LMucko/crystallography-open-database huggingface dataset:
Structural studies on DNA-binding drugs: crystal structure and molecular dynamics studies of triazoloacridinones
Arjunan, P.; Arora, S. K.; Chalody, W.; Acta Crystallographica Section B 49 (1993) 96–101; doi:10.1107/S0108768192006517

data_2100892
_publ_section_title
;
 Structural studies on DNA-binding drugs: crystal structure and
 molecular dynamics studies of triazoloacridinones
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              96
_journal_page_last               101
_journal_paper_doi               10.1107/S0108768192006517
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H17 N5 O2'
_chemical_formula_weight         323.4
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.823(2)
_cell_length_b                   5.7900(10)
_cell_length_c                   16.856(2)
_cell_volume                     1526.9(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.75
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             680
_cod_data_source_file            hh0624.cif
_cod_data_source_block           hh0624b
_cod_original_cell_volume        1526.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100892
Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane
Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.; Acta Crystallographica Section B 49 (1993) 116–123; doi:10.1107/S0108768192007328

data_2100893
_publ_section_title
;
 Structures of <i>meso</i>- and (+-)-1,2-dinitro-1,2-diphenylethane and
 2,3-dinitro-2,3-diphenylbutane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              116
_journal_page_last               123
_journal_paper_doi               10.1107/S0108768192007328
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H12 N2 O4'
_chemical_formula_weight         272.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.51(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.597(3)
_cell_length_b                   8.185(4)
_cell_length_c                   14.389(6)
_cell_volume                     659.2(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             284
_cod_data_source_file            hl1009.cif
_cod_data_source_block           hl1009a
_cod_database_code               2100893
Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane
Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.; Acta Crystallographica Section B 49 (1993) 116–123; doi:10.1107/S0108768192007328

data_2100894
_publ_section_title
;
 Structures of <i>meso</i>- and (+-)-1,2-dinitro-1,2-diphenylethane and
 2,3-dinitro-2,3-diphenylbutane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              116
_journal_page_last               123
_journal_paper_doi               10.1107/S0108768192007328
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H12 N2 O4'
_chemical_formula_weight         272.3
_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                 119.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.260(5)
_cell_length_b                   9.888(3)
_cell_length_c                   17.660(4)
_cell_volume                     2778.0(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             1136
_cod_data_source_file            hl1009.cif
_cod_data_source_block           hl1009b
_cod_original_cell_volume        2778.2(13)
_cod_database_code               2100894
Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane
Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.; Acta Crystallographica Section B 49 (1993) 116–123; doi:10.1107/S0108768192007328

data_2100895
_publ_section_title
;
 Structures of <i>meso</i>- and (+-)-1,2-dinitro-1,2-diphenylethane and
 2,3-dinitro-2,3-diphenylbutane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              116
_journal_page_last               123
_journal_paper_doi               10.1107/S0108768192007328
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H16 N2 O4'
_chemical_formula_weight         300.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.763(2)
_cell_length_b                   18.406(3)
_cell_length_c                   10.240(2)
_cell_volume                     1463.1(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             632
_cod_data_source_file            hl1009.cif
_cod_data_source_block           hl1009c
_cod_original_cell_volume        1463.2(5)
_cod_database_code               2100895
Structures of <i>meso</i>- and (±)-1,2-dinitro-1,2-diphenylethane and 2,3-dinitro-2,3-diphenylbutane
Koh, L.-L.; Lam, Y.; Sim, K. Y.; Huang, H. H.; Acta Crystallographica Section B 49 (1993) 116–123; doi:10.1107/S0108768192007328

data_2100896
_publ_section_title
;
 Structures of <i>meso</i>- and (+-)-1,2-dinitro-1,2-diphenylethane and
 2,3-dinitro-2,3-diphenylbutane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              116
_journal_page_last               123
_journal_paper_doi               10.1107/S0108768192007328
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H16 N2 O4'
_chemical_formula_weight         300.3
_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                 129.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.928(5)
_cell_length_b                   8.713(2)
_cell_length_c                   12.366(4)
_cell_volume                     1498.2(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.097
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             632
_cod_data_source_file            hl1009.cif
_cod_data_source_block           hl1009d
_cod_original_cell_volume        1498.2(7)
_cod_database_code               2100896
Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals
Makarova, I. P.; Acta Crystallographica Section B 49 (1993) 11–18; doi:10.1107/S010876819200613X

data_2100897
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO~4~ and
 NH~4~HSeO~4~ single crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S010876819200613X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H O4 Rb Se'
_chemical_formula_weight         229
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'B 2'
_space_group_name_H-M_alt        'B 1 1 2'
_symmetry_space_group_name_Hall  'B 2'
_symmetry_space_group_name_H-M   'B 1 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                102.76(3)
_cell_formula_units_Z            6
_cell_length_a                   19.962(9)
_cell_length_b                   4.634(2)
_cell_length_c                   7.611(3)
_cell_volume                     686.7(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             624
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005a
_cod_original_cell_volume        686.7(4)
_cod_original_formula_sum        'H1 O4 Rb1 Se1'
_cod_database_code               2100897
Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals
Makarova, I. P.; Acta Crystallographica Section B 49 (1993) 11–18; doi:10.1107/S010876819200613X

