new cobalt(II) and copper(II) three-dimensionally hydrogen-bonded complexes and a cadmium(II) complex with unusual geometry
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Inorganica Chimica Acta 277 (1998) 103–110; doi:10.1016/S0020-1693(97)06134-3

data_1101122
_publ_section_title
;
 Synthesis and structural studies on metal nitrate complexes with
 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal
 structure of two new cobalt(II) and copper(II)
 three-dimensionally hydrogen-bonded complexes and a cadmium(II)
 complex with unusual geometry
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              103
_journal_page_last               110
_journal_paper_doi               10.1016/S0020-1693(97)06134-3
_journal_volume                  277
_journal_year                    1998
_chemical_formula_sum            'C16 H24 Co N10 O14'
_chemical_formula_weight         639.38
_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                 94.890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7460(10)
_cell_length_b                   13.584(2)
_cell_length_c                   10.9970(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1301.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.631
_refine_ls_R_factor_obs          0.0573
_refine_ls_wR_factor_obs         0.1135
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1101122
Synthesis and structural studies on 1:1 metal complexes with 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal structure of two dichloro copper(II) and mercury(II) compounds and a polymeric chloro-nitrato bridged-mercury(II) complex.
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 17 (1998) 3409–3418; doi:10.1016/S0277-5387(98)00122-3

data_1101123
_publ_section_title
;
 Synthesis and structural studies on 1:1 metal complexes with
 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal
 structure of two dichloro copper(II) and mercury(II) compounds
 and a polymeric chloro-nitrato bridged-mercury(II) complex.
;
_journal_name_full               Polyhedron
_journal_page_first              3409
_journal_page_last               3418
_journal_paper_doi               10.1016/S0277-5387(98)00122-3
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C10 H16 Cl2 Cu N4 O4'
_chemical_formula_weight         390.71
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.0450(10)
_cell_length_b                   11.7490(7)
_cell_length_c                   19.701(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3251.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.597
_refine_ls_R_factor_obs          0.0415
_refine_ls_wR_factor_obs         0.0967
_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               1101123
Synthesis and structural studies on metal nitrate complexes with 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal structure of two new cobalt(II) and copper(II) three-dimensionally hydrogen-bonded complexes and a cadmium(II) complex with unusual geometry
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Inorganica Chimica Acta 277 (1998) 103–110; doi:10.1016/S0020-1693(97)06134-3

data_1101124
_publ_section_title
;
 Synthesis and structural studies on metal nitrate complexes with
 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine: crystal
 structure of two new cobalt(II) and copper(II)
 three-dimensionally hydrogen-bonded complexes and a cadmium(II)
 complex with unusual geometry
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              103
_journal_page_last               110
_journal_paper_doi               10.1016/S0020-1693(97)06134-3
_journal_volume                  277
_journal_year                    1998
_chemical_formula_sum            'C20 H32 Cu N10 O14'
_chemical_formula_weight         700.10
_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                 98.124(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9929(7)
_cell_length_b                   14.0574(9)
_cell_length_c                   11.9242(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1492.3(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.558
_refine_ls_R_factor_obs          0.0389
_refine_ls_wR_factor_obs         0.1007
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1101124
Synthesis and structural studies on three-dimensionally hydrogen-bonded metal perchlorate complexes with 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal structure of diaqua-bis(1,3,6,7-tetramethyl- pteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II) perchlorate dihydrate.
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Inorganica Chimica Acta 268 (1998) 77–83; doi:10.1016/S0020-1693(97)05722-8

data_1101125
_publ_section_title
;
 Synthesis and structural studies on three-dimensionally
 hydrogen-bonded metal perchlorate complexes with
 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine.
 Crystal structure of diaqua-bis(1,3,6,7-tetramethyl-
 pteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II)
 perchlorate dihydrate.
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              77
_journal_page_last               83
_journal_paper_doi               10.1016/S0020-1693(97)05722-8
_journal_volume                  268
_journal_year                    1998
_chemical_formula_sum            'C20 H32 Cl2 Cu N8 O16'
_chemical_formula_weight         774.98
_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                 116.016(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7639(12)
_cell_length_b                   13.7932(8)
_cell_length_c                   14.7922(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1606.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.602
_refine_ls_R_factor_obs          0.0584
_refine_ls_wR_factor_obs         0.1711
_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/c'
_cod_database_code               1101125
Molecular orbital study of 8-azaxanthine derivatives and crystal structure of 1,3-dimethyl-8-azaxanthine monohydrate
M. Purificación Sánchez; M. Angustias Romero; Juan M. Salas; Diego J. Cárdenas; José Molina; Miguel Quirós; Journal of Molecular Structure 344 (1995) 257–264; doi:10.1016/0022-2860(94)08436-L

