LMucko/crystallography-open-database huggingface dataset:
Structures of Diels–Alder mono-adducts of 4-phenyl- or 4-methyl-1,2,4-triazolidine-3,5-dione with 11-substituted-1,6-methano[10]annulene
Ashkenazi, P.; Kaftory, M.; Acta Crystallographica Section C 49 (1993) 731–735; doi:10.1107/S0108270192012253

data_2001787
_publ_section_title
;
 Structures of Diels--Alder mono-adducts of 4-phenyl- or
 4-methyl-1,2,4-triazolidine-3,5-dione with
 11-substituted-1,6-methano[10]annulene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              731
_journal_page_last               735
_journal_paper_doi               10.1107/S0108270192012253
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H16 N4 O2'
_chemical_formula_weight         332.36
_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                96.99(3)
_cell_angle_beta                 93.58(3)
_cell_angle_gamma                92.64(3)
_cell_formula_units_Z            4
_cell_length_a                   26.027(13)
_cell_length_b                   10.155(5)
_cell_length_c                   6.147(3)
_cell_volume                     1607.1(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             696
_cod_data_source_file            al1020.cif
_cod_data_source_block           al1020_structure_3_of_3
_cod_original_cell_volume        1607.09
_cod_database_code               2001787
2,2'-Bis(acetamido)biphenyl
Reboul, J. P.; Pèpe, G.; Siri, D.; Oddon, Y.; Caranoni, C.; Rahal, H.; Soyfer, J. C.; Barbe, J.; Acta Crystallographica Section C 49 (1993) 735–738; doi:10.1107/S0108270192009910

data_2001788
_publ_section_title
;
 2,2'-Bis(acetamido)biphenyl
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              735
_journal_page_last               738
_journal_paper_doi               10.1107/S0108270192009910
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H16 N2 O2'
_chemical_formula_sum            'C16 H16 N2 O2'
_chemical_formula_weight         268.32
_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                 101.70(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.808(4)
_cell_length_b                   8.780(5)
_cell_length_c                   17.248(6)
_cell_volume                     1454.4(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.671
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      1.21(2)
_exptl_crystal_F_000             568
_cod_data_source_file            du1008.cif
_cod_data_source_block           du1008_structure_1_of_1
_cod_original_cell_volume        1454.44(7)
_cod_database_code               2001788
Structure of MAP:MNA, the 1:1 adduct between (<i>R</i>)-methyl 2-(2,4-dinitroanilino)propanoate (MAP) and 2-methyl-4-nitroaniline (MNA), a new nonlinear optical crystal
Metzger, R. M.; Atwood, J. L.; Lee, W.-J.; Rao, S. M.; Lal, R. B.; Loo, B. H.; Acta Crystallographica Section C 49 (1993) 738–741; doi:10.1107/S0108270192004530

data_2001789
_publ_section_title
;
 Structure of MAP:MNA, the 1:1 adduct between (<i>R</i>)-methyl
 2-(2,4-dinitroanilino)propanoate (MAP) and 2-methyl-4-nitroaniline
 (MNA), a new nonlinear optical crystal
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1107/S0108270192004530
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H11 N3 O6,C7 H8 N2 O2'
_chemical_formula_sum            'C17 H19 N5 O8'
_chemical_formula_weight         421.37
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.547(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9196(5)
_cell_length_b                   7.673(8)
_cell_length_c                   18.5540(10)
_cell_volume                     984.1(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.075
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             440
_cod_data_source_file            cd0068.cif
_cod_data_source_block           cd0068_structure_1_of_1
_cod_original_cell_volume        984.1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2001789
Structure and crystal packing of the antibacterial drug 1-{[(5-nitro-2-furanyl)methylene]amino}-2,4-imidazolidinedione (nitrofurantoin)
Bertolasi, V.; Gilli, P.; Ferretti, V.; Gilli, G.; Acta Crystallographica Section C 49 (1993) 741–744; doi:10.1107/S010827019201062X

