LMucko/crystallography-open-database huggingface dataset:
Metal complexes of theophylline-7-acetic acid. Crystal structure of a nickel(II) compound containing non-coordinated theophylline-7-acetate ion
Juan M. Salas; Miguel Quirós; M. Angustias Romero; M. Purificación Sánchez; Miguel A. Salas; Rosario Vilaplana; Polyhedron 14 (1995) 611–616; doi:10.1016/0277-5387(94)00279-N

data_1101133
_publ_section_title
;
 Metal complexes of theophylline-7-acetic acid. Crystal structure
 of a nickel(II) compound containing non-coordinated
 theophylline-7-acetate ion
;
_journal_name_full               Polyhedron
_journal_page_first              611
_journal_page_last               616
_journal_paper_doi               10.1016/0277-5387(94)00279-N
_journal_volume                  14
_journal_year                    1995
_chemical_formula_sum            'C18 H38 N8 Ni O18'
_chemical_formula_weight         713.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                105.37(1)
_cell_angle_beta                 95.31(2)
_cell_angle_gamma                115.17(1)
_cell_formula_units_Z            1
_cell_length_a                   8.148(3)
_cell_length_b                   9.104(2)
_cell_length_c                   11.854(3)
_cell_measurement_temperature    293
_cell_volume                     745.8(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.59
_refine_ls_R_factor_obs          0.045
_refine_ls_wR_factor_obs         0.042
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

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_original_formula_sum        'C18 H38 N8 Ni O18 '
_cod_database_code               1101133
Pd(II) and Pt(II) D-penicillamine complexes. Crystal structure of a tridentate D-penicillamine cluster of Pd(II)
G. Cervantes; V. Moreno; E. Molins; Miguel Quirós; Polyhedron 17 (1998) 3343–3350; doi:10.1016/S0277-5387(98)00114-4

data_1101134
_publ_section_title
;
 Pd(II) and Pt(II) D-penicillamine complexes. Crystal structure
 of a tridentate D-penicillamine cluster of Pd(II)
;
_journal_name_full               Polyhedron
_journal_page_first              3343
_journal_page_last               3350
_journal_paper_doi               10.1016/S0277-5387(98)00114-4
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C15 H31.75 Cl0.88 K0.88 N3 O8.38 Pd3 S3'
_chemical_formula_weight         868.80
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                91.190(10)
_cell_angle_beta                 94.500(10)
_cell_angle_gamma                108.670(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0760(10)
_cell_length_b                   11.045(2)
_cell_length_c                   24.728(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2853.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.022
_refine_ls_R_factor_obs          0.0585
_refine_ls_wR_factor_obs         0.1454
_cod_database_code               1101134
Kinetically and thermodynamically controlled formation of homo- and heterobinuclear platinum(II) and palladium(II) complexes supported by bidentate triazolopyrimidine ligands
Jorge A. R. Navarro; M. Angustias Romero; Juan M. Salas; Miguel Quirós; Inorganic Chemistry 36 (1997) 3277–3283; doi:10.1021/ic9609214

data_1101135
_publ_section_title
;
 Kinetically and thermodynamically controlled formation of
 homo- and heterobinuclear platinum(II) and palladium(II)
 complexes supported by bidentate triazolopyrimidine ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3277
_journal_page_last               3283
_journal_paper_doi               10.1021/ic9609214
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C22 H26 N14 O9 Pd Pt'
_chemical_formula_weight         825.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 118.08(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.752(1)
_cell_length_b                   12.5658(8)
_cell_length_c                   19.215(1)
_cell_measurement_temperature    293
_cell_volume                     2929.5(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.87
_refine_ls_R_factor_obs          0.030
_refine_ls_wR_factor_obs         0.040
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-09-09

