LMucko/crystallography-open-database huggingface dataset:
X-ray studies on crystalline complexes involving amino acids and peptides. XXVIII. Recurrence of characteristic aggregation and interaction patterns in the crystal structures of <small>DL</small>- and <small>L</small>-lysine formate
Suresh, S.; Vijayan, M.; Acta Crystallographica Section B 51 (1995) 353–358; doi:10.1107/S0108768194013546

data_2101303
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXVIII. Recurrence of characteristic aggregation and
 interaction patterns in the crystal structures of <small>DL</small>-
 and <small>L</small>-lysine formate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              353
_journal_page_last               358
_journal_paper_doi               10.1107/S0108768194013546
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H15 N2 O2 , C H O2'
_chemical_formula_sum            'C7 H16 N2 O4'
_chemical_formula_weight         192.22
_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                 93.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4310(10)
_cell_length_b                   7.5460(10)
_cell_length_c                   12.095(2)
_cell_volume                     494.80(14)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.890
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      1.29(2)
_cod_data_source_file            as0672.cif
_cod_data_source_block           as0672a
_cod_original_cell_volume        494.80(10)
_cod_database_code               2101303
X-ray studies on crystalline complexes involving amino acids and peptides. XXVIII. Recurrence of characteristic aggregation and interaction patterns in the crystal structures of <small>DL</small>- and <small>L</small>-lysine formate
Suresh, S.; Vijayan, M.; Acta Crystallographica Section B 51 (1995) 353–358; doi:10.1107/S0108768194013546

data_2101304
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXVIII. Recurrence of characteristic aggregation and
 interaction patterns in the crystal structures of <small>DL</small>-
 and <small>L</small>-lysine formate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              353
_journal_page_last               358
_journal_paper_doi               10.1107/S0108768194013546
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H15 N2 O2 , C H O2'
_chemical_formula_sum            'C7 H16 N2 O4'
_chemical_formula_weight         192.22
_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                 97.510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.205(2)
_cell_length_b                   11.152(2)
_cell_length_c                   8.4810(10)
_cell_volume                     956.9(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      1.35(2)
_cod_data_source_file            as0672.cif
_cod_data_source_block           as0672b
_cod_original_cell_volume        956.9(2)
_cod_database_code               2101304
Experimental and theoretical determination of electronic properties in <small>L</small>-dopa
Howard, S. T.; Hursthouse, M. B.; Lehmann, C. W.; Poyner, E. A.; Acta Crystallographica Section B 51 (1995) 328–337; doi:10.1107/S0108768194011407

