LMucko/crystallography-open-database huggingface dataset:
Water-based synthesis and characterisation of a new Zr-MOF with a unique inorganic building unit.
Waitschat, S.; Reinsch, H.; Stock, N.; Chemical communications (Cambridge, England) 52 (2016) 12698–12701; doi:10.1039/c6cc06287c

data_7125040
_publ_section_title
;
 Water-based synthesis and characterisation of a new Zr-MOF with a unique
 inorganic building unit.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12698
_journal_page_last               12701
_journal_paper_doi               10.1039/c6cc06287c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C44.16 N8 O76 Zr12'
_chemical_formula_weight         2952.97
_chemical_name_mineral           CAU-22
_chemical_name_systematic        CAU-22
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_update_record
;
2016-07-26 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 84.1730(30)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   21.28954(73)
_cell_length_b                   14.55846(52)
_cell_length_c                   8.10658(33)
_cell_volume                     2499.59(16)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE Stadi P Cu Ka1'
_diffrn_radiation_wavelength     1.540598
_cod_data_source_file            c6cc06287c2.cif
_cod_data_source_block           structure
_cod_original_cell_volume        2499.59(15)
_cod_original_sg_symbol_H-M      C2/M
_cod_original_formula_sum        ' C44.16 N8 O76 Zr12 '
_cod_database_code               7125040
The functionalization of a cascade of C(sp(2))-H/C(sp(3))-H bonds: synthesis of fused dihydropyrazoles via visible-light photoredox catalysis.
Cheng, Jian; Xu, Pan; Li, Weipeng; Cheng, Yixiang; Zhu, Chengjian; Chemical communications (Cambridge, England) 52 (2016) 11901–11904; doi:10.1039/c6cc06410h

data_7125047
_publ_section_title
;
 The functionalization of a cascade of C(sp(2))-H/C(sp(3))-H bonds:
 synthesis of fused dihydropyrazoles via visible-light photoredox
 catalysis.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11901
_journal_page_last               11904
_journal_paper_doi               10.1039/c6cc06410h
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C19 H24 N2 O5'
_chemical_formula_weight         360.400
_chemical_name_systematic        1
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2016-04-05
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-09 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.211(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.590(2)
_cell_length_b                   8.3056(13)
_cell_length_c                   17.163(3)
_cell_volume                     1780.5(5)
_refine_ls_R_factor_all          0.177
_cod_data_source_file            c6cc06410h1.cif
_cod_data_source_block           20160226zy001_0
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7125047
Trimorphism of N-methylurea: crystal structures, phase transitions and thermodynamic stabilities
Baaklini, G.; Gbabode, G.; Clevers, S.; Négrier, P.; Mondieig, D.; Coquerel, G.; CrystEngComm 18 (2016) 4772–; doi:10.1039/C6CE00652C

data_7236167
_publ_section_title
;
 Trimorphism of N-methylurea: crystal structures, phase transitions and
 thermodynamic stabilities
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4772
_journal_paper_doi               10.1039/C6CE00652C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C2 H6 N2 O'
_chemical_formula_weight         74.09
_chemical_name_common            'methyl urea'
_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'
_audit_creation_date             'Feb 17 23:25:48 2016'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
2016-03-11 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.418(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6147(6)
_cell_length_b                   6.5781(12)
_cell_length_c                   12.9004(16)
_cell_measurement_temperature    223(1)
_cell_measurement_theta_max      63
_cell_measurement_theta_min      13
_cell_volume                     391.59(10)
_diffrn_ambient_temperature      223(1)
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  'curved quartz'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'powder sample'
_exptl_crystal_recrystallization_method 'From the Melt'
_refine_ls_wR_factor_gt          0.0731
_cod_data_source_file            c6ce00652c2.cif
_cod_data_source_block           Rietveld223c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_cell_volume        391.6(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236167
Trimorphism of N-methylurea: crystal structures, phase transitions and thermodynamic stabilities
Baaklini, G.; Gbabode, G.; Clevers, S.; Négrier, P.; Mondieig, D.; Coquerel, G.; CrystEngComm 18 (2016) 4772–; doi:10.1039/C6CE00652C

data_7236168
_publ_section_title
;
 Trimorphism of N-methylurea: crystal structures, phase transitions and
 thermodynamic stabilities
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4772
_journal_paper_doi               10.1039/C6CE00652C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C2 H6 N2 O'
_chemical_formula_weight         74.09
_chemical_name_common            'methyl urea'
_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'
_audit_creation_date             'Feb 17 23:25:48 2016'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
2016-03-11 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.007(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6604(3)
_cell_length_b                   7.4079(7)
_cell_length_c                   10.4566(6)
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      63
_cell_measurement_theta_min      12
_cell_volume                     360.78(5)
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_monochromator  'curved quartz'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.540562
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'powder sample'
_exptl_crystal_recrystallization_method 'From the Melt'
_refine_ls_wR_factor_gt          0.1058
_cod_data_source_file            c6ce00652c2.cif
_cod_data_source_block           Rietveld100
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_cell_volume        360.78(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236168
Control of the reversibility during boronic ester formation: application to the construction of ferrocene dimers and trimers.
Ono, Kosuke; Tohyama, Yohei; Uchikura, Tatsuhiro; Kikuchi, Yuji; Fujii, Kotaro; Uekusa, Hidehiro; Iwasawa, Nobuharu; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2370–2376; doi:10.1039/c6dt04845e