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_original_formula_sum        'C22 H26 N14 O9 Pd Pt '
_cod_database_code               1101135
Dimeric complexes generated by the reaction of 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine and silver sulphate: X-ray evidence of the coexistence of two different dimers in the same crystal
Juan M. Salas; M. Angustias Romero; Abderrahman Rahmani; Miguel Quirós; Anales de Quimica, International Edition 92 (1996) 249–254; doi:

data_1101136
_publ_section_title
;
 Dimeric complexes generated by the reaction of
 5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine and
 silver sulphate: X-ray evidence of the coexistence of
 two different dimers in the same crystal
;
_journal_name_full               'Anales de Quimica, International Edition'
_journal_page_first              249
_journal_page_last               254
_journal_volume                  92
_journal_year                    1996
_chemical_formula_sum            'C28 H36 Ag4 N16 O13 S3'
_chemical_formula_weight         1332.36
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.778(3)
_cell_length_b                   18.433(4)
_cell_length_c                   13.403(4)
_cell_measurement_temperature    293
_cell_volume                     4145(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    2.13
_exptl_crystal_density_meas      2.17
_refine_ls_R_factor_obs          0.064
_refine_ls_wR_factor_obs         0.082
_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_original_formula_sum        'C28 H36 Ag4 N16 O13 S3 '
_cod_database_code               1101136
Binuclear Platinum(II) Triazolopyrimidine Bridged Complexes. Preparation, Crystal Structure, NMR Spectroscopy, and ab Initio MO Investigation on the Bonding Nature of the Pt(II)···Pt(II) Interaction in the Model Compound {Pt2[NHCHN(C(CH2)(CH3))]4}}
Navarro, Jorge A. R.; Romero, M. Angustias; Salas, Juan M.; Quirós, Miguel; El Bahraoui, Jaouad; Molina, José; Inorganic Chemistry 35 (1996) 7829–7835; doi:10.1021/ic960496e

data_1101137
_publ_section_title
;
 Binuclear Platinum(II) Triazolopyrimidine Bridged Complexes. Preparation,
 Crystal Structure, NMR Spectroscopy, and ab Initio MO Investigation on
 the Bonding Nature of the Pt(II)&#x00B7;&#x00B7;&#x00B7;Pt(II) Interaction
 in the Model Compound {Pt2[NHCHN(C(CH2)(CH3))]4}}
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7829
_journal_page_last               7835
_journal_paper_doi               10.1021/ic960496e
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C14 H16 N8 O3 Pt S'
_chemical_formula_weight         571.50
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.207(3)
_cell_length_b                   15.187(3)
_cell_length_c                   17.165(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3703.5(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.050
_refine_ls_R_factor_obs          0.0933
_refine_ls_wR_factor_obs         0.1152
_cod_database_code               1101137
A new three-dimensional, hydrogen-bonded metal-pteridine complex: synthesis, characterization and crystal structure of diaqua bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II) nitrate dihydrate
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 16 (1997) 607–612; doi:10.1016/0277-5387(96)00318-X

data_1101138
_publ_section_title
;
 A new three-dimensional, hydrogen-bonded metal-pteridine complex:
 synthesis, characterization and crystal structure of diaqua
 bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II)
 nitrate dihydrate
;
_journal_name_full               Polyhedron
_journal_page_first              607
_journal_page_last               612
_journal_paper_doi               10.1016/0277-5387(96)00318-X
_journal_volume                  16
_journal_year                    1997
_chemical_formula_sum            'C16 H24 Cu N10 O14'
_chemical_formula_weight         643.97
_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                90.00000
_cell_angle_beta                 92.64(1)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.7460(8)
_cell_length_b                   13.874(1)
_cell_length_c                   10.678(1)
_cell_measurement_temperature    293
_cell_volume                     1294.4(7)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.65
_refine_ls_R_factor_obs          0.047
_refine_ls_wR_factor_obs         0.088
_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        'C16 H24 Cu N10 O14 '
_cod_database_code               1101138
Ab initio structure determination of meta-toluidine by powder X-ray diffraction
Lefebvre, Jacques; Descamps, Marc; Hemon, Stephanie; Dzyabchenko, Alexander; Journal of Applied Crystallography 37 (2004) 464–471; doi:10.1107/S0021889804006478

