LMucko/crystallography-open-database huggingface dataset:
High-pressure transformations of NbO~2~F
Carlson, Stefan; Larsson, Ann-Kristin; Rohrer, Franziska E.; Acta Crystallographica Section B 56 (2000) 189–196; doi:10.1107/S0108768199015311

data_2102012
_publ_section_title
;
 High-pressure transformations of NbO~2~F
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              189
_journal_page_last               196
_journal_paper_doi               10.1107/S0108768199015311
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'F Nb O2'
_chemical_formula_weight         143.9
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   4.8232(3)
_cell_length_b                   4.8232(3)
_cell_length_c                   13.7125(18)
_cell_volume                     276.26(4)
_diffrn_radiation_wavelength     .3738
_cod_data_source_file            ad0088.cif
_cod_data_source_block           10.5
_cod_original_cell_volume        276.26(2)
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        'F1 Nb1 O2'
_cod_database_code               2102012
Structure of the defect perovskite Ce~1/3~NbO~3~: a redetermination by electron and neutron powder diffraction
Bridges, C.; Greedan, J. E.; Barbier, J.; Acta Crystallographica Section B 56 (2000) 183–188; doi:10.1107/S0108768199012951

data_2102017
_publ_section_title
;
 Structure of the defect perovskite Ce~1/3~NbO~3~: a redetermination by
 electron and neutron powder diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              183
_journal_page_last               188
_journal_paper_doi               10.1107/S0108768199012951
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Ce0.33333 Nb O3'
_chemical_formula_moiety         'Ce0.33333 Nb O3'
_chemical_formula_structural     'Ce0.33333 Nb O3'
_chemical_formula_sum            'Ce0.33333 Nb O3'
_chemical_formula_weight         187.61
_chemical_name_systematic
;
cerium niobium oxide
;
_space_group_IT_number           10
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2940(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.5267(3)
_cell_length_b                   7.8824(2)
_cell_length_c                   5.5245(3)
_cell_measurement_temperature    298
_cell_volume                     240.664(19)
_computing_cell_refinement       GSAS
_computing_data_reduction        GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  SEPD
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_exptl_absorpt_coefficient_mu    .137(2)
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; Debye-Scherrer absorption correction provided in the GSAS
powder refinement package (useful for TOF data).
Reference: Hewat (1979) A35, 248.
NOTE: This value is REFINED (not calculated based upon
composition)
;
_exptl_crystal_density_diffrn    5.173
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.60
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     60
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         0
_cod_data_source_file            br0090.cif
_cod_data_source_block           cenb_data
_cod_original_cell_volume        240.67(2)
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_database_code               2102017
Metastable β-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies
Kutzke, Hartmut; Klapper, Helmut; Hammond, Robert B.; Roberts, Kevin J.; Acta Crystallographica, Section B: Structural Science 56 (2000) 486–496; doi:10.1107/S0108768100000355

data_2102055
_publ_section_title
;
 Metastable \b-phase of benzophenone: independent structure determinations
 via X-ray powder diffraction and single crystal studies
;
_journal_coeditor_code           AN0561
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1107/S0108768100000355
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H10 O1'
_chemical_formula_sum            'C13 H10 O'
_chemical_formula_weight         182.22
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.911(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.2219(11)
_cell_length_b                   8.1468(3)
_cell_length_c                   16.3340(7)
_cell_measurement_temperature    295(2)
_cell_volume                     1988.35(19)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.218
_refine_ls_goodness_of_fit_all   2.94
_refine_ls_number_parameters     23
_cod_data_source_file            an0561.cif
_cod_data_source_block           MSBENZ2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-01

 Adding the measurement temperature after consulting the original publication.
 The term "room temperature" was interpreted as 295(2).

