LMucko/crystallography-open-database huggingface dataset:
Structure and twinning of RbLiCrO~4~ crystals
Makarova, I. P.; Verin, I. A.; Aleksandrov, K. S.; Acta Crystallographica Section B 49 (1993) 19–28; doi:10.1107/S0108768192006141

data_2100907
_publ_section_title
;
 Structure and twinning of RbLiCrO~4~ crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              19
_journal_page_last               28
_journal_paper_doi               10.1107/S0108768192006141
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cr Li O4 Rb'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.4710(10)
_cell_length_b                   5.4710(10)
_cell_length_c                   9.140(4)
_cell_volume                     236.92(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            sh0006.cif
_cod_data_source_block           sh0006f
_cod_original_cell_volume        236.95
_cod_original_formula_sum        'Cr1 Li1 O4 Rb1'
_cod_database_code               2100907
A study of two polymorphic modifications of (<i>S</i>)-1-phenylethylammonium (<i>S</i>)-mandelate and the structural features of diastereomeric mandelate salts
Larsen, S.; de Diego, H. L.; Acta Crystallographica Section B 49 (1993) 303–309; doi:10.1107/S0108768192007377

data_2100908
_publ_section_title
;
 A study of two polymorphic modifications of
 (<i>S</i>)-1-phenylethylammonium (<i>S</i>)-mandelate and the
 structural features of diastereomeric mandelate salts
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              303
_journal_page_last               309
_journal_paper_doi               10.1107/S0108768192007377
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H12 N1,C8 H7 O3'
_chemical_formula_sum            'C16 H19 N O3'
_chemical_formula_weight         273.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.322(4)
_cell_length_b                   6.801(2)
_cell_length_c                   12.885(3)
_cell_volume                     728.9(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.660
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             292
_cod_data_source_file            ab0285.cif
_cod_data_source_block           ab0285a
_cod_original_cell_volume        728.9(8)
_cod_original_formula_sum        'C16 H19 N1 O3'
_cod_database_code               2100908
Optical resolution through diastereomeric salt formation: the crystal structures of cinchoninium (<i>R</i>)-mandelate and cinchoninium (<i>S</i>)-mandelate at low temperature
Larsen, S.; de Diego, H. L.; Kozma, D.; Acta Crystallographica Section B 49 (1993) 310–316; doi:10.1107/S0108768192008371

data_2100909
_publ_section_title
;
 Optical resolution through diastereomeric salt formation: the crystal
 structures of cinchoninium (<i>R</i>)-mandelate and cinchoninium
 (<i>S</i>)-mandelate at low temperature
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              310
_journal_page_last               316
_journal_paper_doi               10.1107/S0108768192008371
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C19 H23 N2 O1,C8 H7 O3'
_chemical_formula_sum            'C27 H30 N2 O4'
_chemical_formula_weight         446.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.068(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2478(10)
_cell_length_b                   7.0880(6)
_cell_length_c                   14.684(2)
_cell_volume                     1156.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.657
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             476
_cod_data_source_file            ab0286.cif
_cod_data_source_block           ab0286a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        1156.0(4)
_cod_database_code               2100909
Optical resolution through diastereomeric salt formation: the crystal structures of cinchoninium (<i>R</i>)-mandelate and cinchoninium (<i>S</i>)-mandelate at low temperature
Larsen, S.; de Diego, H. L.; Kozma, D.; Acta Crystallographica Section B 49 (1993) 310–316; doi:10.1107/S0108768192008371

data_2100910
_publ_section_title
;
 Optical resolution through diastereomeric salt formation: the crystal
 structures of cinchoninium (<i>R</i>)-mandelate and cinchoninium
 (<i>S</i>)-mandelate at low temperature
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              310
_journal_page_last               316
_journal_paper_doi               10.1107/S0108768192008371
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C19 H23 N2 O1,C8 H7 O3'
_chemical_formula_sum            'C27 H30 N2 O4'
_chemical_formula_weight         446.55
_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            8
_cell_length_a                   12.078(4)
_cell_length_b                   17.423(2)
_cell_length_c                   22.136(4)
_cell_volume                     4658.2(18)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.652
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1904
_cod_data_source_file            ab0286.cif
_cod_data_source_block           ab0286b
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-18
;
_cod_original_cell_volume        4658(3)
_cod_database_code               2100910
The experimental electron density in monoclinic cobalt sulfate hexahydrate, CoSO~4~.6D~2~O, at 25 K
Kellersohn, T.; Delaplane, R. G.; Olovsson, I.; McIntyre, G. J.; Acta Crystallographica Section B 49 (1993) 179–192; doi:10.1107/S0108768192008991

