LMucko/crystallography-open-database huggingface dataset:
Synthesis, crystal structure, and magnetic order of the layered iron oxycarbonate Sr4Fe2O6CO3
Yamaura, K.; Huang, Q.; Lynn, J. W.; Erwin, R. W.; Cava, R. J.; Journal of Solid State Chemistry 152 (2000) 374–380; doi:10.1006/jssc.2000.8665

data_6000105
_publ_section_title
;
 Synthesis, crystal structure, and magnetic order of the layered iron
 oxycarbonate Sr4Fe2O6CO3
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              374
_journal_page_last               380
_journal_paper_doi               10.1006/jssc.2000.8665
_journal_volume                  152
_journal_year                    2000
_chemical_formula_sum            'C Fe2 O9 Sr4'
_space_group_name_H-M_alt        'I 4/m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.8891
_cell_length_b                   3.8891
_cell_length_c                   27.9818
_cell_volume                     423.22
_cod_database_code               6000105
Annealing study on (Tl1-xHgx)(2)Sr2Ca2Cu3Oy and determination of its crystal structure by X-ray powder diffractometry
Kandyel, E.; Wu, X. J.; Tajima, S.; Journal of Physics and Chemistry of Solids 61 (2000) 1379–1388; doi:10.1016/S0022-3697(00)00021-4

data_6000106
_publ_section_title
;
 Annealing study on (Tl1-xHgx)(2)Sr2Ca2Cu3Oy and determination of its
 crystal structure by X-ray powder diffractometry
;
_journal_name_full               'Journal of Physics and Chemistry of Solids'
_journal_page_first              1379
_journal_page_last               1388
_journal_paper_doi               10.1016/S0022-3697(00)00021-4
_journal_volume                  61
_journal_year                    2000
_chemical_formula_sum            'Ca1.85 Cu3.22 O10 Sr2 Tl1.93'
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   3.8130(5)
_cell_length_b                   3.8130(5)
_cell_length_c                   34.7230(4)
_cell_volume                     504.84
_refine_ls_R_factor_all          0.0340
_refine_ls_wR_factor_all         0.0453
_cod_database_code               6000106
Anhydrous sulfates of rare earth elements: Syntheses and crystal structures of Y-2(SO4)(3) and Sc-2(SO4)(3)
Wickleder, M. S.; Zeitschrift Fur Anorganische Und Allgemeine Chemie 626 (2000) 1468–1472; doi:10.1002/(SICI)1521-3749(200006)626:6<1468::AID-ZAAC1468>3.0.CO;2-M

data_6000107
_publ_section_title
;
 Anhydrous sulfates of rare earth elements: Syntheses and crystal
 structures of Y-2(SO4)(3) and Sc-2(SO4)(3)
;
_journal_name_full
'Zeitschrift Fur Anorganische Und Allgemeine Chemie'
_journal_page_first              1468
_journal_page_last               1472
_journal_paper_doi
10.1002/(SICI)1521-3749(200006)626:6<1468::AID-ZAAC1468>3.0.CO;2-M
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'O12 S3 Y2'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7397(13)
_cell_length_b                   9.1676(9)
_cell_length_c                   9.2608(7)
_cell_volume                     1081.59
_cod_depositor_comments
;
 Adding atom coordinates after consulting the original publication.
 Updating space group information and adding the symmetry operation list.
 Adding the _cell_formula_units_Z data item. Adding the
 _atom_site_U_iso_or_equiv data item.

 Antanas Vaitkus,
 2017-11-19
;
_cod_database_code               6000107
Anhydrous sulfates of rare earth elements: Syntheses and crystal structures of Y-2(SO4)(3) and Sc-2(SO4)(3)
Wickleder, M. S.; Zeitschrift Fur Anorganische Und Allgemeine Chemie 626 (2000) 1468–1472; doi:10.1002/(SICI)1521-3749(200006)626:6<1468::AID-ZAAC1468>3.0.CO;2-M

data_6000108
_publ_section_title
;
 Anhydrous sulfates of rare earth elements: Syntheses and crystal
 structures of Y-2(SO4)(3) and Sc-2(SO4)(3)
;
_journal_name_full
'Zeitschrift Fur Anorganische Und Allgemeine Chemie'
_journal_page_first              1468
_journal_page_last               1472
_journal_paper_doi
10.1002/(SICI)1521-3749(200006)626:6<1468::AID-ZAAC1468>3.0.CO;2-M
_journal_volume                  626
_journal_year                    2000
_chemical_formula_sum            'O12 S3 Sc2'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.7071(13)
_cell_length_b                   8.7071(13)
_cell_length_c                   22.470(4)
_cell_volume                     1703.49
_cod_depositor_comments
;
 Correcting the _cell_angle_gamma data item value by changing it from '90.000'
 to '120' and adding atom coordinates after consulting the original publication.
 Updating space group information and adding the symmetry operation list.
 Adding the _cell_formula_units_Z data item. Adding the
 _atom_site_U_iso_or_equiv data item.