data_1101126
_publ_section_title
;
 Molecular orbital study of 8-azaxanthine derivatives and crystal
 structure of 1,3-dimethyl-8-azaxanthine monohydrate
;
_journal_name_full               'Journal of Molecular Structure'
_journal_page_first              257
_journal_page_last               264
_journal_paper_doi               10.1016/0022-2860(94)08436-L
_journal_volume                  344
_journal_year                    1995
_chemical_formula_sum            'C6 H9 N5 O3'
_chemical_formula_weight         199.17
_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                90.0000
_cell_angle_beta                 97.31(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.679(2)
_cell_length_b                   5.814(1)
_cell_length_c                   13.794(3)
_cell_measurement_temperature    293
_cell_volume                     849.5(4)
_exptl_crystal_density_diffrn    1.56
_refine_ls_R_factor_obs          0.081
_refine_ls_wR_factor_obs         0.035
_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_original_formula_sum        'C6 H9 N5 O3 '
_cod_database_code               1101126
Synthesis and structural studies on 1:1 metal complexes with 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal structure of two dichloro copper(II) and mercury(II) compounds and a polymeric chloro-nitrato bridged-mercury(II) complex.
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 17 (1998) 3409–3418; doi:10.1016/S0277-5387(98)00122-3

data_1101127
_publ_section_title
;
 Synthesis and structural studies on 1:1 metal complexes with
 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal
 structure of two dichloro copper(II) and mercury(II) compounds
 and a polymeric chloro-nitrato bridged-mercury(II) complex.
;
_journal_name_full               Polyhedron
_journal_page_first              3409
_journal_page_last               3418
_journal_paper_doi               10.1016/S0277-5387(98)00122-3
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C10 H12 Cl2 Hg N4 O2'
_chemical_formula_weight         491.73
_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                71.414(7)
_cell_angle_beta                 81.536(6)
_cell_angle_gamma                70.904(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0064(6)
_cell_length_b                   9.3736(6)
_cell_length_c                   10.6279(5)
_cell_measurement_temperature    293(2)
_cell_volume                     713.59(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.289
_refine_ls_R_factor_obs          0.0436
_refine_ls_wR_factor_obs         0.1182
_cod_database_code               1101127
Synthesis and structural studies on 1:1 metal complexes with 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal structure of two dichloro copper(II) and mercury(II) compounds and a polymeric chloro-nitrato bridged-mercury(II) complex.
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 17 (1998) 3409–3418; doi:10.1016/S0277-5387(98)00122-3

data_1101128
_publ_section_title
;
 Synthesis and structural studies on 1:1 metal complexes with
 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal
 structure of two dichloro copper(II) and mercury(II) compounds
 and a polymeric chloro-nitrato bridged-mercury(II) complex.
;
_journal_name_full               Polyhedron
_journal_page_first              3409
_journal_page_last               3418
_journal_paper_doi               10.1016/S0277-5387(98)00122-3
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C10 H12 Cl Hg N5 O5'
_chemical_formula_weight         518.29
_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                 108.728(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.315(2)
_cell_length_b                   8.539(2)
_cell_length_c                   13.932(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1500.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.295
_refine_ls_R_factor_obs          0.0583
_refine_ls_wR_factor_obs         0.1418
_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               1101128
Synthesis, spectroscopic and X-ray structural study of 4-p-methoxy-phenylimino-3-hydroxyimino-2-pentanone
Raj P. Sharma; Paramjit Singh; Kuldip K. Bhasin; Miguel Quirós; Juan M. Salas; J. F. Hansen; Journal of Chemical Cristallography 26 (1996) 407–412; doi:10.1007/BF01665820

data_1101129
_publ_section_title
;
 Synthesis, spectroscopic and X-ray structural study of
 4-p-methoxy-phenylimino-3-hydroxyimino-2-pentanone
;
_journal_issue                   6
_journal_name_full               'Journal of Chemical Cristallography'
_journal_page_first              407
_journal_page_last               412
_journal_paper_doi               10.1007/BF01665820
_journal_volume                  26
_journal_year                    1996
_chemical_formula_sum            'C12 H14 N2 O3'
_chemical_formula_weight         234.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.2294(7)
_cell_length_b                   11.540(1)
_cell_length_c                   14.670(2)
_cell_measurement_temperature    293
_cell_volume                     1223.9(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.27
_refine_ls_R_factor_obs          0.051
_refine_ls_wR_factor_obs         0.092
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