data_2001790
_publ_section_title
;
 Structure and crystal packing of the antibacterial drug
 1-{[(5-nitro-2-furanyl)methylene]amino}-2,4-imidazolidinedione
 (nitrofurantoin)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              741
_journal_page_last               744
_journal_paper_doi               10.1107/S010827019201062X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H6 N4 O5'
_chemical_formula_weight         238.16
_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                 93.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8450(10)
_cell_length_b                   6.462(3)
_cell_length_c                   18.920(4)
_cell_volume                     957.7(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1318
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_F_000             488
_cod_data_source_file            na1016.cif
_cod_data_source_block           na1016_structure_1_of_1
_cod_database_code               2001790
Structure of <i>N</i>-hexadecylpyridinium chloride monohydrate
Paradies, H. H.; Habben, F.; Acta Crystallographica Section C 49 (1993) 744–747; doi:10.1107/S010827019201179X

data_2001791
_publ_section_title
;
 Structure of <i>N</i>-hexadecylpyridinium chloride monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              744
_journal_page_last               747
_journal_paper_doi               10.1107/S010827019201179X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H40 N1 O1,Cl1'
_chemical_formula_sum            'C21 H40 Cl N O'
_chemical_formula_weight         358.01
_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                92.580(10)
_cell_angle_beta                 99.180(10)
_cell_angle_gamma                92.560(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4260(10)
_cell_length_b                   28.3010(10)
_cell_length_c                   5.2270(10)
_cell_volume                     1081.9(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.605
_exptl_crystal_density_meas      1.099
_exptl_crystal_F_000             396
_cod_data_source_file            sh1012.cif
_cod_data_source_block           sh1012_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1081.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H40 Cl1 N1 O1'
_cod_database_code               2001791
Structure of 5-benzoyl-1-[4-(dimethylamino)phenylmethyleneamino]-4-phenyl-1<i>H</i>-pyrimidin-2-one
Akkurt, M.; Hiller, W.; Acta Crystallographica Section C 49 (1993) 747–749; doi:10.1107/S0108270192005651

data_2001792
_publ_section_title
;Structure of
 5-benzoyl-1-[4-(dimethylamino)phenylmethyleneamino]-4-phenyl-1<i>H</i>-pyrimidin-2-one
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              747
_journal_page_last               749
_journal_paper_doi               10.1107/S0108270192005651
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C26 H22 N4 O2'
_chemical_formula_sum            'C26 H22 N4 O2'
_chemical_formula_weight         422.485
_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                 91.270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.564(2)
_cell_length_b                   11.3050(10)
_cell_length_c                   20.389(3)
_cell_volume                     2203.9(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.63
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             888
_cod_data_source_file            ha1001.cif
_cod_data_source_block           ha1001_structure_1_of_1
_cod_original_cell_volume        2203.95
_cod_database_code               2001792
Structure of potassium tribromo(diethyl sulfoxide)platinate(II)
Belsky, V. K.; Konovalov, V. E.; Kukushkin, V. Yu.; Acta Crystallographica Section C 49 (1993) 751–752; doi:10.1107/S0108270192008308

data_2001793
_publ_section_title
;
 Structure of potassium tribromo(diethyl sulfoxide)platinate(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              751
_journal_page_last               752
_journal_paper_doi               10.1107/S0108270192008308
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C4 H10 Br3 K O Pt S'
_chemical_formula_weight         580.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ac'
_space_group_name_H-M_alt        'P 1 1 21/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                123.98(3)
_cell_formula_units_Z            4
_cell_length_a                   9.120(5)
_cell_length_b                   9.157(5)
_cell_length_c                   17.505(4)
_cell_volume                     1212.2(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    21.961
_exptl_crystal_density_diffrn    3.18
_exptl_crystal_F_000             1040
_cod_data_source_file            vs1000.cif
_cod_data_source_block           vs1000_structure_1_of_1
_cod_depositor_comments
;
 Correcting the lattice parameter values, space group information and some
 of the atomic coordinates after consulting the original publication. The
 _cell_angle_beta and _cell_angle_gamma data values were switched and the
 space group was changed from 'P 1 21/a 1' to 'P 1 1 21/a'. The x coordinate
 of the 'C(2)' atom was changed from '.131(3)' to '-.131(3)'.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1212.2(8)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C4 H10 Br3 K1 O1 Pt1 S1'
_cod_database_code               2001793
Structure of bis(2-methoxycarbonylethyl-<i>C</i>',<i>O</i>)tin dichloride
Ng, S. W.; Acta Crystallographica Section C 49 (1993) 753–754; doi:10.1107/S0108270192008862