 Antanas Vaitkus,
 2017-11-19
;
_cod_database_code               6000108
Investigation of mixed divalent cation phosphates: synthesis and X-ray powder structure determination of CdBa2(P2O7)(HPO4)
Ben Taher, L.; Smiri, L.; Laligant, Y.; Le Bail, A.; Solid State Sciences 2 (2000) 285–292; doi:10.1016/S1293-2558(00)00126-6

data_6000109
_publ_section_title
;
 Investigation of mixed divalent cation phosphates: synthesis and X-ray
 powder structure determination of CdBa2(P2O7)(HPO4)
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              285
_journal_page_last               292
_journal_paper_doi               10.1016/S1293-2558(00)00126-6
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'Ba2 Cd H O11 P3'
_chemical_formula_weight         656.988
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_Hall           'I -2y'
_space_group_name_H-M_alt        'I 1 m 1'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.091(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   11.9022(1)
_cell_length_b                   5.5530(1)
_cell_length_c                   7.3401(1)
_cell_volume                     485.13
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    85.13
_exptl_crystal_density_diffrn    4.49
_exptl_crystal_F_000             586
_pd_proc_ls_prof_R_factor        0.069
_pd_proc_ls_prof_wR_expected     0.028
_pd_proc_ls_prof_wR_factor       0.084
_refine_ls_number_parameters     52
_refine_ls_number_reflns         458
_refine_ls_R_I_factor            0.037
_cod_depositor_comments
;
Structure determination by powder diffractometry (SDPD)
;
_cod_database_code               6000109
Determination of the crystal structure of CuSnTi by full profile Rietveld analysis
Weitzer, F.; Perring, L.; Shibayanagi, T.; Naka, M.; Schuster, J. C.; Powder Diffraction 15 (2000) 91–93; doi:10.1017/S0885715600010897

data_6000110
_publ_section_title
;
 Determination of the crystal structure of CuSnTi by full profile Rietveld
 analysis
;
_journal_name_full               'Powder Diffraction'
_journal_page_first              91
_journal_page_last               93
_journal_paper_doi               10.1017/S0885715600010897
_journal_volume                  15
_journal_year                    2000
_chemical_formula_sum            'Cu Sn Ti'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   4.3955
_cell_length_b                   4.3955
_cell_length_c                   6.0150
_cell_volume                     100.65
_cod_database_code               6000110
The crystal structures of Ba2R2/3V2O8 (R = La, Nd) and Sr2La2/3V2O8; palmierite derivatives
Skakle, J. M. S.; Coats, A. M.; Marr, J.; Journal of Materials Science 35 (2000) 3251–3256; doi:10.1023/A:1004815120209

data_6000111
_publ_section_title
;
 The crystal structures of Ba2R2/3V2O8 (R = La, Nd) and Sr2La2/3V2O8;
 palmierite derivatives
;
_journal_name_full               'Journal of Materials Science'
_journal_page_first              3251
_journal_page_last               3256
_journal_paper_doi               10.1023/A:1004815120209
_journal_volume                  35
_journal_year                    2000
_chemical_formula_sum            'Ba2 La0.66 O8 V2'
_space_group_name_H-M_alt        'R -3 m'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_length_a                   5.7527
_cell_length_b                   5.7527
_cell_length_c                   21.0473
_cell_volume                     603.22
_cod_database_code               6000111
Structural and Sr2+ ion exchange studies of gallosilicate TsG-1
Lee, Y. J.; Kim, S. J.; Schoonen, M. A. A.; Parise, J. B.; Chemistry of Materials 12 (2000) 1597–1603; doi:10.1021/cm990789g

data_6000112
_publ_section_title
;
 Structural and Sr2+ ion exchange studies of gallosilicate TsG-1
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1597
_journal_page_last               1603
_journal_paper_doi               10.1021/cm990789g
_journal_volume                  12
_journal_year                    2000
_chemical_formula_sum            'Ga10 H38 O83 Si22 Sr5'
_space_group_name_H-M_alt        'P n m a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   8.6826
_cell_length_b                   13.8828
_cell_length_c                   16.2484
_cell_volume                     1958.56
_cod_database_code               6000112
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_6000113
_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_publication_material  ?
_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_coef       ?
_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_R_factor_all          ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_duplicate_entry             2102057
_cod_database_code               6000113
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_6000114
_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
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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_publication_material  ?
_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_coef       ?
_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_R_factor_all          ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_duplicate_entry             2102058
_cod_database_code               6000114
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_6000115
_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_publication_material  ?
_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_coef       ?
_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_R_factor_all          ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_duplicate_entry             2102059
_cod_database_code               6000115
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_6000116
_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_publication_material  ?
_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_coef       ?
_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_R_factor_all          ?
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_duplicate_entry             2102060
_cod_database_code               6000116