LMucko/crystallography-open-database huggingface dataset:
Structure of Inosinium Tetrabromoaurate(III) Dihydrate
Juan M. Salas; Miguel Quirós; M. Purificación Sánchez; André L. Beauchamp; Acta Crystallographica, Section C 45 (1989) 1874–1877; doi:10.1107/S0108270189003586

data_2018854
_publ_section_title
;
 Structure of Inosinium Tetrabromoaurate(III) Dihydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1874
_journal_page_last               1877
_journal_paper_doi               10.1107/S0108270189003586
_journal_volume                  45
_journal_year                    1989
_chemical_formula_moiety
;
C10 H13 N4 O5 1+, Au1 Br4 1-,2(H2 O1)
;
_chemical_formula_sum            'C10 H17 Au Br4 N4 O7'
_chemical_name_systematic
;
Inosinium tetrabromo-gold(iii) dihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                98.96(2)
_cell_angle_beta                 108.02(2)
_cell_angle_gamma                94.56(2)
_cell_formula_units_Z            1
_cell_length_a                   7.430(1)
_cell_length_b                   8.272(2)
_cell_length_c                   8.768(3)
_cell_volume                     501.5(2)
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    2.721
_refine_ls_R_factor_gt           0.045
_cod_data_source_file            aubrino.cif
_cod_data_source_block           aubrinosina
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-02-09
;
_cod_original_cell_volume        501.505
_cod_original_formula_sum        'C10 H17 Au1 Br4 N4 O7'
_cod_database_code               2018854
A New Type of Divalent Metal Nucleosidate Complexes: Crystal Structure of trans-Tetraaquobis(xanthosinato)zinc(II) Dihydrate
Miguel Quirós; Juan M. Salas; M. Purificación Sánchez; Juan R. Alabart; René Faure; Inorganic Chemistry 30 (1991) 2916–2921; doi:10.1021/ic00014a018

data_4331394
_publ_section_title
;
 A New Type of Divalent Metal Nucleosidate Complexes: Crystal Structure of
 trans-Tetraaquobis(xanthosinato)zinc(II) Dihydrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2916
_journal_page_last               2921
_journal_paper_doi               10.1021/ic00014a018
_journal_volume                  30
_journal_year                    1991
_chemical_formula_moiety
;
C20 H30 N8 O16 Zn1,2(H2 O1)
;
_chemical_formula_sum            'C20 H34 N8 O18 Zn'
_chemical_name_systematic
;
trans-Tetra-aqua-bis(xanthosinato-N)-zinc(ii) dihydrate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                81.52(1)
_cell_angle_beta                 84.67(1)
_cell_angle_gamma                82.73(1)
_cell_formula_units_Z            1
_cell_length_a                   8.065(1)
_cell_length_b                   8.502(1)
_cell_length_c                   11.066(1)
_cell_volume                     742.32(15)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.66
_refine_ls_R_factor_gt           0.056
_cod_data_source_file            znxs.cif
_cod_data_source_block           znxs
_cod_original_cell_volume        742.318
_cod_original_formula_sum        'C20 H34 N8 O18 Zn1'
_cod_database_code               4331394
Complejos de Mercurio(II) con Nucleósidos de Purina: Estructura Cristalina del Complejo Catena-(μ-bromo)bromo Guanosina Mercurio(II)
Miguel Quirós; Juan M. Salas; M. Purificación Sánchez; René Faure; Anales de Química 86 (1990) 518–523; doi:

data_1509259
_publ_section_title
;
 Complejos de Mercurio(II) con Nucle\'osidos de Purina: Estructura
 Cristalina del Complejo Catena-(\m-bromo)bromo Guanosina Mercurio(II)
;
_journal_name_full               'Anales de Qu\'imica'
_journal_page_first              518
_journal_page_last               523
_journal_volume                  86
_journal_year                    1990
_chemical_formula_moiety
;
(C10 H13 Br2 Hg N5 O5)n
;
_chemical_formula_sum            'C10 H13 Br2 Hg N5 O5'
_chemical_name_systematic
;
catena-\m-Bromo-(bromo-(guanosine-N~7~) mercury(ii))
;
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.416(2)
_cell_length_b                   21.060(2)
_cell_length_c                   6.571(2)
_cell_volume                     1579.8(6)
_exptl_crystal_density_diffrn    2.71
_refine_ls_R_factor_gt           0.088
_cod_data_source_file            HgGsCl.cif
_cod_data_source_block           Hg_anales
_cod_database_code               1509259
Platinum Group Metal - Ketoxime Complexes: Crystal Structure of Hydrogen fac-Tris(dimethylviolurato)ruthenate(II) Heptahydrate
M. Angustias Romero; Juan M. Salas; Michel Simard; Miguel Quirós; André L. Beauchamp; Polyhedron 9 (1990) 2733–2739; doi:10.1016/S0277-5387(00)86804-7