data_2100898
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO~4~ and
 NH~4~HSeO~4~ single crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S010876819200613X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H O4 Rb Se'
_chemical_formula_weight         229
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                89.35(3)
_cell_angle_beta                 110.84(3)
_cell_angle_gamma                102.13(3)
_cell_formula_units_Z            3
_cell_length_a                   10.622(4)
_cell_length_b                   4.6220(10)
_cell_length_c                   7.575(3)
_cell_volume                     339.0(2)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             312
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005b
_cod_original_formula_sum        'H1 O4 Rb1 Se1'
_cod_database_code               2100898
Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals
Makarova, I. P.; Acta Crystallographica Section B 49 (1993) 11–18; doi:10.1107/S010876819200613X

data_2100899
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO~4~ and
 NH~4~HSeO~4~ single crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S010876819200613X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H O4 Rb Se'
_chemical_formula_weight         229
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'B 1'
_space_group_name_H-M_alt        'B 1'
_cell_angle_alpha                90.64(3)
_cell_angle_beta                 90.04(3)
_cell_angle_gamma                102.75(3)
_cell_formula_units_Z            6
_cell_length_a                   19.852(8)
_cell_length_b                   4.6220(10)
_cell_length_c                   7.575(3)
_cell_volume                     677.9(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             624
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005c
_cod_depositor_comments
;
 Corrected the value of the '_space_group_symop_operation_xyz' data item
 by changing it from 'x,y,z,' to 'x,y,z'.

 Antanas Vaitkus,
 2019-04-04

 Updating the space group information and adding coordinates of the
 'Rb(22_2)', 'Se(22_2)', 'O(11_2)', 'O(22_2)', 'O(33_2)', 'O(44_2)',
 'O(55_2)', 'O(66_2)' and 'H(22_2)' atoms after consulting the original
 publication. The added atoms are necessary to correctly describe the
 structure in the 'B 1' setting.

 Antanas Vaitkus,
 2018-07-20
;
_cod_original_formula_sum        'H1 O4 Rb1 Se1'
_cod_database_code               2100899
Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals
Makarova, I. P.; Acta Crystallographica Section B 49 (1993) 11–18; doi:10.1107/S010876819200613X

data_2100900
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO~4~ and
 NH~4~HSeO~4~ single crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S010876819200613X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H5 N O4 Se'
_chemical_formula_weight         161.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'B 2'
_space_group_name_H-M_alt        'B 1 1 2'
_symmetry_space_group_name_Hall  'B 2'
_symmetry_space_group_name_H-M   'B 1 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                102.59(5)
_cell_formula_units_Z            6
_cell_length_a                   19.863(13)
_cell_length_b                   4.620(3)
_cell_length_c                   7.593(7)
_cell_volume                     680.0(9)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             468
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005d
_cod_original_cell_volume        680.1(9)
_cod_original_formula_sum        'H5 N1 O4 Se1'
_cod_database_code               2100900
Thermal vibrations of atoms and phase transition in RbHSeO~4~ and NH~4~HSeO~4~ single crystals
Makarova, I. P.; Acta Crystallographica Section B 49 (1993) 11–18; doi:10.1107/S010876819200613X

data_2100901
_publ_section_title
;
 Thermal vibrations of atoms and phase transition in RbHSeO~4~ and
 NH~4~HSeO~4~ single crystals
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S010876819200613X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H5 N O4 Se'
_chemical_formula_weight         161.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'B 2'
_space_group_name_H-M_alt        'B 1 1 2'
_symmetry_space_group_name_Hall  'B 2'
_symmetry_space_group_name_H-M   'B 1 1 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                102.59(3)
_cell_formula_units_Z            6
_cell_length_a                   19.754(8)
_cell_length_b                   4.6070(10)
_cell_length_c                   7.550(2)
_cell_volume                     670.6(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.1674
_exptl_crystal_F_000             468
_cod_data_source_file            sh0005.cif
_cod_data_source_block           sh0005e
_cod_original_cell_volume        670.5(4)
_cod_original_formula_sum        'H5 N1 O4 Se1'
_cod_database_code               2100901
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_2100902
_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           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.4021(9)
_cell_length_b                   5.4021(9)
_cell_length_c                   9.1750(10)
_cell_volume                     231.88(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            sh0006.cif
_cod_data_source_block           sh0006a
_cod_original_cell_volume        231.89
_cod_original_formula_sum        'Cr1 Li1 O4 Rb1'
_cod_database_code               2100902
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_2100903
_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           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.4230(10)
_cell_length_b                   5.4230(10)
_cell_length_c                   9.1610(10)
_cell_volume                     233.32(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            sh0006.cif
_cod_data_source_block           sh0006b
_cod_original_cell_volume        233.32
_cod_original_formula_sum        'Cr1 Li1 O4 Rb1'
_cod_database_code               2100903
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_2100904
_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           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.4380(10)
_cell_length_b                   5.4380(10)
_cell_length_c                   9.160(2)
_cell_volume                     234.59(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            sh0006.cif
_cod_data_source_block           sh0006c
_cod_original_cell_volume        234.64
_cod_original_formula_sum        'Cr1 Li1 O4 Rb1'
_cod_database_code               2100904
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_2100905
_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           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   5.4530(10)
_cell_length_b                   5.4530(10)
_cell_length_c                   9.1510(10)
_cell_volume                     235.65(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            sh0006.cif
_cod_data_source_block           sh0006d
_cod_original_cell_volume        235.68
_cod_original_formula_sum        'Cr1 Li1 O4 Rb1'
_cod_database_code               2100905
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_2100906
_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                   5.4630(10)
_cell_length_b                   5.4630(10)
_cell_length_c                   9.147(2)
_cell_volume                     236.41(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            sh0006.cif
_cod_data_source_block           sh0006e
_cod_original_cell_volume        236.39
_cod_original_formula_sum        'Cr1 Li1 O4 Rb1'
_cod_database_code               2100906