LMucko/crystallography-open-database huggingface dataset:
A novel approach for facilitating the targeted synthesis of silicoaluminophosphates
Yan, Nana; Wang, Lei; Liu, Xiaona; Wu, Pengfei; Sun, Tantan; Xu, Shutao; Han, Jingfeng; Guo, Peng; Tian, Peng; Liu, Zhongmin; Journal of Materials Chemistry A 6 (2018) 24186–; doi:10.1039/C8TA08134D

data_7237221
_publ_section_title
;
 A novel approach for facilitating the targeted synthesis of
 silicoaluminophosphates
;
_journal_issue                   47
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              24186
_journal_paper_doi               10.1039/C8TA08134D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C14.40 H32.30 Al7.03 N1.80 O32 P5.33 Si3.63'
_chemical_formula_sum            'C14.4 H32.3 Al7.03 N1.8 O32 P5.33 Si3.63'
_chemical_formula_weight         1199.71
_chemical_name_common            DNL-6-ECyA
_space_group_IT_number           211
_space_group_name_Hall           'I 4 2 3'
_space_group_name_H-M_alt        'I 4 3 2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      211
_symmetry_space_group_name_Hall  'I 4 2 3'
_symmetry_space_group_name_H-M   'I 4 3 2'
_audit_update_record
;
2018-06-04 deposited with the CCDC.
2018-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            3
_cell_length_a                   15.15030(10)
_cell_length_b                   15.15030(10)
_cell_length_c                   15.15030(10)
_cell_measurement_temperature    25
_cell_measurement_theta_max      60
_cell_measurement_theta_min      2.5
_cell_volume                     3477.47(4)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      25
_diffrn_measurement_device_type  STOE
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    4.928
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.719
_pd_proc_ls_prof_R_factor        0.0207
_pd_proc_ls_prof_wR_expected     0.0153
_pd_proc_ls_prof_wR_factor       0.0307
_refine_ls_goodness_of_fit_all   2.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     53
_refine_ls_R_I_factor            0.0321
_cod_data_source_file            c8ta08134d2.cif
_cod_data_source_block           DNL_6_ECyA
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     ' 	I 4 2 3'
_cod_original_formula_sum        'C14.40 H32.30 Al7.03 N1.80 O32 P5.33 Si3.63'
_cod_database_code               7237221
Hydrogen-bonded azaphenacene: a strategy for the organization of π-conjugated materials
Gómez, Paula; Georgakopoulos, Stamatis; Cerón, José Pedro; da Silva, Iván; Más-Montoya, Miriam; Pérez, José; Tárraga, Alberto; Curiel, David; Journal of Materials Chemistry C 6 (2018) 3968–; doi:10.1039/C8TC00840J

data_7237297
_publ_section_title
;
 Hydrogen-bonded azaphenacene: a strategy for the organization of
 \p-conjugated materials
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3968
_journal_paper_doi               10.1039/C8TC00840J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '	C16 H10 N4'
_chemical_formula_sum            'C16 H10 N4'
_chemical_formula_weight         258.28
_chemical_name_mineral           PGP-4_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'
_audit_update_record
;
2017-06-20 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                98.51(2)
_cell_angle_beta                 89.43(4)
_cell_angle_gamma                105.65(3)
_cell_formula_units_Z            1
_cell_length_a                   4.1021(13)
_cell_length_b                   8.259(3)
_cell_length_c                   9.176(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    298
_cell_measurement_theta_max      34.8641
_cell_measurement_theta_min      6.0263
_cell_volume                     295.91(16)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'ESRF BM25A Powder Diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.953892
_diffrn_source                   Synchrotron
_exptl_crystal_density_diffrn    1.44928
_pd_meas_scan_method             cont
_pd_proc_ls_prof_R_factor        4.82920737
_pd_proc_ls_prof_wR_expected     5.59388474
_pd_proc_ls_prof_wR_factor       6.60052663
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.17995399
_refine_ls_R_factor_all          4.12457992
_refine_ls_shift/su_max          0.001
_cod_data_source_file            c8tc00840j2.cif
_cod_data_source_block           PGP-4_2
_cod_original_cell_volume        295.93(15)
_cod_original_sg_symbol_Hall     '	-P 1'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        '	C16 H10 N4'
_cod_database_code               7237297
Water-Based Synthesis and Enhanced CO2 Capture Performance of Perfluorinated Cerium-Based Metal‒Organic Frameworks with UiO-66 and MIL-140 Topology
D’Amato, Roberto; Donnadio, Anna; Carta, Mariolino; Sangregorio, Claudio; Tiana, Davide; Vivani, Riccardo; Taddei, Marco; Costantino, Ferdinando; ACS Sustainable Chemistry & Engineering 7 (2018) 394–; doi:10.1021/acssuschemeng.8b03765