 Antanas Vaitkus,
 2017-08-01
;
_cod_original_cell_volume        1988.35(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C13 H10 O1'
_cod_database_code               2102055
Metastable β-phase of benzophenone: independent structure determinations via X-ray powder diffraction and single crystal studies
Kutzke, Hartmut; Klapper, Helmut; Hammond, Robert B.; Roberts, Kevin J.; Acta Crystallographica, Section B: Structural Science 56 (2000) 486–496; doi:10.1107/S0108768100000355

data_2102056
_publ_section_title
;
 Metastable \b-phase of benzophenone: independent structure determinations
 via X-ray powder diffraction and single crystal studies
;
_journal_coeditor_code           AN0561
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              486
_journal_page_last               496
_journal_paper_doi               10.1107/S0108768100000355
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H10 O1'
_chemical_formula_sum            'C13 H10 O'
_chemical_formula_weight         182.22
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.82(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.200(4)
_cell_length_b                   8.1040(10)
_cell_length_c                   16.248(4)
_cell_measurement_temperature    223
_cell_volume                     1966.2(7)
_diffrn_ambient_temperature      223
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    1.231
_cod_data_source_file            an0561.cif
_cod_depositor_comments
;
 Adding the measurement temperature after consulting the original publication.

 Antanas Vaitkus,
 2017-08-01
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C13 H10 O1'
_cod_database_code               2102056
Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Acta Crystallographica, Section B: Structural Science 56 (2000) 419–425; doi:10.1107/S0108768100000252

data_2102057
_publ_section_title
;
 Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical
 transformation in the solid state
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              419
_journal_page_last               425
_journal_paper_doi               10.1107/S0108768100000252
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'cis-[Pd (N H3)2 Br2]'
_chemical_formula_moiety         'Br2 H6 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 Br2)'
_chemical_formula_sum            'Br2 H6 N2 Pd'
_chemical_formula_weight         300.29
_chemical_name_systematic        'cis-diammine dibromide palladium(II)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'DBW3.2S, Young, et al, 1977'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.3202(7)
_cell_length_b                   12.7223(6)
_cell_length_c                   7.05854(3)
_cell_measurement_temperature    293
_cell_volume                     1196.17(8)
_computing_cell_refinement       'Modified Rietveld program DBWM'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG home program'
_computing_structure_refinement  'Modified Rietveld program DBWM'
_computing_structure_solution    'Patterson & Fourier synth. (home progr.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_process_details   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.60
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            av0024.cif
_cod_database_code               2102057
Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Acta Crystallographica, Section B: Structural Science 56 (2000) 419–425; doi:10.1107/S0108768100000252

data_2102058
_publ_section_title
;
 Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical
 transformation in the solid state
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              419
_journal_page_last               425
_journal_paper_doi               10.1107/S0108768100000252
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'trans-[Pd (N H3)2 Br2]'
_chemical_formula_moiety         'Br2 H6 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 Br2)'
_chemical_formula_sum            'Br2 H6 N2 Pd'
_chemical_formula_weight         300.29
_chemical_name_systematic        'trans-diammine dibromide palladium(II)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'DBW3.2S, Young, et al, 1977'
_cell_angle_alpha                103.221(3)
_cell_angle_beta                 102.514(2)
_cell_angle_gamma                100.386(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7854(3)
_cell_length_b                   7.1057(3)
_cell_length_c                   6.6241(2)
_cell_measurement_temperature    293
_cell_volume                     294.52(2)
_computing_cell_refinement       'Modified Rietveld program DBWM'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG home program'
_computing_structure_refinement  'Modified Rietveld program DBWM'
_computing_structure_solution    'Patterson & Fourier synth. (home progr.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_process_details   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     40
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            av0024.cif
_cod_database_code               2102058
Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Acta Crystallographica, Section B: Structural Science 56 (2000) 419–425; doi:10.1107/S0108768100000252

