LMucko/crystallography-open-database huggingface dataset:
X-ray studies on anti-tumour triazenes. Structures of 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and 3,3-dimethyl-1-(4-nitrophenyl)triazene
Neidle, S.; Wilman, D. E. V.; Acta Crystallographica Section B 48 (1992) 213–217; doi:10.1107/S0108768191013599

data_2100766
_publ_section_title
;
 X-ray studies on anti-tumour triazenes. Structures of
 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and
 3,3-dimethyl-1-(4-nitrophenyl)triazene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              213
_journal_page_last               217
_journal_paper_doi               10.1107/S0108768191013599
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H12 N4 O2'
_chemical_formula_weight         208
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.933(2)
_cell_length_b                   9.4090(10)
_cell_length_c                   22.865(4)
_cell_volume                     1058.5(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.765
_exptl_crystal_density_diffrn    1.312
_cod_data_source_file            li0113.cif
_cod_data_source_block           li0113a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_cell_volume        1058
_cod_database_code               2100766
X-ray studies on anti-tumour triazenes. Structures of 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and 3,3-dimethyl-1-(4-nitrophenyl)triazene
Neidle, S.; Wilman, D. E. V.; Acta Crystallographica Section B 48 (1992) 213–217; doi:10.1107/S0108768191013599

data_2100767
_publ_section_title
;
 X-ray studies on anti-tumour triazenes. Structures of
 1-(4-carbamoylphenyl)-3,3-dimethyltriazene 1-oxide and
 3,3-dimethyl-1-(4-nitrophenyl)triazene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              213
_journal_page_last               217
_journal_paper_doi               10.1107/S0108768191013599
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C8 H10 N4 O2'
_chemical_formula_weight         194
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                103.290(10)
_cell_angle_beta                 93.080(10)
_cell_angle_gamma                94.610(10)
_cell_formula_units_Z            2
_cell_length_a                   5.9660(10)
_cell_length_b                   7.6810(10)
_cell_length_c                   10.4830(10)
_cell_volume                     464.71(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.831
_exptl_crystal_density_diffrn    1.388
_cod_data_source_file            li0113.cif
_cod_data_source_block           li0113b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        464
_cod_database_code               2100767
Structural analysis of the fourfold phase of betaine calcium chloride dihydrate at 90 K
Ezpeleta, J. M.; Zúñiga, F. J.; Pérez-Mato, J. M.; Paciorek, W. A.; Breczewski, T.; Acta Crystallographica Section B 48 (1992) 261–269; doi:10.1107/S0108768191013472

data_2100768
_publ_section_title
;
 Structural analysis of the fourfold phase of betaine calcium chloride
 dihydrate at 90 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              261
_journal_page_last               269
_journal_paper_doi               10.1107/S0108768191013472
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C5 H11 N1 O2,Ca1 Cl2,2(H2 O1)'
_chemical_formula_sum            'C5 H15 Ca Cl2 N O4'
_chemical_formula_weight         264
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.894(2)
_cell_length_b                   10.0130(10)
_cell_length_c                   43.237(6)
_cell_volume                     4716.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.95
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             2208
_cod_data_source_file            al0497.cif
_cod_original_formula_sum        'C5 H15 Ca1 Cl2 N1 O4'
_cod_database_code               2100768
Structural analysis of the fourfold phase of betaine calcium chloride dihydrate at 90 K
Ezpeleta, J. M.; Zúñiga, F. J.; Pérez-Mato, J. M.; Paciorek, W. A.; Breczewski, T.; Acta Crystallographica Section B 48 (1992) 261–269; doi:10.1107/S0108768191013472

data_2100769
_publ_section_title
;
 Structural analysis of the fourfold phase of betaine calcium chloride
 dihydrate at 90 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              261
_journal_page_last               269
_journal_paper_doi               10.1107/S0108768191013472
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C5 H11 N1 O2,Ca1 Cl2,2(H2 O1)'
_chemical_formula_sum            'C5 H15 Ca Cl2 N O4'
_chemical_formula_weight         264
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.894(2)
_cell_length_b                   10.0130(10)
_cell_length_c                   43.237(6)
_cell_volume                     4716.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.95
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             2208
_cod_data_source_file            al0497.cif
_cod_original_formula_sum        'C5 H15 Ca1 Cl2 N1 O4'
_cod_database_code               2100769
Magneto-structural correlation in dimeric copper(II) benzoates
Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.; Acta Crystallographica Section B 48 (1992) 253–261; doi:10.1107/S0108768191012697