data_2001794
_publ_section_title
;
 Structure of bis(2-methoxycarbonylethyl-<i>C</i>',<i>O</i>)tin
 dichloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              753
_journal_page_last               754
_journal_paper_doi               10.1107/S0108270192008862
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H14 Cl2 O4 Sn'
_chemical_formula_weight         363.79
_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                 94.270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.984(2)
_cell_length_b                   16.019(2)
_cell_length_c                   10.172(2)
_cell_volume                     1297.3(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.384
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             712
_cod_data_source_file            oh1001.cif
_cod_data_source_block           oh1001_structure_1_of_1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H14 Cl2 O4 Sn1'
_cod_database_code               2001794
Structure of bis(triphenyltin) succinate‒[bis(triphenyltin) succinate bis(<i>N</i>,<i>N</i>-dimethylformamide)] (1/1)
Ng, S. W.; Kumar Das, V. G.; Acta Crystallographica Section C 49 (1993) 754–756; doi:10.1107/S0108270192008874

data_2001795
_publ_section_title
;
 Structure of bis(triphenyltin) succinate--[bis(triphenyltin) succinate
 bis(<i>N</i>,<i>N</i>-dimethylformamide)] (1/1)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              754
_journal_page_last               756
_journal_paper_doi               10.1107/S0108270192008874
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C86 H82 N2 O10 Sn4'
_chemical_formula_weight         1778.38
_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                79.041(5)
_cell_angle_beta                 71.665(5)
_cell_angle_gamma                69.467(5)
_cell_formula_units_Z            1
_cell_length_a                   12.1759(7)
_cell_length_b                   12.8661(9)
_cell_length_c                   14.3293(9)
_cell_volume                     1987.4(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.303
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             892
_cod_data_source_file            oh1002.cif
_cod_data_source_block           oh1002_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_database_code               2001795
Nuclear quadrupole moment of the 99Tc ground state
Errico, Leonardo; Darriba, German; Renteria, Mario; Zhengning, Tang; Emmerich, Heike; Cottenier, Stefaan; Physical Review B 77 (2008) 195118–; doi:10.1103/PhysRevB.77.195118

data_1501468
_publ_section_title
;
 Nuclear quadrupole moment of the 99Tc ground state
;
_journal_name_full               'Physical Review B'
_journal_page_first              195118
_journal_paper_doi               10.1103/PhysRevB.77.195118
_journal_volume                  77
_journal_year                    2008
_chemical_formula_sum            'O4 Rb Tc'
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.758
_cell_length_b                   5.758
_cell_length_c                   13.540
_cell_volume                     448.913
_cod_data_source_file            RbTcO4-COD.cif
_cod_data_source_block           RbTcO4
_cod_depositor_comments
;
 This is a density functional theory prediction for the atomic positions 
 in the RbTcO4 crystal, using the experimental lattice constants.
;
_cod_database_code               1501468
Bis(tetrabutylammonium) nonadecaoxohexamolybdenum(VI): a second polymorph
Rheingold, A. L.; White, C. B.; Haggerty, B. S.; Maatta, E. A.; Acta Crystallographica Section C 49 (1993) 756–758; doi:10.1107/S0108270192007765