data_1509260
_publ_section_title
;
 Platinum Group Metal - Ketoxime Complexes: Crystal Structure of Hydrogen
 fac-Tris(dimethylviolurato)ruthenate(II) Heptahydrate
;
_journal_name_full               Polyhedron
_journal_page_first              2733
_journal_page_last               2739
_journal_paper_doi               10.1016/S0277-5387(00)86804-7
_journal_volume                  9
_journal_year                    1990
_chemical_formula_moiety
;
C18 H18 N9 O12 Ru1 1-,H3 O1 1+,6(H2 O1)
;
_chemical_formula_sum            'C18 H33 N9 O19 Ru'
_chemical_name_systematic
;
Oxonium fac-tris(N,N'-dimethyl-violurato-N,O)-ruthenium(ii) hexahydrate
;
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      165
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_audit_creation_date             1991-08-13
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   14.007(8)
_cell_length_b                   14.007(8)
_cell_length_c                   18.333(8)
_cell_volume                     3115(3)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.664
_refine_ls_R_factor_gt           0.036
_cod_data_source_file            mq90_1.cif
_cod_data_source_block           ruviol
_cod_original_cell_volume        3114.974
_cod_original_formula_sum        'C18 H33 N9 O19 Ru1'
_cod_database_code               1509260
Thermal Behavior and Crystal Structure of Dichloro[6-amino-1,3-dimethyl-5-(2-chlorophenylazo)uracilato]gold(III)
Enrique Colacio; José Ruiz; J. de Dios López-González; Juan M. Salas; Marc J. Olivier; Miguel Quirós; André L. Beauchamp; Inorganica Chimica Acta 171 (1990) 151–156; doi:10.1016/S0020-1693(00)80425-9