data_1101139
_publ_section_title
;
Ab initio structure determination of meta-toluidine by powder X-ray
  diffraction
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              464
_journal_page_last               471
_journal_paper_doi               10.1107/S0021889804006478
_journal_volume                  37
_journal_year                    2004
_chemical_formula_moiety         'C7 H9 N'
_chemical_formula_structural     '(C H3) (C6 H4) (N H2)'
_chemical_formula_sum            'C7 H9 N'
_chemical_formula_weight         107.16
_chemical_melting_point          232
_chemical_name_common            meta-toluidine
_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                90.00000
_cell_angle_beta                 100.0624(17)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   24.8727(6)
_cell_length_b                   5.80729(17)
_cell_length_c                   8.7615(3)
_cell_measurement_temperature    150.0(5)
_cell_volume                     1246.07(7)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.142
_cod_duplicate_entry             2300100
_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               1101139
Bis(π-allyl-6,7-dihydrohimachalene)-α,α-dichlorodipalladium
Larbi El Firdoussi; Smaïl Allaoud; Abdellah Karim; Alejandro F. Barrero; Miguel Quirós; Yves Castanet; André Mortreux; Acta Crystallographica, Section C 53 (1997) 710–712; doi:10.1107/S0108270196015557

data_1101140
_publ_section_title
;
Bis(\p-allyl-6,7-dihydrohimachalene)-\a,\a-dichlorodipalladium
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              710
_journal_page_last               712
_journal_paper_doi               10.1107/S0108270196015557
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C30 H50 Cl2 Pd2'
_chemical_formula_weight         694.40
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9054(13)
_cell_length_b                   8.9054(13)
_cell_length_c                   37.978(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3011.9(9)
_exptl_crystal_density_diffrn    1.531
_refine_diff_density_rms         0.104
_refine_ls_R_factor_obs          0.0738
_refine_ls_wR_factor_obs         0.1530
_cod_duplicate_entry             2006227
_cod_database_code               1101140
Spectral and magnetic properties, and biological activity of several coordination compounds of dinegative isoorotato and 2-thioisoorotato ligands. Crystal structure of the tetrameric complex [Cu~4~(isoorotato^2-^)~4~(NH~3~)~4(H~2~O)~2~].4H~2~O
Francisco Hueso-Ureña; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; René Faure; Gerardo Álvarez de Cienfuegos; Inorganica Chimica Acta 241 (1996) 61–69; doi:10.1016/0020-1693(95)04741-7

data_1101141
_publ_section_title
;
 Spectral and magnetic properties, and biological activity of
 several coordination compounds of dinegative isoorotato and
 2-thioisoorotato ligands. Crystal structure of the tetrameric
 complex [Cu~4~(isoorotato^2-^)~4~(NH~3~)~4(H~2~O)~2~].4H~2~O
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              61
_journal_page_last               69
_journal_paper_doi               10.1016/0020-1693(95)04741-7
_journal_volume                  241
_journal_year                    1996
_chemical_formula_sum            'C5 H8 Cu N3 O5.5'
_chemical_formula_weight         261.68
_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            16
_cell_length_a                   13.362(2)
_cell_length_b                   13.566(3)
_cell_length_c                   22.532(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4084.4(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.702
_refine_ls_R_factor_obs          0.0829
_refine_ls_wR_factor_obs         0.2212
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_original_formula_sum        'C5 H8 Cu N3 O5.50'
_cod_database_code               1101141
data_1101143
_chemical_formula_sum            'C20 H17 Fe N S'
_chemical_formula_weight         359.26
_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                 96.120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7210(10)
_cell_length_b                   25.495(3)
_cell_length_c                   8.5660(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1676.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.423
_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               1101143
[MoV12O30(μ2-OH)10H2{NiII(H2O)3}4], a Highly Symmetrical ε-Keggin Unit Capped with Four NiII Centers: Synthesis and Magnetism
Achim Müller; Christian Beugholt; Paul Kögerler; Hartmut Bögge; Sergey Bud'ko; Marshall Luban; Inorganic Chemistry 39 (2000) 5176–5177; doi:10.1021/ic0005285