data_2100911
_publ_section_title
;
 The experimental electron density in monoclinic cobalt sulfate
 hexahydrate, CoSO~4~.6D~2~O, at 25 K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              179
_journal_page_last               192
_journal_paper_doi               10.1107/S0108768192008991
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'Co O4 S,6(D2 O)'
_chemical_formula_sum            'Co D12 O10 S'
_chemical_formula_weight         275.15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.96(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.006(5)
_cell_length_b                   7.252(4)
_cell_length_c                   24.122(12)
_cell_volume                     1729.0(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.990
_exptl_crystal_density_diffrn    2.03
_exptl_crystal_F_000             1080
_cod_data_source_file            ab0287.cif
_cod_data_source_block           ab0287a
_cod_original_cell_volume        1729.0
_cod_database_code               2100911
Structure and conformation of the muscarinic agonists 3-(3-amino-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]octane and 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxaldehyde oxime and related tertiary amine, quaternary ammonium and sulfonium analogues
Kooijman, H.; Kanters, J. A.; Kroon, J.; Kelder, J.; Acta Crystallographica Section B 49 (1993) 356–366; doi:10.1107/S0108768192008383

data_2100912
_publ_section_title
;
 Structure and conformation of the muscarinic agonists
 3-(3-amino-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]octane and
 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxaldehyde oxime and related
 tertiary amine, quaternary ammonium and sulfonium analogues
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               366
_journal_paper_doi               10.1107/S0108768192008383
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H14 N4 O'
_chemical_formula_weight         194.24
_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'
_cell_angle_alpha                105.520(10)
_cell_angle_beta                 93.880(10)
_cell_angle_gamma                91.790(10)
_cell_formula_units_Z            2
_cell_length_a                   6.6070(10)
_cell_length_b                   8.2157(8)
_cell_length_c                   9.2870(10)
_cell_volume                     483.98(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_F_000             208
_cod_data_source_file            ab0288.cif
_cod_data_source_block           ab0288_structure_1_of_2
_cod_original_cell_volume        484.00(10)
_cod_database_code               2100912
Structure and conformation of the muscarinic agonists 3-(3-amino-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]octane and 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxaldehyde oxime and related tertiary amine, quaternary ammonium and sulfonium analogues
Kooijman, H.; Kanters, J. A.; Kroon, J.; Kelder, J.; Acta Crystallographica Section B 49 (1993) 356–366; doi:10.1107/S0108768192008383

data_2100913
_publ_section_title
;
 Structure and conformation of the muscarinic agonists
 3-(3-amino-1,2,4-oxadiazol-5-yl)-1-azabicyclo[2.2.2]octane and
 1,2,5,6-tetrahydro-1-methyl-3-pyridinecarboxaldehyde oxime and related
 tertiary amine, quaternary ammonium and sulfonium analogues
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              356
_journal_page_last               366
_journal_paper_doi               10.1107/S0108768192008383
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H13 N2 O1,Cl'
_chemical_formula_sum            'C7 H13 Cl N2 O'
_chemical_formula_weight         176.64
_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'
_cell_angle_alpha                89.72(3)
_cell_angle_beta                 87.78(4)
_cell_angle_gamma                75.69(4)
_cell_formula_units_Z            2
_cell_length_a                   6.843(3)
_cell_length_b                   6.997(3)
_cell_length_c                   9.837(4)
_cell_volume                     456.0(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.37
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             188
_cod_data_source_file            ab0288.cif
_cod_data_source_block           ab0288_structure_2_of_2
_cod_original_formula_sum        'C7 H13 Cl N2 O1'
_cod_database_code               2100913
X-ray studies on crystalline complexes involving amino acids and peptides. XXV. Structures of <small>DL</small>-proline hemisuccinic acid and glycyl-<small>L</small>-histidinium semisuccinate monohydrate and a comparative study of amino-acid and peptide complexes of succinic acid
Prasad, G. S.; Vijayan, M.; Acta Crystallographica Section B 49 (1993) 348–356; doi:10.1107/S0108768192008504

data_2100914
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXV. Structures of <small>DL</small>-proline hemisuccinic
 acid and glycyl-<small>L</small>-histidinium semisuccinate monohydrate
 and a comparative study of amino-acid and peptide complexes of
 succinic acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              348
_journal_page_last               356
_journal_paper_doi               10.1107/S0108768192008504
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C5 H9 N1 O2,0.5(C4 H6 O4)'
_chemical_formula_sum            'C7 H12 N O4'
_chemical_formula_weight         174.2
_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
_cell_angle_beta                 119.60(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2540(10)
_cell_length_b                   17.4800(10)
_cell_length_c                   10.2300(10)
_cell_volume                     816.9(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.948
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      1.41(4)
_exptl_crystal_F_000             372
_cod_data_source_file            al0543.cif
_cod_data_source_block           al0543a
_cod_original_formula_sum        'C7 H12 N1 O4'
_cod_database_code               2100914
X-ray studies on crystalline complexes involving amino acids and peptides. XXV. Structures of <small>DL</small>-proline hemisuccinic acid and glycyl-<small>L</small>-histidinium semisuccinate monohydrate and a comparative study of amino-acid and peptide complexes of succinic acid
Prasad, G. S.; Vijayan, M.; Acta Crystallographica Section B 49 (1993) 348–356; doi:10.1107/S0108768192008504