data_2100770
_publ_section_title
;
 Magneto-structural correlation in dimeric copper(II) benzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768191012697
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '4(C7 H5 O2),Cu2,2(C7 H6 O2)'
_chemical_formula_sum            'C42 H32 Cu2 O6'
_chemical_formula_weight         855.8
_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                 91.370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.283(2)
_cell_length_b                   11.716(2)
_cell_length_c                   10.7830(10)
_cell_volume                     1930.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.165
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_meas      1.48(2)
_exptl_crystal_F_000             1317
_cod_data_source_file            as0548.cif
_cod_data_source_block           as0548a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100770
Magneto-structural correlation in dimeric copper(II) benzoates
Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.; Acta Crystallographica Section B 48 (1992) 253–261; doi:10.1107/S0108768191012697

data_2100771
_publ_section_title
;
 Magneto-structural correlation in dimeric copper(II) benzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768191012697
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '4(C7 H5 O2),Cu2,2(C6 H7 N1)'
_chemical_formula_sum            'C40 H34 Cu2 N2 O8'
_chemical_formula_weight         797.8
_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                 95.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.326(2)
_cell_length_b                   10.5540(10)
_cell_length_c                   10.655(2)
_cell_volume                     1939.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.149
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_meas      1.41(2)
_exptl_crystal_F_000             820
_cod_data_source_file            as0548.cif
_cod_data_source_block           as0548b
_cod_original_cell_volume        1939.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100771
Magneto-structural correlation in dimeric copper(II) benzoates
Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.; Acta Crystallographica Section B 48 (1992) 253–261; doi:10.1107/S0108768191012697

data_2100772
_publ_section_title
;
 Magneto-structural correlation in dimeric copper(II) benzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768191012697
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '4(C7 H5 O2),Cu2,2(C10 H9 N1)'
_chemical_formula_sum            'C48 H38 Cu2 N2 O8'
_chemical_formula_weight         897.9
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                92.55(2)
_cell_angle_beta                 109.78(3)
_cell_angle_gamma                68.44(2)
_cell_formula_units_Z            1
_cell_length_a                   10.684(3)
_cell_length_b                   10.780(2)
_cell_length_c                   10.207(2)
_cell_volume                     1024.5(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.096
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_meas      1.44(2)
_exptl_crystal_F_000             462
_cod_data_source_file            as0548.cif
_cod_data_source_block           as0548c
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 The y coordinate of the 'C(23)' atom was changed from '.940(3)' to '.0940(3)'
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-10
;
_cod_original_cell_volume        1024.5(4)
_cod_database_code               2100772
Magneto-structural correlation in dimeric copper(II) benzoates
Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.; Acta Crystallographica Section B 48 (1992) 253–261; doi:10.1107/S0108768191012697

data_2100773
_publ_section_title
;
 Magneto-structural correlation in dimeric copper(II) benzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768191012697
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '4(C7 H5 O2),Cu2,2(C10 H9 N1)'
_chemical_formula_sum            'C48 H38 Cu2 N2 O4'
_chemical_formula_weight         897.9
_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                 97.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.029(3)
_cell_length_b                   20.427(2)
_cell_length_c                   11.673(3)
_cell_volume                     4259.5(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.054
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_meas      1.41(2)
_exptl_crystal_F_000             1848
_cod_data_source_file            as0548.cif
_cod_data_source_block           as0548d
_cod_original_cell_volume        4260.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100773
Magneto-structural correlation in dimeric copper(II) benzoates
Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.; Acta Crystallographica Section B 48 (1992) 253–261; doi:10.1107/S0108768191012697

data_2100774
_publ_section_title
;
 Magneto-structural correlation in dimeric copper(II) benzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768191012697
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '4(C7 H10 O2),Cu2,2(C9 H5 Cl2 N1)'
_chemical_formula_sum            'C46 H30 Cl4 Cu2 N2 O8'
_chemical_formula_weight         1007.7
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                97.790(10)
_cell_angle_beta                 115.080(10)
_cell_angle_gamma                69.130(10)
_cell_formula_units_Z            1
_cell_length_a                   10.657(2)
_cell_length_b                   11.047(2)
_cell_length_c                   10.640(2)
_cell_volume                     1059.9(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.316
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      1.58(2)
_exptl_crystal_F_000             510
_cod_data_source_file            as0548.cif
_cod_data_source_block           as0548e
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14

