LMucko/crystallography-open-database huggingface dataset:
Terephthalate salts: salts of monopositive cations
Kaduk, James A.; Acta Crystallographica Section B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_2102063
_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 H16 N2 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                   4.0053(5)
_cell_length_b                   11.814(2)
_cell_length_c                   20.186(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.540629
_refine_ls_goodness_of_fit_all   2.71
_refine_ls_number_parameters     38
_refine_ls_number_restraints     10
_refine_ls_shift/esd_max         .11
_refine_ls_shift/esd_mean        .02
_reflns_number_observed          423
_cod_data_source_file            bk0069.cif
_cod_database_code               2102063
Terephthalate salts: salts of monopositive cations
Kaduk, James A.; Acta Crystallographica Section B 56 (2000) 474–485; doi:10.1107/S0108768199014718

data_2102067
_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 Li2 O4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 93.1555(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.35918(5)
_cell_length_b                   5.13212(3)
_cell_length_c                   8.48489(5)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.149681
_refine_ls_goodness_of_fit_all   1.42
_refine_ls_number_parameters     44
_refine_ls_number_restraints     8
_refine_ls_shift/esd_max         .07
_refine_ls_shift/esd_mean        .01
_reflns_number_observed          214
_cod_data_source_file            bk0069.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102067
The tetragonal phase of Na~0.5~Bi~0.5~TiO~3~ – a new variant of the perovskite structure
Jones, G. O.; Thomas, P. A.; Acta Crystallographica Section B 56 (2000) 426–430; doi:10.1107/S0108768100001166

data_2102068
_publ_section_title
;
 The tetragonal phase of Na~0.5~Bi~0.5~TiO~3~ -- a new variant of the
 perovskite structure
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              426
_journal_page_last               430
_journal_paper_doi               10.1107/S0108768100001166
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'Bi0.5 Na0.5 O3 Ti'
_chemical_formula_weight         211.88
_chemical_name_systematic        'sodium bismuth titanate'
_space_group_IT_number           100
_space_group_name_Hall           'P 4 -2ab'
_space_group_name_H-M_alt        'P 4 b m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.51910(10)
_cell_length_b                   5.51910(10)
_cell_length_c                   3.9085(5)
_cell_volume                     119.055(5)
_diffrn_ambient_temperature      698
_diffrn_radiation_wavelength     1.595
_exptl_crystal_density_diffrn    5.91
_refine_ls_goodness_of_fit_all   .069
_refine_ls_number_parameters     39
_cod_data_source_file            bm0024.cif
_cod_original_formula_sum        'Bi0.5 Na0.5 O3 Ti1'
_cod_database_code               2102068
Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate
Pichon-Pesme, Virginie; Lachekar, Hassane; Souhassou, Mohamed; Lecomte, Claude; Acta Crystallographica Section B 56 (2000) 728–737; doi:10.1107/S0108768100004390

data_2102088
_publ_section_title
;
 Electron density and electrostatic properties of two peptide
 molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid
 dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              728
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768100004390
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H17 N3 O5,H2 O'
_chemical_formula_sum            'C13 H19 N3 O6'
_chemical_formula_weight         313
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.984(2)
_cell_length_b                   9.535(3)
_cell_length_c                   18.352(5)
_cell_volume                     1397.1(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_exptl_crystal_density_diffrn    1.49
_cod_data_source_file            bs0010.cif
_cod_data_source_block           YGG
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion of
  real atom types with wrong types 'Oh', 'Hn', 'Ho' and 'Hw'.

  Andrius Merkys
  2013-10-15
;
_cod_original_cell_volume        1397.1(6)
_cod_database_code               2102088
Electron density and electrostatic properties of two peptide molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid dihydrate
Pichon-Pesme, Virginie; Lachekar, Hassane; Souhassou, Mohamed; Lecomte, Claude; Acta Crystallographica Section B 56 (2000) 728–737; doi:10.1107/S0108768100004390

data_2102089
_publ_section_title
;
 Electron density and electrostatic properties of two peptide
 molecules: tyrosyl-glycyl-glycine monohydrate and glycyl-aspartic acid
 dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              728
_journal_page_last               737
_journal_paper_doi               10.1107/S0108768100004390
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C6 H10 N2 O5,2(H2 O)'
_chemical_formula_sum            'C6 H14 N2 O7'
_chemical_formula_weight         212
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6590(10)
_cell_length_b                   9.6720(10)
_cell_length_c                   10.7390(10)
_cell_volume                     1003.26(17)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_exptl_crystal_density_diffrn    1.40
_cod_data_source_file            bs0010.cif
_cod_data_source_block           GD
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30
;
_cod_original_cell_volume        1003.3(4)
_cod_database_code               2102089
Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy
Gualtieri, A. F.; Acta Crystallographica Section B 56 (2000) 584–593; doi:10.1107/S0108768100002032