data_2001796
_publ_section_title
;
 Bis(tetrabutylammonium) nonadecaoxohexamolybdenum(VI): a second
 polymorph
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              756
_journal_page_last               758
_journal_paper_doi               10.1107/S0108270192007765
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C16 H36 N1),Mo6 O19'
_chemical_formula_sum            'C32 H72 Mo6 N2 O19'
_chemical_formula_weight         1364.6
_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                 101.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.280(3)
_cell_length_b                   17.204(3)
_cell_length_c                   17.738(4)
_cell_volume                     4869.7(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.566
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             2728
_cod_data_source_file            hh1016.cif
_cod_data_source_block           hh1016_structure_1_of_1
_cod_original_cell_volume        4869.8(17)
_cod_database_code               2001796
Structure of tribenzyl(thiocyanato-<i>N</i>)(triphenylarsine oxide-<i>O</i>)tin
Ng, S. W.; Kumar Das, V. G.; Acta Crystallographica Section C 49 (1993) 758–760; doi:10.1107/S0108270192009843

data_2001797
_publ_section_title
;
 Structure of tribenzyl(thiocyanato-<i>N</i>)(triphenylarsine
 oxide-<i>O</i>)tin
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              758
_journal_page_last               760
_journal_paper_doi               10.1107/S0108270192009843
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C40 H36 As N O S Sn'
_chemical_formula_weight         772.42
_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                95.145(9)
_cell_angle_beta                 92.72(2)
_cell_angle_gamma                98.290(10)
_cell_formula_units_Z            2
_cell_length_a                   10.099(2)
_cell_length_b                   11.4014(8)
_cell_length_c                   15.682(3)
_cell_volume                     1776.3(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.730
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             780
_cod_data_source_file            oh1003.cif
_cod_data_source_block           oh1003_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_formula_sum        'C40 H36 As1 N1 O1 S1 Sn1'
_cod_database_code               2001797
Structure of (η^4^-1,5-cyclooctadiene)(1-ferrocenyl-1,3-butanedionato-κ^2^<i>O</i>,<i>O</i>')rhodium(I)
Swarts, J. C.; Vosloo, T. G.; Leipoldt, J. G.; Lamprecht, G. J.; Acta Crystallographica Section C 49 (1993) 760–763; doi:10.1107/S0108270192009569

data_2001798
_publ_section_title
;Structure of
 (\h^4^-1,5-cyclooctadiene)(1-ferrocenyl-1,3-butanedionato-\k^2^<i>O</i>,<i>O</i>')rhodium(I)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              760
_journal_page_last               763
_journal_paper_doi               10.1107/S0108270192009569
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H25 Fe O2 Rh'
_chemical_formula_weight         480.2
_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                70.621(8)
_cell_angle_beta                 68.538(8)
_cell_angle_gamma                66.049(7)
_cell_formula_units_Z            4
_cell_length_a                   11.6580(10)
_cell_length_b                   13.0010(10)
_cell_length_c                   15.251(2)
_cell_volume                     1919.8(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.615
_exptl_crystal_density_diffrn    1.66
_exptl_crystal_density_meas      1.63
_exptl_crystal_F_000             976
_cod_data_source_file            li9126.cif
_cod_data_source_block           li9126_structure_1_of_1
_cod_original_cell_volume        1919.8(3)
_cod_original_formula_sum        'C22 H25 Fe1 O2 Rh1'
_cod_database_code               2001798
Structure of 5-benzylamino-1-methyl-4-nitroimidazole
De Bondt, H. L.; Blaton, N. M.; Peeters, O. M.; De Ranter, C. J.; Acta Crystallographica Section C 49 (1993) 763–765; doi:10.1107/S0108270192009570

data_2001799
_publ_section_title
;
 Structure of 5-benzylamino-1-methyl-4-nitroimidazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              763
_journal_page_last               765
_journal_paper_doi               10.1107/S0108270192009570
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H12 N4 O2'
_chemical_formula_weight         232.24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.962(4)
_cell_length_b                   13.754(7)
_cell_length_c                   22.974(12)
_cell_volume                     2200(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.794
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      1.40
_exptl_crystal_F_000             976
_cod_data_source_file            gr1000.cif
_cod_data_source_block           gr1000_structure_1_of_1
_cod_database_code               2001799