data_2101305
_publ_section_title
;
 Experimental and theoretical determination of electronic properties in
 <small>L</small>-dopa
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               337
_journal_paper_doi               10.1107/S0108768194011407
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C9 H11 N O4'
_chemical_formula_weight         197.19
_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                 97.56(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.619(9)
_cell_length_b                   5.232(2)
_cell_length_c                   6.062(3)
_cell_volume                     428.2(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.12
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      1.515
_exptl_crystal_F_000             208
_cod_data_source_file            cr0467.cif
_cod_data_source_block           cr0467a
_cod_original_cell_volume        428.191
_cod_original_formula_sum        'C9 H11 N1 O4'
_cod_database_code               2101305
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101306
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Al2 O4 Pb'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.458
_cell_length_b                   9.234
_cell_length_c                   5.070
_cell_volume                     395.973
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484a
_cod_original_formula_sum        'Al2 O4 Pb1'
_cod_database_code               2101306
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101307
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Ga2 O4 Pb'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.575
_cell_length_b                   9.424
_cell_length_c                   5.220
_cell_volume                     421.832
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484b
_cod_original_formula_sum        'Ga2 O4 Pb1'
_cod_database_code               2101307
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101308
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C45 H86 Br10 In4 N4 Ni6 O11'
_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                90.0
_cell_angle_beta                 107.96
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.869
_cell_length_b                   13.198
_cell_length_c                   26.775
_cell_volume                     7687.577
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484c
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-07
;
_cod_original_cell_volume        7687.45
_cod_database_code               2101308
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101309
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'H9.5 K2.5 O26 Pt W6'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                89.99
_cell_angle_beta                 101.36
_cell_angle_gamma                89.99
_cell_formula_units_Z            4
_cell_length_a                   11.427
_cell_length_b                   19.832
_cell_length_c                   13.674
_cell_volume                     3038.096
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484d
_cod_original_formula_sum        'H9.5 K2.5 O26 Pt1 W6'
_cod_database_code               2101309
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101310
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H24 Cu1 N2 O7,2(H2 O)'
_chemical_formula_sum            'C14 H26 Cu N2 O9'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41n 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2170(10)
_cell_length_b                   7.2170(10)
_cell_length_c                   34.553(7)
_cell_volume                     1799.7(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484e
_cod_original_cell_volume        1800
_cod_original_formula_sum        'C14 H26 Cu1 N2 O9'
_cod_database_code               2101310
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101311
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H16 Co1 N4 O4,N O3'
_chemical_formula_sum            'C6 H16 Co N5 O7'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.717
_cell_length_b                   12.206
_cell_length_c                   7.717
_cell_volume                     1197.861
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484f
_cod_original_formula_sum        'C6 H16 Co1 N5 O7'
_cod_database_code               2101311
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101312
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C6 H10 Cl2 N3 Ni O14'
_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_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                   25.735(6)
_cell_length_b                   11.124(3)
_cell_length_c                   11.461(3)
_cell_volume                     3281.0(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484g
_cod_original_cell_volume        3281
_cod_original_formula_sum        'C6 H10 Cl2 N3 Ni1 O14'
_cod_database_code               2101312
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101313
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Ba2 H24 O28 P8 Pt2'
_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                 90.758(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5452(8)
_cell_length_b                   19.459(2)
_cell_length_c                   7.6611(8)
_cell_volume                     1422.8(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484h
_cod_original_cell_volume        1422.8
_cod_database_code               2101313
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101314
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Ba3 P4 Sn2'
_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                 112.80(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.886(4)
_cell_length_b                   19.278(8)
_cell_length_c                   7.869(4)
_cell_volume                     1102.8(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484i
_cod_database_code               2101314
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101315
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C14 H13 Cu1 N3 O10,6H2 O1'
_chemical_formula_sum            'C14 H25 Cu N3 O16'
_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                102.640(10)
_cell_angle_beta                 107.400(10)
_cell_angle_gamma                83.680(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5930(10)
_cell_length_b                   12.4540(10)
_cell_length_c                   7.9230(10)
_cell_volume                     972.12(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484j
_cod_original_formula_sum        'C14 H25 Cu1 N3 O16'
_cod_database_code               2101315
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101316
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cs6 O36 W11'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.261
_cell_length_b                   7.261
_cell_length_c                   110.58
_cell_volume                     5048.939
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484k
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_database_code               2101316
More space-group changes
Marsh, R. E.; Bernal, I.; Acta Crystallographica Section B 51 (1995) 300–307; doi:10.1107/S0108768194011857

data_2101317
_publ_section_title
;
 More space-group changes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              300
_journal_page_last               307
_journal_paper_doi               10.1107/S0108768194011857
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cs6 O36 W11'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 cr {rhombohedral axes}'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   37.097
_cell_length_b                   37.097
_cell_length_c                   37.097
_cell_volume                     51052.424
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0484.cif
_cod_data_source_block           cr0484ka
_cod_database_code               2101317
Structure of potassium sulfate at temperatures from 296 K down to 15 K
Ojima, K.; Nishihata, Y.; Sawada, A.; Acta Crystallographica, Section B: Structural Science 51 (1995) 287–293; doi:10.1107/S0108768194013327

data_2101318
_publ_section_title
;
 Structure of potassium sulfate at temperatures from 296 K down to 15 K
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              287
_journal_page_last               293
_journal_paper_doi               10.1107/S0108768194013327
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '(K 1+)2, O4 S 2- '
_chemical_formula_structural     'K2 (S O4)'
_chemical_formula_sum            'K2 O4 S'
_chemical_formula_weight         158
_chemical_name_systematic        'Dipotassium sulfate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7704(3)
_cell_length_b                   10.0712(9)
_cell_length_c                   7.4776(4)
_cell_measurement_temperature    296
_cell_volume                     434.56(5)
_diffrn_ambient_temperature      296
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    2.49
_exptl_crystal_density_diffrn    2.66
_refine_ls_number_parameters     41
_refine_ls_number_reflns         1429
_refine_ls_R_factor_all          0.036
_cod_data_source_file            oh0048.cif
_cod_depositor_comments
;
 Adding anisotropic parameter values, measurement temperature, the R factor
 and additional information after consulting the original publication.

 Antanas Vaitkus,
 2018-08-13

 Correcting the summary chemical formula and moiety chemical formula.
 Adding the structural chemical formula and the systematic chemical name.

 Antanas Vaitkus,
 2018-08-13

 Updating space group information.

 Antanas Vaitkus,
 2018-08-13
;
_cod_original_sg_symbol_Hall     'P 2n -2a'
_cod_original_formula_sum        'K2 O3 S1'
_cod_database_code               2101318