data_1509261
_publ_section_title
;
 Thermal Behavior and Crystal Structure of
 Dichloro[6-amino-1,3-dimethyl-5-(2-chlorophenylazo)uracilato]gold(III)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              151
_journal_page_last               156
_journal_paper_doi               10.1016/S0020-1693(00)80425-9
_journal_volume                  171
_journal_year                    1990
_chemical_formula_moiety
;
C12 H11 Au1 Cl3 N5 O2
;
_chemical_formula_sum            'C12 H11 Au Cl3 N5 O2'
_chemical_name_systematic
;
Dichloro-(6-amino-1,3-dimethyl-5-(2-chlorophenylazo)uracilato-N,N')-gold(iii)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1991-07-10
_cell_angle_alpha                90
_cell_angle_beta                 121.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.896(6)
_cell_length_b                   12.331(5)
_cell_length_c                   13.501(4)
_cell_volume                     1689.3(13)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.203
_refine_ls_R_factor_gt           0.038
_cod_data_source_file            mq90_2.cif
_cod_data_source_block           audiazo
_cod_original_cell_volume        1689.338
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H11 Au1 Cl3 N5 O2'
_cod_database_code               1509261
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310032
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_space_group_ssg_name            R-3(00\g)0
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.443650(11)
_cell_length_b                   10.443650(11)
_cell_length_c                   6.343562(8)
_cell_measurement_temperature    70
_cell_modulation_dimension       1
_cell_volume                     599.1954(12)
_computing_cell_refinement       'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_data_collection       'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_data_reduction
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_molecular_graphics    'Diamond 3 (Brandenburg, 1999)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      70
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    2.155
_exptl_crystal_density_diffrn    5.1249
_exptl_crystal_F_000             873
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.939
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47540
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        37.199
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function
'Manual background combined with 10 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1637
_pd_proc_ls_prof_wR_expected     0.1265
_pd_proc_ls_prof_wR_factor       0.2392
_refine_ls_number_constraints    0
_refine_ls_number_parameters     56
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.2628
_refine_ls_shift/su_mean         0.1760
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            pz5097.cif
_cod_data_source_block           II
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2310032
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310033
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_space_group_ssg_name            R3(00\g)t
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.443658(10)
_cell_length_b                   10.443658(10)
_cell_length_c                   6.343562(7)
_cell_measurement_temperature    70
_cell_modulation_dimension       1
_cell_volume                     599.1963(10)
_computing_cell_refinement       'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_data_collection       'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_data_reduction
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_molecular_graphics    'Diamond 3 (Brandenburg, 1999)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      70
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    2.155
_exptl_crystal_density_diffrn    5.1249
_exptl_crystal_F_000             873
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.939
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47540
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        37.199
_pd_proc_2theta_range_min        2.001
_pd_proc_ls_background_function
'Manual background combined with 10 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1508
_pd_proc_ls_prof_wR_expected     0.1265
_pd_proc_ls_prof_wR_factor       0.2322
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.5289
_refine_ls_shift/su_mean         0.0422
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            pz5097.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2310033
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310034
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         576.6
_space_group_ssg_name            R31(00\g)ts
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.4372(11)
_cell_length_b                   10.4372(11)
_cell_length_c                   6.3414(9)
_cell_measurement_temperature    60
_cell_modulation_dimension       1
_cell_volume                     598.25(12)
_diffrn_ambient_temperature      60
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.41835
_exptl_absorpt_coefficient_mu    0.126
_exptl_crystal_density_diffrn    9.5988
_exptl_crystal_F_000             873
_pd_meas_2theta_range_max        154.462
_pd_meas_2theta_range_min        1.154
_pd_meas_number_of_points        1534
_pd_proc_2theta_range_max        139.99
_pd_proc_2theta_range_min        10.049
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.0073
_pd_proc_ls_prof_wR_expected     0.0065
_pd_proc_ls_prof_wR_factor       0.0104
_refine_ls_number_constraints    5
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0442
_refine_ls_shift/su_mean         0.0034
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            pz5097.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'Ca1 Mn6 Mn1 O12'
_cod_database_code               2310034
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310035
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Cu0.113 Mn6.887 O12'
_chemical_formula_weight         617.6
_space_group_ssg_name            R31(00\g)ts
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.4312(13)
_cell_length_b                   10.4312(13)
_cell_length_c                   6.3417(9)
_cell_measurement_temperature    60
_cell_modulation_dimension       1
_cell_volume                     597.59(14)
_diffrn_ambient_temperature      60
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.41835
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    10.2936
_exptl_crystal_F_000             874
_pd_meas_2theta_range_max        154.463
_pd_meas_2theta_range_min        1.155
_pd_meas_number_of_points        1534
_pd_proc_2theta_range_max        139.991
_pd_proc_2theta_range_min        10.05
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Gaussian
_pd_proc_ls_prof_R_factor        0.0279
_pd_proc_ls_prof_wR_expected     0.0069
_pd_proc_ls_prof_wR_factor       0.0391
_refine_ls_number_constraints    5
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0416
_refine_ls_shift/su_mean         0.0123
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            pz5097.cif
_cod_data_source_block           V
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'Ca1 Cu0.113 Mn5.887 Mn1 O12'
_cod_database_code               2310035
Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~ with low Cu-doping
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Petříček, V.; Acta Crystallographica Section B 68 (2012) 240–249; doi:10.1107/S0108768112008038

data_2310036
_publ_section_title
;
 Helical screw type magnetic structure of the multiferroic CaMn~7~O~12~
 with low Cu-doping
;
_journal_coeditor_code           pz5097
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               249
_journal_paper_doi               10.1107/S0108768112008038
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         671.6
_space_group_ssg_name            R31(00\g)ts
_symmetry_cell_setting           trigonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.4452(2)
_cell_length_b                   10.4452(2)
_cell_length_c                   6.3453(2)
_cell_measurement_temperature    60
_cell_modulation_dimension       1
_cell_volume                     599.54(2)
_diffrn_ambient_temperature      60
_diffrn_measurement_device_type  D2B
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59493
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_density_diffrn    11.1573
_exptl_crystal_F_000             873
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        159.850
_pd_meas_2theta_range_min        3.200
_pd_meas_number_of_points        3134
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        159.85
_pd_proc_2theta_range_min        5.05
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0511
_pd_proc_ls_prof_wR_expected     0.0458
_pd_proc_ls_prof_wR_factor       0.0692
_refine_ls_number_constraints    5
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0276
_refine_ls_shift/su_mean         0.0049
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            pz5097.cif
_cod_data_source_block           III
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_formula_sum        'Ca1 Mn6 Mn1 O12'
_cod_database_code               2310036