LMucko/crystallography-open-database huggingface dataset:
Crystal Structure of Stoichiometric YBa2Fe3O8
Pavel Karen; Emmanuelle Suard; François Fauth; Inorganic Chemistry 44 (2005) 8170–8172; doi:10.1021/ic048746b

data_4310030
_publ_contact_author_address
; Pavel Karen                             
  Department of Chemistry                 
  University of Oslo                      
  POBox 1033 Blindern                     
  N-0315 OSLO, Norway 
;
_publ_contact_author_email       'pavel.karen at kjemi.uio.no'
_publ_contact_author_fax         '+ 4722855441'
_publ_contact_author_phone       '+ 4722855590'
_publ_section_title
;
Crystal Structure of Stoichiometric YBa2Fe3O8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8170
_journal_page_last               8172
_journal_paper_doi               10.1021/ic048746b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            Fe
_chemical_formula_weight         55.85
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_audit_author_name               'Pavel Karen'
_audit_creation_date             2005-04-23T16:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-04-23T16:53  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   5.54077
_cell_length_b                   5.54077
_cell_length_c                   23.64884
_cell_volume                     726.023
_computing_structure_refinement  GSAS
_pd_block_id                     2005-04-23T16:53|YBFO8_phase4|Pavel_Karen||
_pd_phase_name                   'magnetic phase 1'
_pd_proc_ls_prof_R_factor        0.0271
_pd_proc_ls_prof_wR_factor       0.0417
_refine_ls_goodness_of_fit_all   1.92
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            ic048746bsi20050425_045928_ph4.cif
_cod_data_source_block           YBFO8_phase_4
_cod_original_cell_volume        726.02362
_cod_database_code               4310030
_cod_database_fobs_code          4310030
Deuterium-Induced Copper Pairing in Zr2CuD~5
Yaroslav E. Filinchuk; Klaus Yvon; Inorganic Chemistry 44 (2005) 8191–8193; doi:10.1021/ic0514039

data_4310033
_publ_section_title
;
Deuterium-Induced Copper Pairing in Zr2CuD~5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8191
_journal_page_last               8193
_journal_paper_doi               10.1021/ic0514039
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cu D5 Zr2'
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2'
_symmetry_space_group_name_H-M   'I 1 1 2/m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                104.291(12)
_cell_formula_units_Z            4
_cell_length_a                   9.3357(12)
_cell_length_b                   8.3429(15)
_cell_length_c                   3.6030(7)
_cell_volume                     271.94(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.49381
_diffrn_source                   'nuclear reactor'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.100000
_pd_meas_2theta_range_max        164.80000
_pd_meas_2theta_range_min        4.00000
_pd_meas_number_of_points        1609
_pd_proc_2theta_range_inc        0.100000
_pd_proc_2theta_range_max        164.8914
_pd_proc_2theta_range_min        4.0914
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        2.4489
_pd_proc_ls_prof_wR_expected     0.9820
_pd_proc_ls_prof_wR_factor       3.1517
_pd_proc_wavelength              1.493814
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     38
_refine_ls_number_reflns         399
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.9049
_cod_data_source_file            ic0514039si20050817_103659.cif
_cod_data_source_block           1_Zr2CuD4
_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_formula_sum        'Cu Zr2 D5'
_cod_database_code               4310033
_pd_proc_ls_prof_cr_factor       4.6799
_pd_proc_ls_prof_cwr_factor      5.6475
_pd_proc_ls_prof_cwr_expected    1.7597
_pd_proc_ls_prof_chi2            10.3000
_pd_proc_ls_prof_echi2           10.3000
Deuterium-Induced Copper Pairing in Zr2CuD~5
Yaroslav E. Filinchuk; Klaus Yvon; Inorganic Chemistry 44 (2005) 8191–8193; doi:10.1021/ic0514039

data_4310034
_publ_section_title
;
Deuterium-Induced Copper Pairing in Zr2CuD~5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8191
_journal_page_last               8193
_journal_paper_doi               10.1021/ic0514039
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cu Zr2'
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2'
_symmetry_space_group_name_H-M   'I 1 1 2/m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                104.301(13)
_cell_formula_units_Z            4
_cell_length_a                   9.3514(12)
_cell_length_b                   8.3628(18)
_cell_length_c                   3.5784(6)
_cell_volume                     271.17(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.025015
_pd_meas_2theta_range_max        45.45000
_pd_meas_2theta_range_min        3.22500
_pd_meas_number_of_points        1690
_pd_proc_2theta_range_inc        0.025015
_pd_proc_2theta_range_max        45.4533
_pd_proc_2theta_range_min        3.2283
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.7185
_pd_proc_ls_prof_wR_expected     2.7847
_pd_proc_ls_prof_wR_factor       5.8341
_pd_proc_wavelength              0.699110
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     26
_refine_ls_number_reflns         223
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.9571
_cod_data_source_file            ic0514039si20050817_103725.cif
_cod_data_source_block           1_Zr2CuD4
_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_database_code               4310034
_pd_proc_ls_prof_cr_factor       8.8071
_pd_proc_ls_prof_cwr_factor      9.5514
_pd_proc_ls_prof_cwr_expected    4.5591
_pd_proc_ls_prof_chi2            4.3892
_pd_proc_ls_prof_echi2           4.3892
Synthesis and Characterization of New Calcium Phenylphosphonates and 4-Carboxyphenylphosphonates
Jan Svoboda; Vítězslav Zima; Ludvík Beneš; Klára Melánová; Milan Vlček; Inorganic Chemistry 44 (2005) 9968–9976; doi:10.1021/ic051606x

