LMucko/crystallography-open-database huggingface dataset:
Structure of the antimalarial (±)-mefloquine hydrochloride
Karle, J. M.; Karle, I. L.; Acta Crystallographica Section C 47 (1991) 2391–2395; doi:10.1107/S0108270191005796

data_2000179
_publ_section_title
;
 Structure of the antimalarial (+-)-mefloquine hydrochloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2391
_journal_page_last               2395
_journal_paper_doi               10.1107/S0108270191005796
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C17 H17 F6 N2 O1 1+, Cl1 1-, 0.5(C1 H4 O1)'
_chemical_formula_sum            'C17.5 H19 Cl F6 N2 O1.5'
_chemical_formula_weight         430.8
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.595(4)
_cell_length_b                   24.595(4)
_cell_length_c                   6.398(2)
_cell_volume                     3870.2(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.380
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_F_000             1768
_cod_data_source_file            cr0310.cif
_cod_data_source_block           cr0310a
_cod_original_cell_volume        3870.0
_cod_original_sg_symbol_H-M      'P 42/n {origin choice 2}'
_cod_original_formula_sum        'C17.5 H19 Cl1 F6 N2 O1.5'
_cod_database_code               2000179
_cod_depositor_comments
;
 Changing atom label from 'C1' to 'Cl' after consulting the
 original publication.

 Antanas Vaitkus,
 2016-12-12
;
Tris[(2-pyridinium)methyl]amine perchlorate
Britton, D.; Norman, R. E.; Que, Jnr, L.; Acta Crystallographica Section C 47 (1991) 2415–2417; doi:10.1107/S0108270191006194

data_2000180
_publ_section_title
;
 Tris[(2-pyridinium)methyl]amine perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2415
_journal_page_last               2417
_journal_paper_doi               10.1107/S0108270191006194
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C18 H21 N4,3(Cl1 O4)'
_chemical_formula_sum            'C18 H21 Cl3 N4 O12'
_chemical_formula_weight         591.74
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.289(3)
_cell_length_b                   13.289(3)
_cell_length_c                   13.289(3)
_cell_volume                     2346.8(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.460
_exptl_crystal_density_diffrn    1.675(2)
_exptl_crystal_F_000             1216
_cod_data_source_file            cr0325.cif
_cod_data_source_block           cr0325a
_cod_original_cell_volume        2347(2)
_cod_database_code               2000180
Structure and photochemistry of a cyclohexenone and its solid-state photoproduct
Chen, J.; Hwang, C.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section C 47 (1991) 2417–2419; doi:10.1107/S0108270191006212

data_2000181
_publ_section_title
;
 Structure and photochemistry of a cyclohexenone and its solid-state
 photoproduct
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2417
_journal_page_last               2419
_journal_paper_doi               10.1107/S0108270191006212
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H15 Br O'
_chemical_formula_weight         327.23
_chemical_name_systematic        4-(4-bromophenyl)-4-phenylcyclohex-2-en-1-one
_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                 95.80(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.157(2)
_cell_length_b                   9.189(3)
_cell_length_c                   9.996(3)
_cell_volume                     1476.5(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    2.75
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      1.46
_exptl_crystal_F_000             664
_cod_data_source_file            cr0329.cif
_cod_data_source_block           cr0329a
_cod_depositor_comments
;
 Adding the _chemical_name_systematic data item after consulting the
 original publication.

 Antanas Vaitkus,
 2017-08-07

 Marking atoms 'C1a', 'C2a', 'C6a' and 'C1b', 'C2b', 'C6b' as belonging to
 disorder groups '1' and '2' with the occupancies of 0.75 and 0.25
 respectively. Marking attached hydrogen atoms for atoms of disorder group
 '2'.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        1476.0(10)
_cod_original_formula_sum        'C18 H15 Br1 O1'
_cod_database_code               2000181
Structure and photochemistry of a cyclohexenone and its solid-state photoproduct
Chen, J.; Hwang, C.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section C 47 (1991) 2417–2419; doi:10.1107/S0108270191006212

data_2000182
_publ_section_title
;
 Structure and photochemistry of a cyclohexenone and its solid-state
 photoproduct
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2417
_journal_page_last               2419
_journal_paper_doi               10.1107/S0108270191006212
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H15 Br O'
_chemical_formula_weight         327.23
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.09(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.607(4)
_cell_length_b                   8.213(2)
_cell_length_c                   19.976(5)
_cell_volume                     2884.5(12)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    2.81
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1328
_cod_data_source_file            cr0329.cif
_cod_data_source_block           cr0329b
_cod_original_formula_sum        'C18 H15 Br1 O1'
_cod_database_code               2000182
Structure of 1,2,3,4,5,6-hexa-<i>O</i>-acetyl-<small>D</small>-glucitol (sorbitol hexaacetate)
Kopf, J.; Topf, C.; Morf, M.; Zimmer, B.; Köll, P.; Acta Crystallographica Section C 47 (1991) 2425–2428; doi:10.1107/S0108270191004924