data_2102059
_publ_section_title
;
 Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical
 transformation in the solid state
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              419
_journal_page_last               425
_journal_paper_doi               10.1107/S0108768100000252
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'beta-trans-[Pd (N H3)2 Br2]'
_chemical_formula_moiety         'Br2 H6 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 Br2)'
_chemical_formula_sum            'Br2 H6 N2 Pd'
_chemical_formula_weight         300.29
_chemical_name_systematic        'beta-trans-diammine dibromide palladium(II)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'DBW3.2S, Young, et al, 1977'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4315(3)
_cell_length_b                   8.4206(3)
_cell_length_c                   8.0916(2)
_cell_measurement_temperature    293
_cell_volume                     574.49(4)
_computing_cell_refinement       'Modified Rietveld program DBWM'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG home program'
_computing_structure_refinement  'Modified Rietveld program DBWM'
_computing_structure_solution    'Patterson & Fourier synth. (home progr.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_process_details   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            av0024.cif
_cod_database_code               2102059
Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Acta Crystallographica, Section B: Structural Science 56 (2000) 419–425; doi:10.1107/S0108768100000252

data_2102060
_publ_section_title
;
 Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical
 transformation in the solid state
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              419
_journal_page_last               425
_journal_paper_doi               10.1107/S0108768100000252
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'cis-[Pd (N H3)2 I2]'
_chemical_formula_moiety         'H6 I2 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 I2)'
_chemical_formula_sum            'H6 I2 N2 Pd'
_chemical_formula_weight         394.29
_chemical_name_systematic        'cis-diammine diiodide palladium(II)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'DBW3.2S, Young, et al, 1977'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.9060(8)
_cell_length_b                   13.5035(8)
_cell_length_c                   7.5050(4)
_cell_measurement_temperature    293
_cell_volume                     1409.29(9)
_computing_cell_refinement       'Modified Rietveld program DBWM'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG home program'
_computing_structure_refinement  'Modified Rietveld program DBWM'
_computing_structure_solution    'Patterson & Fourier synth. (home progr.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_process_details   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            av0024.cif
_cod_database_code               2102060
Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical transformation in the solid state
Kirik, S. D.; Solovyov, L. A.; Blokhin, A. I.; Yakimov, I. S.; Acta Crystallographica, Section B: Structural Science 56 (2000) 419–425; doi:10.1107/S0108768100000252

data_2102061
_publ_section_title
;
 Structures of [Pd(NH~3~)~2~<i>X</i>~2~] and its chemical
 transformation in the solid state
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              419
_journal_page_last               425
_journal_paper_doi               10.1107/S0108768100000252
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'beta-trans-[Pd (N H3)2 I2]'
_chemical_formula_moiety         'H6 I2 N2 Pd'
_chemical_formula_structural     '(Pd (N H3)2 I2)'
_chemical_formula_sum            'H6 I2 N2 Pd'
_chemical_formula_weight         394.29
_chemical_name_systematic        'beta-trans-diammine diiodide palladium(II)'
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'DBW3.2S, Young, et al, 1977'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.8347(5)
_cell_length_b                   8.8410(5)
_cell_length_c                   8.6081(2)
_cell_measurement_temperature    293
_cell_volume                     672.36(5)
_computing_cell_refinement       'Modified Rietveld program DBWM'
_computing_data_collection       'DRON-4 data collection software'
_computing_data_reduction        'XDIG home program'
_computing_structure_refinement  'Modified Rietveld program DBWM'
_computing_structure_solution    'Patterson & Fourier synth. (home progr.)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'DRON-4 powder diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'conventional sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_process_details   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            av0024.cif
_cod_database_code               2102061
Terephthalate salts: salts of monopositive cations
Kaduk, James A.; Acta Crystallographica Section B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_2102062
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               485
_journal_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H4 Na2 O4'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.54807(5)
_cell_length_b                   10.81599(16)
_cell_length_c                   18.9943(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.149681
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_number_parameters     53
_refine_ls_number_restraints     16
_refine_ls_shift/esd_max         .10
_refine_ls_shift/esd_mean        .02
_cod_data_source_file            bk0069.cif
_cod_database_code               2102062