data_4517033
_publ_section_title
;
 Water-Based Synthesis and Enhanced CO2 Capture Performance of
 Perfluorinated Cerium-Based Metal--Organic Frameworks with UiO-66 and
 MIL-140 Topology
;
_journal_issue                   1
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              394
_journal_paper_doi               10.1021/acssuschemeng.8b03765
_journal_volume                  7
_journal_year                    2018
_chemical_formula_moiety         Ce6O4(OH)4(OOC-C6F4-COO)6
_chemical_formula_sum            'C24 Ce3 F12 O16'
_chemical_formula_weight         1192.36
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.54155(63)
_cell_length_b                   21.54155(63)
_cell_length_c                   21.54155(63)
_cell_measurement_temperature    398
_cell_volume                     9996.1(5)
_computing_structure_refinement  TOPAS
_diffrn_ambient_temperature      398
_diffrn_detector                 XCelerator
_diffrn_measurement_device_type  'PanAlytical X'Pert Pro'
_pd_phase_name                   F4_UiO-66(Ce)
_pd_proc_ls_prof_R_factor        0.08382
_pd_proc_ls_prof_wR_expected     0.05760
_pd_proc_ls_prof_wR_factor       0.10629
_refine_ls_goodness_of_fit_all   1.845
_refine_ls_number_parameters     31
_refine_ls_R_Fsqd_factor         0.08997
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_cod_data_source_file            sc8b03765_si_002.cif
_cod_data_source_block           UiO
_cod_original_cell_volume        9996.11(88)
_cod_database_code               4517033
Electronically Stabilized Nonplanar Phenalenyl Radical and Its Planar Isomer.
Anamimoghadam, Ommid; Symes, Mark D.; Long, De-Liang; Sproules, Stephen; Cronin, Leroy; Bucher, Götz; Journal of the American Chemical Society 137 (2015) 14944–14951; doi:10.1021/jacs.5b07959

data_4129540
_publ_section_title
;
 Electronically Stabilized Nonplanar Phenalenyl Radical and Its Planar
 Isomer.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14944
_journal_page_last               14951
_journal_paper_doi               10.1021/jacs.5b07959
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C23 H13 B F4 O'
_chemical_formula_weight         392.140
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             15-06-18
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             15-06-18
_cell_angle_alpha                67.764(7)
_cell_angle_beta                 71.133(8)
_cell_angle_gamma                71.903(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0816(7)
_cell_length_b                   10.1745(8)
_cell_length_c                   11.9752(9)
_cell_volume                     842.32(13)
_refine_ls_R_factor_all          0.073
_cod_data_source_file            ja5b07959_si_002.cif
_cod_data_source_block           oa203
_cod_original_cell_volume        842.3(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               4129540
A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials.
Hisaki, Ichiro; Nakagawa, Shoichi; Ikenaka, Nobuaki; Imamura, Yutaka; Katouda, Michio; Tashiro, Motomichi; Tsuchida, Hiromu; Ogoshi, Tomoki; Sato, Hiroyasu; Tohnai, Norimitsu; Miyata, Mikiji; Journal of the American Chemical Society 138 (2016) 6617–6628; doi:10.1021/jacs.6b02968

data_4130407
_publ_section_title
;
 A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of
 C3-Symmetric \p-Conjugated Molecules: A Potential Motif of Porous Organic
 Materials.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6617
_journal_page_last               6628
_journal_paper_doi               10.1021/jacs.6b02968
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C66 H36 O12'
_chemical_formula_weight         1020.98
_space_group_IT_number           9
_space_group_name_Hall           'C -2yac'
_space_group_name_H-M_alt        'C 1 n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_H-M   'C 1 n 1'
_audit_creation_date             2016-02-10
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.5085(41)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.128(18)
_cell_length_b                   43.359(39)
_cell_length_c                   7.4073(67)
_cell_measurement_temperature    300
_cell_volume                     6464(10)
_diffrn_ambient_temperature      300
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.0000
_cod_data_source_file            ja6b02968_si_007.cif
_cod_data_source_block           T12_apo
_cod_original_sg_symbol_H-M      CN
_cod_database_code               4130407
Deciphering the Spatial Arrangement of Metals and Correlation to Reactivity in Multivariate Metal-Organic Frameworks.
Liu, Qi; Cong, Hengjiang; Deng, Hexiang; Journal of the American Chemical Society 138 (2016) 13822–13825; doi:10.1021/jacs.6b08724

data_4131034
_publ_section_title
;
 Deciphering the Spatial Arrangement of Metals and Correlation to
 Reactivity in Multivariate Metal-Organic Frameworks.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13822
_journal_page_last               13825
_journal_paper_doi               10.1021/jacs.6b08724
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C72 H39 Mg3 N6 O17.83'
_chemical_formula_weight         1346.300
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_audit_creation_date             2016-08-04
_audit_creation_method           SHELXL-2014/7
_audit_update_record             2016-08-04
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   31.848(8)
_cell_length_b                   31.848(8)
_cell_length_c                   16.883(5)
_cell_volume                     14830(7)
_refine_ls_R_factor_all          0.229
_cod_data_source_file            ja6b08724_si_014.cif
_cod_data_source_block           I
_cod_original_cell_volume        14830.1(80)
_cod_original_sg_symbol_Hall     -P_6_2
_cod_database_code               4131034
A New Solution to an Old Problem: Synthesis of Unsubstituted Poly(para-phenylene).
Abdulkarim, Ali; Hinkel, Felix; Jänsch, Daniel; Freudenberg, Jan; Golling, Florian E.; Müllen, Klaus; Journal of the American Chemical Society 138 (2016) 16208–16211; doi:10.1021/jacs.6b10254