data_4310262
_publ_section_title
;
Synthesis and Characterization of New Calcium Phenylphosphonates and
4-Carboxyphenylphosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9968
_journal_page_last               9976
_journal_paper_doi               10.1021/ic051606x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_structural     Ca(HOOCC6H4PO3H)2
_chemical_formula_sum            'C14 Ca O10 P2'
_chemical_formula_weight         1720.694
_chemical_formula_weight_meas    442.270
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_date             05-09-19
_audit_creation_method           'Created with Diamond v2.0'
_audit_update_record             05-09-19
_cell_angle_alpha                90.000
_cell_angle_beta                 128.119(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   49.218(3)
_cell_length_b                   7.7609(4)
_cell_length_c                   5.4452(3)
_cell_volume                     1636.35(17)
_cod_data_source_file            ic051606xsi20050919_080732.cif
_cod_data_source_block           JS88_C2c_0F2
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11
;
_cod_original_cell_volume        1636.3(2)
_cod_original_formula_sum        'C14 P2 O10 Ca'
_cod_database_code               4310262
Polymorphism and piezochromicity in the three-dimensional network-based phosphate RbCuPO~4~
Henry, Paul F.; Kimber, Simon A. J.; Argyriou, Dimitri N.; Acta Crystallographica Section B 66 (2010) 412–421; doi:10.1107/S0108768110020720

data_2104792
_publ_section_title
;
 Polymorphism and piezochromicity in the three-dimensional
 network-based phosphate RbCuPO~4~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              412
_journal_page_last               421
_journal_paper_doi               10.1107/S0108768110020720
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Cu O4 P Rb'
_chemical_formula_weight         243.98
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            12
_cell_length_a                   8.93178(24)
_cell_length_b                   16.1181(4)
_cell_length_c                   8.56656(23)
_cell_measurement_temperature    300
_cell_volume                     1233.27(6)
_pd_block_id
2010-05-20T14:28|RbCuPO4_PolyI_phase1|Paul_F_Henry||
_pd_char_colour                  'sky blue'
_pd_phase_name                   RbCuPO4
_cod_data_source_file            kd5046.cif
_cod_data_source_block           RbCuPO4_PolyI_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_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 (452
times).

'_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 (58 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1233.27(9)
_cod_database_code               2104792
Polymorphism and piezochromicity in the three-dimensional network-based phosphate RbCuPO~4~
Henry, Paul F.; Kimber, Simon A. J.; Argyriou, Dimitri N.; Acta Crystallographica Section B 66 (2010) 412–421; doi:10.1107/S0108768110020720

data_2104793
_publ_section_title
;
 Polymorphism and piezochromicity in the three-dimensional
 network-based phosphate RbCuPO~4~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              412
_journal_page_last               421
_journal_paper_doi               10.1107/S0108768110020720
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Cu O4 P Rb'
_chemical_formula_weight         243.98
_chemical_name_systematic        ' ?'
_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                90.0
_cell_angle_beta                 91.4224(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.60296(25)
_cell_length_b                   9.65930(26)
_cell_length_c                   5.05388(15)
_cell_measurement_temperature    300
_cell_volume                     419.84(2)
_pd_block_id
2010-05-20T14:30|RbCuPO4_PolyII_phase1|Paul_F_Henry||
_pd_char_colour                  'very pale green'
_pd_phase_name                   'RbCuPO4 II'
_cod_data_source_file            kd5046.cif
_cod_data_source_block           RbCuPO4_PolyII_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_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 (442
times).

'_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 (48 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        419.840(25)
_cod_database_code               2104793
Microtwinning hypothesis for a more ordered vaterite model
Armel Le Bail; Salim Ouhenia; Daniel Chateigner; Powder Diffraction 26 (2011) 16–21; doi:10.1154/1.3552994

data_3000000
_publ_section_title
;
 Microtwinning hypothesis for a more ordered vaterite model
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              16
_journal_page_last               21
_journal_paper_doi               10.1154/1.3552994
_journal_volume                  26
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'C Ca O3'
_chemical_name_mineral           Vaterite
_space_group_IT_number           40
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.4721(5)
_cell_length_b                   7.1575(7)
_cell_length_c                   4.1265(4)
_cell_measurement_temperature    293
_cell_volume                     250.23(4)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_database_code_amcsd             0019019
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.657
_pd_meas_2theta_range_inc        0.016711
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        15.00000
_pd_meas_number_of_points        6284
_pd_proc_2theta_range_inc        0.016711
_pd_proc_2theta_range_max        120.0309
_pd_proc_2theta_range_min        15.0309
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     64
_refine_ls_number_reflns         291
_refine_ls_number_restraints     6
_refine_ls_R_I_factor            5.2218
_journal_article_reference       'DOI: 10.1154/1.3552994'
_cod_data_source_file            vat-5.cif
_cod_data_source_block           vaterite
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