 Adding the coordinates of the 'C(23)' atom after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-10
;
_cod_original_cell_volume        1059.9(3)
_cod_database_code               2100774
Magneto-structural correlation in dimeric copper(II) benzoates
Kawata, T.; Uekusa, H.; Ohba, S.; Furukawa, T.; Tokii, T.; Muto, Y.; Kato, M.; Acta Crystallographica Section B 48 (1992) 253–261; doi:10.1107/S0108768191012697

data_2100775
_publ_section_title
;
 Magneto-structural correlation in dimeric copper(II) benzoates
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              253
_journal_page_last               261
_journal_paper_doi               10.1107/S0108768191012697
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C60 H60 Cu2 N16 O16'
_chemical_formula_weight         1338.3
_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_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.922(2)
_cell_length_b                   22.122(2)
_cell_length_c                   10.8980(10)
_cell_volume                     3073.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.773
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_density_meas      1.51(2)
_exptl_crystal_F_000             1848
_cod_data_source_file            as0548.cif
_cod_data_source_block           as0548f
_cod_depositor_comments
;
 Changing the x coordinate of the 'C(22)' atom from '.687(3)' to '.0687(3)'
 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-10
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100775
Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.; Acta Crystallographica Section B 48 (1992) 269–275; doi:10.1107/S0108768191014738

data_2100776
_publ_section_title
;
 Structures of 4-methoxy-, 5-chloro-, 5-nitro- and
 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt
 (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1107/S0108768191014738
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C8 H6 N1 O4 S1, Na, 1.5(C1 H4 O1)'
_chemical_formula_sum            'C9.5 H12 N Na O5.5 S'
_chemical_formula_weight         283.25
_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                 96.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.461(4)
_cell_length_b                   10.942(4)
_cell_length_c                   21.799(8)
_cell_volume                     2476.8(16)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.785
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             1176
_cod_data_source_file            bx0565.cif
_cod_data_source_block           bx0565a
_cod_depositor_comments
;

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C19 H24 N2 Na2 O11 S2'
_cod_original_formula_weight         566.5
_cod_original_formula_moiety         '2(C8 H6 N1 O4 S1),2(Na1),3(C1 H4 O1)'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2477(3)
_cod_database_code               2100776
Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.; Acta Crystallographica Section B 48 (1992) 269–275; doi:10.1107/S0108768191014738

data_2100777
_publ_section_title
;
 Structures of 4-methoxy-, 5-chloro-, 5-nitro- and
 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt
 (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1107/S0108768191014738
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C7 H3 Cl1 N1 O3 S1,Na1,H2 O1'
_chemical_formula_sum            'C7 H5 Cl N Na O4 S'
_chemical_formula_weight         257.6
_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                 92.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7100(10)
_cell_length_b                   29.686(7)
_cell_length_c                   6.982(2)
_cell_volume                     975.5(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.638
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             520
_cod_data_source_file            bx0565.cif
_cod_data_source_block           bx0565b
_cod_original_cell_volume        975.5(7)
_cod_original_formula_sum        'C7 H5 Cl1 N1 Na1 O4 S1'
_cod_database_code               2100777
Structures of 4-methoxy-, 5-chloro-, 5-nitro- and 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
Rudert, R.; Buschmann, J.; Luger, P.; Trummlitz, G.; Acta Crystallographica Section B 48 (1992) 269–275; doi:10.1107/S0108768191014738

data_2100778
_publ_section_title
;
 Structures of 4-methoxy-, 5-chloro-, 5-nitro- and
 6-nitro-1,2-benzisothiazol-3(2<i>H</i>)-one 1,1-dioxide sodium salt
 (4-methoxy-, 5-chloro-, 5-nitro- and 6-nitrosaccharin)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              269
_journal_page_last               275
_journal_paper_doi               10.1107/S0108768191014738
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C7 H3 N2 O5 S1,Na1,H2 O1'
_chemical_formula_sum            'C7 H5 N2 Na O6 S'
_chemical_formula_weight         268.2
_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                 92.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.559(4)
_cell_length_b                   6.788(4)
_cell_length_c                   4.753(2)
_cell_volume                     501.6(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.388
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             272
_cod_data_source_file            bx0565.cif
_cod_data_source_block           bx0565c
_cod_original_formula_sum        'C7 H5 N2 Na1 O6 S1'
_cod_database_code               2100778