data_2102099
_publ_section_title
;
 Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron
 powder diffraction and IR spectroscopy
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1107/S0108768100002032
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'Al1.5 H4.76 N1.19 Na0.13 Si2.50 O8,2.32(H2 O)'
_chemical_formula_sum            'Al1.5 H9.4 N1.19 Na0.13 O10.32 Si2.5'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 125.123(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            5
_cell_length_a                   10.0507(5)
_cell_length_b                   14.2016(8)
_cell_length_c                   8.7281(8)
_cell_volume                     1018.97(14)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           'x-ray synchrotron'
_diffrn_radiation_wavelength     1.00473
_refine_ls_goodness_of_fit_all   6.14
_refine_ls_number_parameters     28
_refine_ls_number_restraints     38
_cod_data_source_file            na0099.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Al1.5 H9.4 N1.19 Na0.13 O10.32 Si2.50'
_cod_database_code               2102099
Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy
Gualtieri, A. F.; Acta Crystallographica Section B 56 (2000) 584–593; doi:10.1107/S0108768100002032

data_2102100
_publ_section_title
;
 Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron
 powder diffraction and IR spectroscopy
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1107/S0108768100002032
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'Al1.21 H4.04 N1.01 Na0.10 Si2.99 O8,2.37(H2 O)'
_chemical_formula_sum            'Al1.2 H8.8 N Na0.1 O10.4 Si3'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 125.024(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.0122(8)
_cell_length_b                   14.1943(12)
_cell_length_c                   8.7284(17)
_cell_volume                     1015.8(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           'x-ray synchrotron'
_diffrn_radiation_wavelength     1.00473
_refine_ls_goodness_of_fit_all   11.34
_refine_ls_number_parameters     25
_refine_ls_number_restraints     54
_cod_data_source_file            na0099.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Al1.2 H8.8 N1 Na0.1 O10.4 Si3'
_cod_database_code               2102100
Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron powder diffraction and IR spectroscopy
Gualtieri, A. F.; Acta Crystallographica Section B 56 (2000) 584–593; doi:10.1107/S0108768100002032

data_2102101
_publ_section_title
;
 Study of NH~4~^+^ in the zeolite phillipsite by combined synchrotron
 powder diffraction and IR spectroscopy
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1107/S0108768100002032
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety
'Al0.96 H3.40 N0.85 Na0.10 Si3.04 O8,2.32(H2 O)'
_chemical_formula_sum            'Al0.96 H8 N0.85 Na0.1 O10.3 Si3'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 124.990(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            3
_cell_length_a                   9.9596(3)
_cell_length_b                   14.2015(4)
_cell_length_c                   8.7051(5)
_cell_volume                     1008.71(8)
_computing_structure_refinement  GSAS
_diffrn_radiation_type           'x-ray synchrotron'
_diffrn_radiation_wavelength     1.00473
_refine_ls_goodness_of_fit_all   2.68
_refine_ls_number_parameters     28
_refine_ls_number_restraints     37
_cod_data_source_file            na0099.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_original_formula_sum        'Al0.96 H8.0 N0.85 Na0.1 O10.3 Si3.0'
_cod_database_code               2102101
Structural phase transitions of HfV~2~ at low temperatures
Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing; Acta Crystallographica Section B 56 (2000) 601–606; doi:10.1107/S0108768100003633

data_2102112
_publ_section_title
;
 Structural phase transitions of HfV~2~ at low temperatures
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              601
_journal_page_last               606
_journal_paper_doi               10.1107/S0108768100003633
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   5.20713(5)
_cell_length_b                   5.20713
_cell_length_c                   7.40141(12)
_cell_volume                     200.683(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     .7508
_refine_ls_goodness_of_fit_all   3.69
_refine_ls_number_parameters     11
_refine_ls_shift/esd_max         .05
_refine_ls_shift/esd_mean        .02
_reflns_number_observed          0
_cod_data_source_file            os0043.cif
_cod_data_source_block           108K
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2102112
Structural phase transitions of HfV~2~ at low temperatures
Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing; Acta Crystallographica Section B 56 (2000) 601–606; doi:10.1107/S0108768100003633

