LMucko/crystallography-open-database huggingface dataset:
Synthesis and Crystal Structure of a New Tetracoordinated Copper(II) Complex of N,N'-Bis(quinolin-8-ylmethyl)-1,5-diazacyclooctane.
Bu, Xian-He; Shang, Zhi-Liang; Weng, Wei; Zhang, Ruo-Hua; Zhu, Hong-Ping; Liu, Quin-Tian; Acta Chemica Scandinavica 53 (1999) 295–297; doi:

data_1519066
_publ_section_title
;
 Synthesis and Crystal Structure of a New Tetracoordinated Copper(II)
 Complex of N,N'-Bis(quinolin-8-ylmethyl)-1,5-diazacyclooctane.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              295
_journal_page_last               297
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C26 H30 Cl2 Cu N4 O9'
_chemical_formula_weight         677.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.155(5)
_cell_length_b                   14.948(4)
_cell_length_c                   20.443(3)
_cell_volume                     2492.0(17)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.03
_exptl_crystal_density_diffrn    1.60
_refine_ls_number_parameters     379
_refine_ls_number_reflns         3074
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_gt          0.0752
_cod_data_source_file            Acta-Chem-Scand-1999-53-295-297.cif
_cod_data_source_block           Cu
_cod_depositor_comments
;
No thermal parameter provided. Fixed arbitrarily to B = 1 A**2

Beta angle clearly wrong, given to be 90 which lead to
V = 2492.0 instead of 2816.4
;
_cod_original_cell_volume        2816.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H30 Cl2 N4 Cu O9'
_cod_database_code               1519066
Multicomponent Polyanions. 52. Crystal Structure of Hexacaesium Monohydrogen Decamolybdo(VI)divanado(IV)phosphate(7‒) Dihydrate.
Hashimoto, Masato; Selling, Anna; Hakansson, Mikael; Pettersson, Lage; Acta Chemica Scandinavica 53 (1999) 305–313; doi:

data_1519067
_publ_section_title
;
 Multicomponent Polyanions. 52. Crystal Structure of Hexacaesium
 Monohydrogen Decamolybdo(VI)divanado(IV)phosphate(7--) Dihydrate.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              305
_journal_page_last               313
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'Cs6 H5 Mo10 O42 P V2'
_chemical_formula_weight         2566.70
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.55(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.988(3)
_cell_length_b                   10.615(3)
_cell_length_c                   17.472(2)
_cell_volume                     2037.1(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.84
_exptl_crystal_density_diffrn    4.171
_exptl_crystal_F_000             2304
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4491
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_gt          0.1382
_cod_data_source_file            Acta-Chem-Scand-1999-53-305-313-1.cif
_cod_data_source_block           A
_cod_original_cell_volume        2037.2(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'H5 Cs6 Mo10 P O42 V2'
_cod_database_code               1519067
Multicomponent Polyanions. 52. Crystal Structure of Hexacaesium Monohydrogen Decamolybdo(VI)divanado(IV)phosphate(7‒) Dihydrate.
Hashimoto, Masato; Selling, Anna; Hakansson, Mikael; Pettersson, Lage; Acta Chemica Scandinavica 53 (1999) 305–313; doi:

data_1519068
_publ_section_title
;
 Multicomponent Polyanions. 52. Crystal Structure of Hexacaesium
 Monohydrogen Decamolybdo(VI)divanado(IV)phosphate(7--) Dihydrate.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              305
_journal_page_last               313
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'Cs6 H5 Mo10 O42 P V2'
_chemical_formula_weight         2566.70
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.64(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.982(2)
_cell_length_b                   10.614(3)
_cell_length_c                   17.487(3)
_cell_volume                     2037.5(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.84
_exptl_crystal_density_diffrn    4.150
_exptl_crystal_F_000             2304
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4464
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_gt          0.1362
_cod_data_source_file            Acta-Chem-Scand-1999-53-305-313-2.cif
_cod_data_source_block           B
_cod_original_sg_symbol_H-M      'P n'
_cod_original_formula_sum        'H5 Cs6 Mo10 P O42 V2'
_cod_database_code               1519068
Reactions of 3-Pyridyldiphenylphosphine with Rh2(CO)4Cl2 and Co2(CO)8. Crystallographic and Catalytic Studies of Rh(CO)Cl(3-PyPPh2)2.
Laitinen, Riitta H.; Soininen, Jaakko; Suomalainen, Pekka; Pakkanen, Tapani A.; Ahlgren, Markku; Pursiainen, Jouni; Acta Chemica Scandinavica 53 (1999) 335–339; doi:

data_1519069
_publ_section_title
;
 Reactions of 3-Pyridyldiphenylphosphine with Rh2(CO)4Cl2 and Co2(CO)8.
 Crystallographic and Catalytic Studies of Rh(CO)Cl(3-PyPPh2)2.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              335
_journal_page_last               339
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C35 H28 Cl N2 O P2 Rh'
_chemical_formula_weight         692.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 112.13(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.677(3)
_cell_length_b                   23.536(7)
_cell_length_c                   12.215(3)
_cell_volume                     3109.7(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.769
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_F_000             1408
_refine_ls_number_reflns         5997
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_gt          0.0898
_cod_data_source_file            Acta-Chem-Scand-1999-53-335-339.cif
_cod_data_source_block           C35H28ClN2OP2Rh
_cod_original_cell_volume        3109.7(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1519069
Crystal Structure of a New Quasi-Two-Dimensional Compound Containing 1,4-Bis(imidazol-1-ylmethyl)benzene (bix) and MnII ions.
Shen, Hao-Yu; Liao, Dai-Zheng; Jiang, Zong-Hui; Yan, Shi-Ping; Wang, Geng-Lin; Yao, Xin-Kan; Wang, Hong-Gen; Acta Chemica Scandinavica 53 (1999) 387–390; doi:

data_1519070
_publ_section_title
;
 Crystal Structure of a New Quasi-Two-Dimensional Compound Containing
 1,4-Bis(imidazol-1-ylmethyl)benzene (bix) and MnII ions.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              387
_journal_page_last               390
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C42 H50 Mn N14 O8'
_chemical_formula_weight         933.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.09(3)
_cell_angle_beta                 109.62(3)
_cell_angle_gamma                93.05(3)
_cell_formula_units_Z            1
_cell_length_a                   9.037(2)
_cell_length_b                   11.498(2)
_cell_length_c                   12.404(2)
_cell_volume                     1119.3(5)
_diffrn_ambient_temperature      299
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.3472
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             489
_refine_ls_number_reflns         2399
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_gt          0.0725
_cod_data_source_file            Acta-Chem-Scand-1999-53-387-390.cif
_cod_data_source_block           C42H50MnN14O8
_cod_database_code               1519070
Ground to conduct: mechanochemical synthesis of a metal-organic framework with high proton conductivity
Dariusz Matoga; Marcin Oszajca; Marcin Molenda; Chem.Commun. 51 (2015) 7637–; doi:10.1039/C5cc01789K

data_7117049
_publ_section_title
;
 Ground to conduct: mechanochemical synthesis of a metal-organic framework
 with high proton conductivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              7637
_journal_paper_doi               10.1039/C5cc01789K
_journal_volume                  51
_journal_year                    2015
_chemical_absolute_configuration .
_chemical_formula_moiety         '2(C6 H4 N O2), Mn, 2(S C N), 2(N H4)'
_chemical_formula_sum            'C14 H8 Mn N6 O4 S2'
_chemical_formula_weight         443.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2014-05-14 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.723(3)
_cell_length_b                   14.061(4)
_cell_length_c                   7.1516(18)
_cell_measurement_temperature    293
_cell_volume                     968.4(5)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Panalytical XPERT PRO MPD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    7.86
_exptl_crystal_density_diffrn    1.5198
_exptl_crystal_F_000             458
_pd_char_colour                  'pale yellow'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        84.980
_pd_meas_2theta_range_min        3.020
_pd_meas_number_of_points        4099
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        84.98
_pd_proc_2theta_range_min        7.02
_pd_proc_ls_background_function  '15 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0645
_pd_proc_ls_prof_wR_expected     0.0289
_pd_proc_ls_prof_wR_factor       0.0921
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.93
_refine_ls_goodness_of_fit_all   3.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    24
_refine_ls_number_parameters     65
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0060
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1132
_refine_ls_wR_factor_gt          0.1131
_cod_data_source_file            c5cc01789k2.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H8 Mn1 N6 O4 S2'
_cod_database_code               7117049
_publcif_datablock.id            {8a70ef50-3bd4-4f3c-aaa2-129f7c84c16e}
Use of Hydrofluoric Acid as Mineralizer in Hydrothermal and Organothermal Synthesis of Me2±Substituted Aluminophosphates. I.
Christensen, A. Norlund; Hazell, R. G.; Acta Chemica Scandinavica 53 (1999) 403–409; doi:

data_1519071
_publ_section_title
;
 Use of Hydrofluoric Acid as Mineralizer in Hydrothermal and Organothermal
 Synthesis of Me2+-Substituted Aluminophosphates. I.
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              403
_journal_page_last               409
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C2 H12 Al0.32 Co1.68 N2 O9 P2'
_chemical_formula_weight         377.713
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      121
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1724(6)
_cell_length_b                   10.1724(6)
_cell_length_c                   9.6060(6)
_cell_volume                     994.01(10)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_refine_ls_number_parameters     54
_refine_ls_number_reflns         268
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.079
_cod_data_source_file            Acta-Chem-Scand-1999-53-403-409.cif
_cod_data_source_block           CoAl
_cod_original_cell_volume        994.01(13)
_cod_database_code               1519071
Crystal Structure of Three Compounds Related to Triphenylene and Tetracyanoquinodimethane
Andresen, Thomas L.; Krebs, Frederik C.; Larsen, Mogens; Thorup, Niels; Acta Chemica Scandinavica 53 (1999) 410–416; doi:

data_1519072
_publ_section_title
;
 Crystal Structure of Three Compounds Related to Triphenylene and
 Tetracyanoquinodimethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              410
_journal_page_last               416
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C36 H18 N6'
_chemical_formula_weight         534.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.59(3)
_cell_angle_beta                 90.34(3)
_cell_angle_gamma                91.61(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0549(14)
_cell_length_b                   11.026(2)
_cell_length_c                   17.214(3)
_cell_volume                     1329.6(4)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.335
_refine_ls_number_parameters     436
_refine_ls_number_reflns         3622
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.1262
_cod_data_source_file            Acta-Chem-Scand-1999-53-410-416-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1329.6(5)
_cod_database_code               1519072
Crystal Structure of Three Compounds Related to Triphenylene and Tetracyanoquinodimethane
Andresen, Thomas L.; Krebs, Frederik C.; Larsen, Mogens; Thorup, Niels; Acta Chemica Scandinavica 53 (1999) 410–416; doi:

data_1519073
_publ_section_title
;
 Crystal Structure of Three Compounds Related to Triphenylene and
 Tetracyanoquinodimethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              410
_journal_page_last               416
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C36 H26 Cl4 N4 O6'
_chemical_formula_weight         752.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.72(3)
_cell_angle_beta                 83.73(3)
_cell_angle_gamma                66.06(3)
_cell_formula_units_Z            2
_cell_length_a                   12.282(2)
_cell_length_b                   12.994(3)
_cell_length_c                   13.702(3)
_cell_volume                     1885.7(9)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.364
_exptl_crystal_density_diffrn    1.331
_refine_ls_number_parameters     515
_refine_ls_number_reflns         4062
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_gt          0.1761
_cod_data_source_file            Acta-Chem-Scand-1999-53-410-416-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1877.5(6)
_cod_database_code               1519073
Crystal Structure of Three Compounds Related to Triphenylene and Tetracyanoquinodimethane
Andresen, Thomas L.; Krebs, Frederik C.; Larsen, Mogens; Thorup, Niels; Acta Chemica Scandinavica 53 (1999) 410–416; doi:

data_1519074
_publ_section_title
;
 Crystal Structure of Three Compounds Related to Triphenylene and
 Tetracyanoquinodimethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              410
_journal_page_last               416
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C18 H6 Cl4 N4'
_chemical_formula_weight         420.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 99.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.692(3)
_cell_length_b                   7.7183(15)
_cell_length_c                   16.391(3)
_cell_volume                     1708.6(6)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.703
_exptl_crystal_density_diffrn    1.663
_refine_ls_number_parameters     130
_refine_ls_number_reflns         940
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_gt          0.2285
_cod_data_source_file            Acta-Chem-Scand-1999-53-410-416-3.cif
_cod_data_source_block           3
_cod_original_cell_volume        1708.5(6)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1519074
Photochemical reduction of gem-dihalocyclopropanes. III. Debromination of some compounds containing two 1,1-dibromocyclopropane moieties
Leiv K. Sydnes; Hans H. Ovrebo; Thoralf Engebretsen; Acta Chemica Scandinavica 53 (1999) 417–424; doi:

data_1519075
_publ_section_title
;
 Photochemical reduction of gem-dihalocyclopropanes. III. Debromination of
 some compounds containing two 1,1-dibromocyclopropane moieties
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              417
_journal_page_last               424
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C13 H12 Br4'
_chemical_formula_weight         487.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.081(3)
_cell_length_b                   7.890(2)
_cell_length_c                   12.427(2)
_cell_volume                     1478.7(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    10.867
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_F_000             920
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2937
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_gt          0.1255
_cod_data_source_file            Acta-Chem-Scand-1999-53-417-424-1.cif
_cod_data_source_block           C13H12Br4-2A
_cod_depositor_comments
;
The beta angle given = 1.54(3) in the paper is obviously an error.
It was set to 90.
It is possible to obtain the true value if the other cell
parameters and the volume are correct.
;
_cod_original_cell_volume        1478.1(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519075
Photochemical reduction of gem-dihalocyclopropanes. III. Debromination of some compounds containing two 1,1-dibromocyclopropane moieties
Leiv K. Sydnes; Hans H. Ovrebo; Thoralf Engebretsen; Acta Chemica Scandinavica 53 (1999) 417–424; doi:

data_1519076
_publ_section_title
;
 Photochemical reduction of gem-dihalocyclopropanes. III. Debromination of
 some compounds containing two 1,1-dibromocyclopropane moieties
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              417
_journal_page_last               424
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C13 H12 Br4'
_chemical_formula_weight         487.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4510(10)
_cell_length_b                   12.681(3)
_cell_length_c                   17.809(4)
_cell_volume                     1449.4(5)
_diffrn_ambient_temperature      109
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    11.083
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_F_000             920
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1677
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_gt          0.1247
_cod_data_source_file            Acta-Chem-Scand-1999-53-417-424-2.cif
_cod_data_source_block           C13H12Br4-2B
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1519076