data_1101144
_publ_contact_author_address
;     Fakult\"at f. Chemie
      Universit\"at Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       a.mueller@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. A. M\"uller'
_publ_contact_author_phone       '49 521 106 6153'
_publ_section_title
;
[MoV12O30(\m2-OH)10H2{NiII(H2O)3}4], a Highly Symmetrical \e-Keggin Unit
Capped with Four NiII Centers: Synthesis and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5176
_journal_page_last               5177
_journal_paper_doi               10.1021/ic0005285
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'H64 Mo12 Ni4 O66'
_chemical_formula_weight         2506.63
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.7553(15)
_cell_length_b                   18.0498(9)
_cell_length_c                   12.2258(6)
_cell_measurement_temperature    183(2)
_cell_volume                     6124.2(5)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    2.719
_cod_depositor_comments
;
 Correcting the _chemical_formula_sum data item value by changing it from
 'H64 I4 M N O78' to 'H64 Mo12 Ni4 O66'.

 Antanas Vaitkus,
 2017-09-22
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'H64 MO12 NI4 O66'
_cod_database_code               1101144
Synthesis and Crystal Structure of Unprecedented Oxo/Hydroxo-Bridged Polynuclear Gallium(III) Aqua Complexes
Gerasko, Olga A.; Mainicheva, Ekaterina A.; Naumov, Dmitry Yu.; Kuratieva, Natalia V.; Sokolov, Maxim N.; Fedin, Vladimir P.; Inorganic Chemistry 44 (2005) 4133–4135; doi:10.1021/ic0502271

data_1101145
_publ_section_title
;
 Synthesis and Crystal Structure of Unprecedented Oxo/Hydroxo-Bridged
 Polynuclear Gallium(III) Aqua Complexes
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4133
_journal_page_last               4135
_journal_paper_doi               10.1021/ic0502271
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H74 Ga N27 O40'
_chemical_formula_weight         1594.940
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 93.278(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.8081(4)
_cell_length_b                   22.7793(8)
_cell_length_c                   21.5383(6)
_cell_volume                     6273.7(3)
_cod_data_source_file            ic0502271si20050213_054819.cif
_cod_data_source_block           ga1
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101145
Synthesis and Crystal Structure of Unprecedented Oxo/Hydroxo-Bridged Polynuclear Gallium(III) Aqua Complexes
Gerasko, Olga A.; Mainicheva, Ekaterina A.; Naumov, Dmitry Yu.; Kuratieva, Natalia V.; Sokolov, Maxim N.; Fedin, Vladimir P.; Inorganic Chemistry 44 (2005) 4133–4135; doi:10.1021/ic0502271

data_1101146
_publ_section_title
;
 Synthesis and Crystal Structure of Unprecedented Oxo/Hydroxo-Bridged
 Polynuclear Gallium(III) Aqua Complexes
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4133
_journal_page_last               4135
_journal_paper_doi               10.1021/ic0502271
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Ga13 H96 N15 O105'
_chemical_formula_weight         2893.280
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   19.9915(2)
_cell_length_b                   19.9915(2)
_cell_length_c                   18.5028(4)
_cell_volume                     6404.1(2)
_cod_data_source_file            ic0502271si20050213_054819.cif
_cod_data_source_block           ga13
_cod_original_sg_symbol_Hall     -R_3
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'H96 Ga13 N15 O105'
_cod_database_code               1101146