 Releasing structure 3000000 into public domain as published material.
;
_cod_database_code               3000000
Highly conducting two-dimensional copper(i) 4-hydroxythiophenolate network
Low, Kam-Hung; Roy, V. A. L.; Chui, Stephen Sin-Yin; Chan, Sharon Lai-Fung; Che, Chi-Ming; Chemical Communications 46 (2010) 7328–; doi:10.1039/c0cc02348e

data_7105651
_publ_section_title
;
 Highly conducting two-dimensional copper(i) 4-hydroxythiophenolate
 network
;
_journal_issue                   39
_journal_name_full               'Chemical Communications'
_journal_page_first              7328
_journal_paper_doi               10.1039/c0cc02348e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C6 H5 Cu O S'
_chemical_formula_weight         188.71
_chemical_name_common            CuMP
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   28.915(1)
_cell_length_b                   5.1255(3)
_cell_length_c                   4.0006(2)
_cell_volume                     592.90(5)
_pd_block_id                     2009-01-06T12:10|CUHT_phase1|Stephen||
_pd_phase_name                   CuMP
_cod_data_source_file            C0CC02348E.TXT
_cod_data_source_block           CUHT_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_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 (28
times).

'_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 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        592.9(1)
_cod_database_code               7105651
Coordination Frameworks Containing the Pyrimidin-4-olate Ligand. Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural Characterization of Nickel and Zinc Derivatives
Elisa Barea; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 43 (2004) 473–481; doi:10.1021/ic0351287

data_4310464
_publ_section_title
;
 Coordination Frameworks Containing the Pyrimidin-4-olate Ligand.
 Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural
 Characterization of Nickel and Zinc Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              473
_journal_page_last               481
_journal_paper_doi               10.1021/ic0351287
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C8 H6 N4 O2 Zn'
_chemical_name_common            Zn(4-pymo)2
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   21.04152(35)
_cell_length_b                   21.04152(35)
_cell_length_c                   11.42935(22)
_cell_volume                     4382.34(13)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_data_source_file            ic0351287si20030929_063921_1.cif
_cod_data_source_block           Zn(pyrimidin-4-olate)2
_cod_original_cell_volume        4382.34(17)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C8 H6 N4 O2 Zn1'
_cod_database_code               4310464
Coordination Frameworks Containing the Pyrimidin-4-olate Ligand. Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural Characterization of Nickel and Zinc Derivatives
Elisa Barea; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 43 (2004) 473–481; doi:10.1021/ic0351287

data_4310465
_publ_section_title
;
 Coordination Frameworks Containing the Pyrimidin-4-olate Ligand.
 Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural
 Characterization of Nickel and Zinc Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              473
_journal_page_last               481
_journal_paper_doi               10.1021/ic0351287
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C8 H14 N4 Ni O6'
_chemical_name_common            Ni(4-pymo)2(H2O)4
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.42758(42)
_cell_length_b                   12.90329(45)
_cell_length_c                   6.75501(19)
_cell_volume                     1170.37(6)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_data_source_file            ic0351287si20030929_063921_2.cif
_cod_data_source_block           Ni(pyrimidine-4-olate)2(H2O)4
_cod_original_cell_volume        1170.373(64)
_cod_original_formula_sum        'C8 H14 Ni1 N4 O6'
_cod_database_code               4310465
Coordination Frameworks Containing the Pyrimidin-4-olate Ligand. Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural Characterization of Nickel and Zinc Derivatives
Elisa Barea; Jorge A. R. Navarro; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Inorganic Chemistry 43 (2004) 473–481; doi:10.1021/ic0351287

data_4310466
_publ_section_title
;
 Coordination Frameworks Containing the Pyrimidin-4-olate Ligand.
 Synthesis, Thermal, Magnetic, and ab Initio XRPD Structural
 Characterization of Nickel and Zinc Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              473
_journal_page_last               481
_journal_paper_doi               10.1021/ic0351287
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C8 H6 N4 Ni O2'
_chemical_name_common            Ni(4-pymo)2
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.51413(69)
_cell_length_b                   6.51413(69)
_cell_length_c                   20.9318(29)
_cell_volume                     888.22(18)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_cod_data_source_file            ic0351287si20030929_063921_3.cif
_cod_data_source_block           Ni(pyrimidin-4-olate)2
_cod_original_cell_volume        888.22(23)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'C8 H6 N4 O2 Ni1'
_cod_database_code               4310466