data_2100915
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXV. Structures of <small>DL</small>-proline hemisuccinic
 acid and glycyl-<small>L</small>-histidinium semisuccinate monohydrate
 and a comparative study of amino-acid and peptide complexes of
 succinic acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              348
_journal_page_last               356
_journal_paper_doi               10.1107/S0108768192008504
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C8 H13 N4 O3 1+,C4 H5 O4 1-,H2 O1'
_chemical_formula_sum            'C12 H20 N4 O8'
_chemical_formula_weight         348.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.58
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.8640(10)
_cell_length_b                   17.071(2)
_cell_length_c                   9.3970(10)
_cell_volume                     780.2(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.034
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_density_meas      1.450(10)
_exptl_crystal_F_000             368
_cod_data_source_file            al0543.cif
_cod_data_source_block           al0543b
_cod_database_code               2100915
Multipole analysis of the electron density in triphylite, LiFePO~4~, using X-ray diffraction data
Streltsov, V. A.; Belokoneva, E. L.; Tsirelson, V. G.; Hansen, N. K.; Acta Crystallographica Section B 49 (1993) 147–153; doi:10.1107/S0108768192004701

data_2100916
_publ_section_title
;
 Multipole analysis of the electron density in triphylite, LiFePO~4~,
 using X-ray diffraction data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              147
_journal_page_last               153
_journal_paper_doi               10.1107/S0108768192004701
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Fe Li O4 P'
_chemical_formula_weight         157.76
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.332(4)
_cell_length_b                   6.010(5)
_cell_length_c                   4.692(2)
_cell_volume                     291.40(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.6
_exptl_crystal_density_diffrn    3.6
_exptl_crystal_F_000             608
_cod_data_source_file            as0589.cif
_cod_original_formula_sum        'Fe1 Li1 O4 P1'
_cod_database_code               2100916
Crystalline-state racemization of a chiral cyanoethyl group connected by a hydrogen bond
Takenaka, Y.; Ohashi, Y.; Tamura, T.; Uchida, A.; Sasada, Y.; Ohgo, Y.; Baba, S.; Acta Crystallographica Section B 49 (1993) 272–277; doi:10.1107/S0108768192007948

data_2100917
_publ_section_title
;
 Crystalline-state racemization of a chiral cyanoethyl group connected
 by a hydrogen bond
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               277
_journal_paper_doi               10.1107/S0108768192007948
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H27 Co1 N6 O4,H2 O1'
_chemical_formula_sum            'C15 H29 Co N6 O5'
_chemical_formula_weight         432.4
_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                   12.883(2)
_cell_length_b                   13.355(2)
_cell_length_c                   11.706(3)
_cell_volume                     2014.0(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.832
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      1.42
_exptl_crystal_F_000             912
_cod_data_source_file            as0610.cif
_cod_data_source_block           as0610a
_cod_original_cell_volume        2014.1(7)
_cod_original_formula_sum        'C15 H29 Co1 N6 O5'
_cod_database_code               2100917
Crystalline-state racemization of a chiral cyanoethyl group connected by a hydrogen bond
Takenaka, Y.; Ohashi, Y.; Tamura, T.; Uchida, A.; Sasada, Y.; Ohgo, Y.; Baba, S.; Acta Crystallographica Section B 49 (1993) 272–277; doi:10.1107/S0108768192007948

data_2100918
_publ_section_title
;
 Crystalline-state racemization of a chiral cyanoethyl group connected
 by a hydrogen bond
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              272
_journal_page_last               277
_journal_paper_doi               10.1107/S0108768192007948
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H27 Co1 N6 O4,H2 O1'
_chemical_formula_sum            'C15 H29 Co N6 O5'
_chemical_formula_weight         432.4
_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                   13.177(2)
_cell_length_b                   13.120(2)
_cell_length_c                   11.694(2)
_cell_volume                     2021.7(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_F_000             912
_cod_data_source_file            as0610.cif
_cod_data_source_block           as0610b
_cod_original_cell_volume        2021.6(5)
_cod_original_formula_sum        'C15 H29 Co1 N6 O5'
_cod_database_code               2100918
Crystal structure of [(C~2~H~5~)~3~NCH~3~]Cu~3~Cl~7~: a new structural variant of the CuCl~2~ structure
Weise, S.; Willett, R. D.; Acta Crystallographica Section B 49 (1993) 283–289; doi:10.1107/S0108768192009224

data_2100919
_publ_section_title
;
 Crystal structure of [(C~2~H~5~)~3~NCH~3~]Cu~3~Cl~7~: a new structural
 variant of the CuCl~2~ structure
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              283
_journal_page_last               289
_journal_paper_doi               10.1107/S0108768192009224
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H18 N,Cl7 Cu3'
_chemical_formula_sum            'C7 H18 Cl7 Cu3 N'
_chemical_formula_weight         555.0
_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'
_cell_angle_alpha                65.71(3)
_cell_angle_beta                 86.86(3)
_cell_angle_gamma                73.28(3)
_cell_formula_units_Z            2
_cell_length_a                   7.917(5)
_cell_length_b                   11.131(7)
_cell_length_c                   11.664(7)
_cell_volume                     894.9(10)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.56
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_F_000             546
_cod_data_source_file            cd0089.cif
_cod_data_source_block           cd0089a
_cod_original_cell_volume        894.8(9)
_cod_database_code               2100919