data_4131152
_publ_section_title
;
 A New Solution to an Old Problem: Synthesis of Unsubstituted
 Poly(para-phenylene).
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16208
_journal_page_last               16211
_journal_paper_doi               10.1021/jacs.6b10254
_journal_volume                  138
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H18 Br2 O2'
_chemical_formula_sum            'C20 H18 Br2 O2'
_chemical_formula_weight         450.14
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.570(2)
_cell_length_b                   19.570(2)
_cell_length_c                   9.704(2)
_cell_measurement_temperature    173
_cell_volume                     3716.5(9)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_detector_area_resol_mean 18.4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    4.371
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            ja6b10254_si_003.cif
_cod_data_source_block           aa1
_cod_original_cell_volume        3716.5(11)
_cod_database_code               4131152
A New Solution to an Old Problem: Synthesis of Unsubstituted Poly(para-phenylene).
Abdulkarim, Ali; Hinkel, Felix; Jänsch, Daniel; Freudenberg, Jan; Golling, Florian E.; Müllen, Klaus; Journal of the American Chemical Society 138 (2016) 16208–16211; doi:10.1021/jacs.6b10254

data_4131153
_publ_section_title
;
 A New Solution to an Old Problem: Synthesis of Unsubstituted
 Poly(para-phenylene).
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16208
_journal_page_last               16211
_journal_paper_doi               10.1021/jacs.6b10254
_journal_volume                  138
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C18 H14 Br2 O2'
_chemical_formula_sum            'C18 H14 Br2 O2'
_chemical_formula_weight         422.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 101.217(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1229(10)
_cell_length_b                   12.2107(6)
_cell_length_c                   9.0045(6)
_cell_measurement_temperature    193
_cell_volume                     1631.02(18)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_detector_area_resol_mean 18.4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    4.974
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.210
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            ja6b10254_si_002.cif
_cod_data_source_block           aamoo2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131153
A New Solution to an Old Problem: Synthesis of Unsubstituted Poly(para-phenylene).
Abdulkarim, Ali; Hinkel, Felix; Jänsch, Daniel; Freudenberg, Jan; Golling, Florian E.; Müllen, Klaus; Journal of the American Chemical Society 138 (2016) 16208–16211; doi:10.1021/jacs.6b10254

data_4131154
_publ_section_title
;
 A New Solution to an Old Problem: Synthesis of Unsubstituted
 Poly(para-phenylene).
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16208
_journal_page_last               16211
_journal_paper_doi               10.1021/jacs.6b10254
_journal_volume                  138
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C32 H41 B2 O6, H'
_chemical_formula_sum            'B2 H42 O6'
_chemical_formula_weight         544.28
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 99.182(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2609(14)
_cell_length_b                   10.0529(4)
_cell_length_c                   13.4445(8)
_cell_measurement_temperature    193
_cell_volume                     3103.6(3)
_computing_publication_material  'PLATON (Spek, 2003)'
_diffrn_detector_area_resol_mean 18.4
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_reduction_process
;
;
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.120
_refine_ls_extinction_method     ' ?'
_refine_ls_hydrogen_treatment    ' ?'
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme      ?
_cod_data_source_file            ja6b10254_si_004.cif
_cod_data_source_block           aa32
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        ' H41 B2 O6, H'
_cod_database_code               4131154
Disordered Crystal Structure of 2,11-Dithia[3.3]metaparacyclophane
Kivekas, Raikko; Klinga, Martti; Almajano, Maria Pilar; Teixidor, Francesc; Casabo, Jaume; Acta Chemica Scandinavica 47 (1993) 1035–1037; doi:10.3891/acta.chem.scand.47-1035

data_1559026
_publ_section_title
;
 Disordered Crystal Structure of 2,11-Dithia[3.3]metaparacyclophane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1035
_journal_page_last               1037
_journal_paper_doi               10.3891/acta.chem.scand.47-1035
_journal_volume                  47
_journal_year                    1993
_chemical_formula_sum            'C16 H16 S2'
_chemical_formula_weight         272.43
_chemical_name_common
;
2,11-Dithia[3.3]metaparacyclophane
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 97.84(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.293(2)
_cell_length_b                   12.539(4)
_cell_length_c                   7.621(1)
_cell_volume                     690.4(3)
_diffrn_ambient_temperature      295
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.035
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             288
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1179
_refine_ls_R_factor_gt           0.087
_refine_ls_wR_factor_gt          0.080
_cod_data_source_file            Acta-Chem-Scand-1993-47-1035.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559026