data_2102113
_publ_section_title
;
 Structural phase transitions of HfV~2~ at low temperatures
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              601
_journal_page_last               606
_journal_paper_doi               10.1107/S0108768100003633
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   5.19096(8)
_cell_length_b                   5.21235(9)
_cell_length_c                   7.41751(10)
_cell_volume                     200.696(5)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     .7508
_refine_ls_goodness_of_fit_all   4.24
_refine_ls_number_parameters     14
_refine_ls_shift/esd_max         2.32
_refine_ls_shift/esd_mean        .24
_reflns_number_observed          0
_cod_data_source_file            os0043.cif
_cod_data_source_block           IMMA_90K_publ
_cod_database_code               2102113
Structural phase transitions of HfV~2~ at low temperatures
Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing; Acta Crystallographica Section B 56 (2000) 601–606; doi:10.1107/S0108768100003633

data_2102114
_publ_section_title
;
 Structural phase transitions of HfV~2~ at low temperatures
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              601
_journal_page_last               606
_journal_paper_doi               10.1107/S0108768100003633
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   5.17349(10)
_cell_length_b                   5.22109(12)
_cell_length_c                   7.43197(15)
_cell_volume                     200.747(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     .7508
_refine_ls_goodness_of_fit_all   4.06
_refine_ls_number_parameters     14
_refine_ls_shift/esd_max         .77
_refine_ls_shift/esd_mean        .17
_reflns_number_observed          0
_cod_data_source_file            os0043.cif
_cod_data_source_block           20K
_cod_database_code               2102114
Structural phase transitions of HfV~2~ at low temperatures
Zhao, Yusheng; Chu, Fuming; Von Dreele, Robert B.; Zhu, Qing; Acta Crystallographica Section B 56 (2000) 601–606; doi:10.1107/S0108768100003633

data_2102115
_publ_section_title
;
 Structural phase transitions of HfV~2~ at low temperatures
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              601
_journal_page_last               606
_journal_paper_doi               10.1107/S0108768100003633
_journal_volume                  56
_journal_year                    2000
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   7.37515(3)
_cell_length_b                   7.375154
_cell_length_c                   7.375154
_cell_volume                     401.1558(16)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     .7508
_refine_ls_goodness_of_fit_all   3.66
_refine_ls_number_parameters     9
_refine_ls_shift/esd_max         .20
_refine_ls_shift/esd_mean        .03
_reflns_number_observed          0
_cod_data_source_file            os0043.cif
_cod_data_source_block           125K
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2102115
<i>Ab initio</i> structure determination and Rietveld refinement of a high-temperature phase of zirconium hydrogen phosphate and a new polymorph of zirconium pyrophosphate from <i>in situ</i> temperature-resolved powder diffraction data
Krogh Andersen, Anne Marie; Norby, Poul; Acta Crystallographica Section B 56 (2000) 618–625; doi:10.1107/S0108768100003645

data_2102117
_publ_section_title
;
 <i>Ab initio</i> structure determination and Rietveld refinement of a
 high-temperature phase of zirconium hydrogen phosphate and a new
 polymorph of zirconium pyrophosphate from <i>in situ</i>
 temperature-resolved powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              618
_journal_page_last               625
_journal_paper_doi               10.1107/S0108768100003645
_journal_volume                  56
_journal_year                    2000
_chemical_formula_structural     Zr(HPO~4~)~2~
_chemical_formula_sum            'H2 O8 P2 Zr'
_chemical_formula_weight         283.18
_chemical_name_common            'Zirconium Hydrogen Phosphate'
_chemical_name_systematic        'Zirconium Bis(hydrogenortophosphate)'
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.1935(2)
_cell_length_b                   7.7090(2)
_cell_length_c                   5.40800(10)
_cell_measurement_temperature    598
_cell_volume                     341.59(2)
_computing_structure_refinement  GSAS
_diffrn_measurement_device_type  'NSLS beamline X7B, BNL'
_diffrn_radiation_source         'X-ray synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     .9336
_diffrn_reflns_number            304
_exptl_absorpt_coefficient_mu    1.04
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.74
_exptl_crystal_density_method    'not measured'
_refine_ls_goodness_of_fit_all   2.34
_refine_ls_hydrogen_treatment    udef
_refine_ls_number_parameters     57
_refine_ls_number_reflns         304
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_number_gt                304
_reflns_number_total             304
_cod_data_source_file            os0045.cif
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