data_2000183
_publ_section_title
;
 Structure of
 1,2,3,4,5,6-hexa-<i>O</i>-acetyl-<small>D</small>-glucitol (sorbitol
 hexaacetate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2425
_journal_page_last               2428
_journal_paper_doi               10.1107/S0108270191004924
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H26 O12'
_chemical_formula_weight         434.4
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.98(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2510(10)
_cell_length_b                   8.3700(10)
_cell_length_c                   12.5480(10)
_cell_volume                     1070.8(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             460
_cod_data_source_file            ab0200.cif
_cod_data_source_block           ab0200a
_cod_original_cell_volume        1071.0(2)
_cod_database_code               2000183
Structure of gadolinium hexacyanoferrate(III) tetrahydrate
Mullica, D. F.; Sappenfield, E. L.; Acta Crystallographica Section C 47 (1991) 2433–2435; doi:10.1107/S0108270191006364

data_2000184
_publ_section_title
;
 Structure of gadolinium hexacyanoferrate(III) tetrahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2433
_journal_page_last               2435
_journal_paper_doi               10.1107/S0108270191006364
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'Fe1 Gd1 6(C1 N1),4(H2 O1)'
_chemical_formula_sum            'C6 H8 Fe Gd N6 O4'
_chemical_formula_weight         441.26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3964(3)
_cell_length_b                   12.8372(5)
_cell_length_c                   13.6726(4)
_cell_volume                     1298.20(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.223
_exptl_crystal_density_diffrn    2.26
_exptl_crystal_density_meas      2.23(2)
_exptl_crystal_F_000             832
_cod_data_source_file            st0519.cif
_cod_data_source_block           st0519a
_cod_original_cell_volume        1298.21(8)
_cod_original_formula_sum        'C6 H8 Fe1 Gd1 N6 O4'
_cod_database_code               2000184
Refinement of the structure of Si~2~N~2~O
Sjöberg, J.; Helgesson, G.; Idrestedt, I.; Acta Crystallographica Section C 47 (1991) 2438–2441; doi:10.1107/S0108270191006236

data_2000185
_publ_section_title
;
 Refinement of the structure of Si~2~N~2~O
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2438
_journal_page_last               2441
_journal_paper_doi               10.1107/S0108270191006236
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'N2 O Si2'
_chemical_formula_weight         100.18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8723(12)
_cell_length_b                   5.4921(4)
_cell_length_c                   4.8495(6)
_cell_volume                     236.30(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    11.4
_exptl_crystal_density_diffrn    2.816
_exptl_crystal_F_000             200
_cod_data_source_file            ab0210.cif
_cod_data_source_block           ab0210a
_cod_original_formula_sum        'N2 O1 Si2'
_cod_database_code               2000185
Structure of <i>trans</i>-[Rh(CO)Cl{P(C~6~H~5~)~3~}~2~]: a centrosymmetric triclinic phase
Chen, Y.-J.; Wang, J.-C.; Wang, Yu; Acta Crystallographica Section C 47 (1991) 2441–2442; doi:10.1107/S0108270191005589

data_2000186
_publ_section_title
;
 Structure of <i>trans</i>-[Rh(CO)Cl{P(C~6~H~5~)~3~}~2~]: a
 centrosymmetric triclinic phase
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2441
_journal_page_last               2442
_journal_paper_doi               10.1107/S0108270191005589
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C37 H30 Cl O P2 Rh'
_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_H-M   'P -1'
_cell_angle_alpha                107.56(2)
_cell_angle_beta                 89.70(2)
_cell_angle_gamma                110.48(2)
_cell_formula_units_Z            1
_cell_length_a                   9.182(3)
_cell_length_b                   9.640(2)
_cell_length_c                   10.384(2)
_cell_volume                     815.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             352
_cod_data_source_file            cr0301.cif
_cod_data_source_block           cr0301a
_cod_depositor_comments
;
 Marking atoms 'Cl', 'C10' and 'O10' as being disordered around a special
 position with the occupancies of 0.5.

 Antanas Vaitkus,
 2018-06-15

 Updating the coordinates of the 'Cl' atom by changing them from
 ".2120(2) .1590(2) -.0864(2)" to "-.2120(2) -.1590(2) .0864(2)"
 after consulting the original publication.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        815.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        C37H30ClOP2Rh
_cod_database_code               2000186
Structure of tetracarbonyl[3,6-bis(pyridin-2-yl)-2,5-dihydro-1,2,4,5-tetrazine]tungsten(0)
Hage, R.; de Graaff, R. A. G.; Haasnoot, J. G.; Russell, G.; Long, C.; Vos, J. G.; Acta Crystallographica Section C 47 (1991) 2448–2451; doi:10.1107/S0108270191004729