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_original_formula_sum        'C12 H14 N2 O3 '
_cod_database_code               1101129
Gold(III)-pteridine compounds: synthesis, spectral, and X-ray diffraction stuides on new adducts between sodium tetrabromoaurate(III) and lumazine derivatives
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Journal of Chemical Cristallography 28 (1998) 565–570; doi:10.1023/A:1023252324268

data_1101130
_publ_section_title
;
 Gold(III)-pteridine compounds: synthesis, spectral, and
 X-ray diffraction stuides on new adducts between sodium
 tetrabromoaurate(III) and lumazine derivatives
;
_journal_issue                   7
_journal_name_full               'Journal of Chemical Cristallography'
_journal_page_first              565
_journal_page_last               570
_journal_paper_doi               10.1023/A:1023252324268
_journal_volume                  28
_journal_year                    1998
_chemical_formula_sum            'C16 H16 Au Br4 N8 Na O4'
_chemical_formula_weight         923.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2488(12)
_cell_length_b                   15.2380(15)
_cell_length_c                   21.563(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5010.5(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.450
_refine_ls_R_factor_obs          0.0533
_refine_ls_wR_factor_obs         0.1001
_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               1101130
Crystal structure of ciprofloxacin hexahydrate and its characterization
Iztok Turel; Peter Bukovec; Miguel Quirós; International Journal of Pharmaceutics 152 (1997) 59–65; doi:10.1016/S0378-5173(97)04913-2

data_1101131
_publ_section_title
;
 Crystal structure of ciprofloxacin hexahydrate and
 its characterization
;
_journal_name_full               'International Journal of Pharmaceutics'
_journal_page_first              59
_journal_page_last               65
_journal_paper_doi               10.1016/S0378-5173(97)04913-2
_journal_volume                  152
_journal_year                    1997
_chemical_formula_sum            'C17 H30 F N3 O9'
_chemical_formula_weight         439.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.794(13)
_cell_angle_beta                 100.304(10)
_cell_angle_gamma                91.354(11)
_cell_formula_units_Z            2
_cell_length_a                   9.5273(10)
_cell_length_b                   9.972(2)
_cell_length_c                   11.249(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1047.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.394
_refine_ls_R_factor_obs          0.0455
_refine_ls_wR_factor_obs         0.1011
_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               1101131
Ab initiostructure determination of the Γ form of D-sorbitol (D-glucitol) by powder synchrotron X-ray diffraction
Rukiah, Mwaffak; Lefebvre, Jacques; Hernandez, Olivier; van Beek, Wouter; Serpelloni, Michel; Journal of Applied Crystallography 37 (2004) 766–772; doi:10.1107/s0021889804016206

data_1101132
_publ_section_title
;
 Ab initiostructure determination of the \G form of D-sorbitol (D-glucitol)
 by powder synchrotron X-ray diffraction
;
_journal_coden_ASTM              JACGAR
_journal_issue                   5
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              766
_journal_page_last               772
_journal_paper_doi               10.1107/s0021889804016206
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C6 H14 O6'
_chemical_formula_structural     '(C H2 O H)  (C H O H)4 (C H2 O H)'
_chemical_formula_sum            'C6 H14 O6'
_chemical_formula_weight         182.17
_chemical_name_common            'Gamma Sorbitol'
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            12
_cell_length_a                   24.30122(17)
_cell_length_b                   20.57261(14)
_cell_length_c                   4.86719(3)
_cell_measurement_temperature    293
_cell_volume                     2433.30(3)
_diffrn_ambient_temperature      295
_cod_duplicate_entry             2300046
_cod_depositor_comments
;
 Corrected the COD_RELATED_ENTRY category loop by switching
 the '_cod_related_entry_database' and '_cod_related_entry_code'
 data names.

 Antanas Vaitkus,
 2020-04-18

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               1101132