data_2000187
_publ_section_title
;Structure of
 tetracarbonyl[3,6-bis(pyridin-2-yl)-2,5-dihydro-1,2,4,5-tetrazine]tungsten(0)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2448
_journal_page_last               2451
_journal_paper_doi               10.1107/S0108270191004729
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C16 H10 N6 O4 W'
_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                 114.000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.328(2)
_cell_length_b                   13.994(2)
_cell_length_c                   18.260(2)
_cell_volume                     3578.1(8)
_diffrn_radiation_type           mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    6.526
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_F_000             2022.6
_cod_data_source_file            ab0179.cif
_cod_data_source_block           ab0179a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        3629.7
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C16 H10 N6 O4 W1'
_cod_database_code               2000187
Structure of dicarbonylbis(η^2^-dimethyl 7-acetyl-7-azabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate-κ<i>N</i>)molybdenum(0)
Wang, J.-C.; Sun, C.-H.; Chow, T. J.; Liu, L.-K.; Acta Crystallographica Section C 47 (1991) 2459–2461; doi:10.1107/S0108270191007217

data_2000188
_publ_section_title
;Structure of dicarbonylbis(\h^2^-dimethyl
 7-acetyl-7-azabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate-\k<i>N</i>)molybdenum(0)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2459
_journal_page_last               2461
_journal_paper_doi               10.1107/S0108270191007217
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C26 H34 Mo N2 O12'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.742(6)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   61.350(4)
_cell_length_b                   10.4370(4)
_cell_length_c                   17.7387(14)
_cell_volume                     11194.5(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_coefficient_mu    4.47
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_F_000             5472
_cod_data_source_file            cr0302.cif
_cod_data_source_block           cr0302a
_cod_original_cell_volume        11194.5(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C26 H34 N2 O12 Mo'
_cod_database_code               2000188
Structure of 10-benzyl-2-[(3,4-dimethoxyphenyl)methyl]phenothiazine-1-carbonitrile
Zhang, H.; Self, J.; Khanapure, S. P.; Biehl, E.; Acta Crystallographica Section C 47 (1991) 2465–2466; doi:10.1107/S0108270191005346

data_2000189
_publ_section_title
;
 Structure of
 10-benzyl-2-[(3,4-dimethoxyphenyl)methyl]phenothiazine-1-carbonitrile
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2465
_journal_page_last               2466
_journal_paper_doi               10.1107/S0108270191005346
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C29 H24 N2 O2 S'
_chemical_formula_weight         464.58
_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                71.07(2)
_cell_angle_beta                 67.26(2)
_cell_angle_gamma                75.61(2)
_cell_formula_units_Z            2
_cell_length_a                   9.967(3)
_cell_length_b                   10.912(3)
_cell_length_c                   12.258(3)
_cell_volume                     1151.4(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.162
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             488
_cod_data_source_file            st0511.cif
_cod_data_source_block           st0511a
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-11
;
_cod_original_cell_volume        1151.4(8)
_cod_original_sg_symbol_Hall     'P 1'
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C29 H24 N2 O2 S1'
_cod_database_code               2000189
Structure of (<i>Z</i>)-1,2-dimesitylvinylene bis(mesitylenecarboxylate)
van Eijck, B. P.; Acta Crystallographica Section C 47 (1991) 2470–2472; doi:10.1107/S0108270191005334

data_2000190
_publ_section_title
;
 Structure of (<i>Z</i>)-1,2-dimesitylvinylene
 bis(mesitylenecarboxylate)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2470
_journal_page_last               2472
_journal_paper_doi               10.1107/S0108270191005334
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C40 H44 O4'
_chemical_formula_weight         588.79
_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                 97.69(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.436(2)
_cell_length_b                   16.739(6)
_cell_length_c                   11.698(3)
_cell_volume                     1637.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             632
_cod_data_source_file            ab0208.cif
_cod_data_source_block           ab0208a
_cod_database_code               2000190
Structure of 5-chloro-2,4,6-trifluoroisophthalonitrile
Britton, D.; Acta Crystallographica Section C 47 (1991) 2472–2474; doi:10.1107/S0108270191005747

data_2000191
_publ_section_title
;
 Structure of 5-chloro-2,4,6-trifluoroisophthalonitrile
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2472
_journal_page_last               2474
_journal_paper_doi               10.1107/S0108270191005747
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C8 Cl F3 N2'
_chemical_formula_weight         216.55
_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                 108.83(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.266(3)
_cell_length_b                   14.848(6)
_cell_length_c                   11.537(3)
_cell_volume                     1664.5(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.460
_exptl_crystal_density_diffrn    1.728(2)
_exptl_crystal_F_000             848
_cod_data_source_file            cr0343.cif
_cod_data_source_block           cr0343a
_cod_original_cell_volume        1664(2)
_cod_original_formula_sum        'C8 Cl1 F3 N2'
_cod_database_code               2000191
Redetermination of the structure of guanine hydrochloride monohydrate
Maixner, J.; Zachová, J.; Acta Crystallographica Section C 47 (1991) 2474–2476; doi:10.1107/S0108270191005322

data_2000192
_publ_section_title
;
 Redetermination of the structure of guanine hydrochloride monohydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2474
_journal_page_last               2476
_journal_paper_doi               10.1107/S0108270191005322
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C5 H8 Cl N5 O2'
_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'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 107.900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4790(10)
_cell_length_b                   9.9550(10)
_cell_length_c                   19.304(2)
_cell_volume                     819.1(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      1.664
_exptl_crystal_F_000             424
_cod_data_source_file            ab0161.cif
_cod_data_source_block           ab0161a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        819.1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2000192