data_7702126
_publ_section_title
;
 Control of the reversibility during boronic ester formation: application
 to the construction of ferrocene dimers and trimers.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2370
_journal_page_last               2376
_journal_paper_doi               10.1039/c6dt04845e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C26 H26 B2 Fe O4'
_chemical_formula_weight         479.96
_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'
_audit_creation_date             2011-03-03T18:16
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2012-02-28 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                100.4774(35)
_cell_angle_beta                 99.7785(18)
_cell_angle_gamma                107.4466(20)
_cell_formula_units_Z            2
_cell_length_a                   10.6429(5)
_cell_length_b                   15.1158(10)
_cell_length_c                   7.5906(4)
_cell_volume                     1112.30(11)
_computing_structure_refinement  GSAS
_pd_block_id                     2011-03-03T18:16|hetero||
_pd_phase_name
'from C:/data/powder/CREST/Polymer/Rietveld/Tohyama01_Best.cif'
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_restraints     222
_refine_ls_shift/su_max          0.29
_refine_ls_shift/su_mean         0.03
_cod_data_source_file            c6dt04845e2.cif
_cod_data_source_block           hetero_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' 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 (193 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' 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 (230 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1112.30(14)
_cod_database_code               7702126
A Single-Crystal X-Ray Diffraction Study of Sr2Nb5O9
Svensson, Gunnar; Kohler, Jurgen; Simon, Arndt; Acta Chemica Scandinavica 46 (1992) 244–248; doi:10.3891/acta.chem.scand.46-0244

data_1559128
_publ_section_title
;
 A Single-Crystal X-Ray Diffraction Study of Sr2Nb5O9
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              244
_journal_page_last               248
_journal_paper_doi               10.3891/acta.chem.scand.46-0244
_journal_volume                  46
_journal_year                    1992
_chemical_formula_moiety         'Nb5 O9, 2(Sr)'
_chemical_formula_sum            'Nb5 O9 Sr2'
_chemical_formula_weight         783.76
_chemical_name_common
;
Sr2Nb5O9
;
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   4.1409(5)
_cell_length_b                   4.1409(5)
_cell_length_c                   12.044(2)
_cell_volume                     206.52(5)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    18.771
_exptl_crystal_density_diffrn    6.30
_exptl_crystal_F_000             353
_refine_ls_number_parameters     25
_refine_ls_number_reflns         226
_refine_ls_R_factor_gt           0.025
_refine_ls_wR_factor_gt          0.022
_cod_data_source_file            Acta-Chem-Scand-1992-46-244.cif
_cod_data_source_block           1
_cod_original_cell_volume        206.52(6)
_cod_database_code               1559128
Facile synthesis of annulated heterocyclic benzo[kl]acridine derivatives via one-pot N–H/C–H coupling
Zagranyarski, Yulian; Skabeev, Artem; Ma, Yingjie; Müllen, Klaus; Li, Chen; Organic Chemistry Frontiers 3 (2016) 1520–; doi:10.1039/C6QO00371K

data_1553501
_publ_section_title
;
 Facile synthesis of annulated heterocyclic benzo[kl]acridine derivatives
 via one-pot N--H/C--H coupling
;
_journal_issue                   11
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1520
_journal_paper_doi               10.1039/C6QO00371K
_journal_volume                  3
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C24 H15 N'
_chemical_formula_sum            'C24 H15 N'
_chemical_formula_weight         317.37
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8217(3)
_cell_length_b                   10.1093(6)
_cell_length_c                   31.140(2)
_cell_measurement_temperature    193
_cell_volume                     1517.89(16)
_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    0.080
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_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            c6qo00371k2.cif
_cod_data_source_block           bbaa
_cod_original_cell_volume        1517.87(16)
_cod_database_code               1553501
Facile synthesis of annulated heterocyclic benzo[kl]acridine derivatives via one-pot N–H/C–H coupling
Zagranyarski, Yulian; Skabeev, Artem; Ma, Yingjie; Müllen, Klaus; Li, Chen; Organic Chemistry Frontiers 3 (2016) 1520–; doi:10.1039/C6QO00371K

data_1553502
_publ_section_title
;
 Facile synthesis of annulated heterocyclic benzo[kl]acridine derivatives
 via one-pot N--H/C--H coupling
;
_journal_issue                   11
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1520
_journal_paper_doi               10.1039/C6QO00371K
_journal_volume                  3
_journal_year                    2016
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C22 H13 N S'
_chemical_formula_sum            'C22 H13 N S'
_chemical_formula_weight         323.39
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   ' ?'
_atom_sites_solution_primary     ' ?'
_atom_sites_solution_secondary   ' ?'
_audit_update_record
;
2016-07-19 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3471(9)
_cell_length_b                   11.2916(8)
_cell_length_c                   8.0242(4)
_cell_measurement_temperature    193
_cell_volume                     1481.15(15)
_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    0.219
_exptl_absorpt_correction_type   ' ?'
_exptl_crystal_colour            ' ?'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       ' ?'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_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            c6qo00371k2.cif
_cod_data_source_block           bqpt
_cod_database_code               1553502
Towards improved explosives with a high performance: N-(3,5-dinitro-1H-pyrazol-4-yl)-1H-tetrazol-5-amine and its salts
Zhang, Man; Gao, Huiqi; Li, Chuan; Fu, Wei; Tang, Liwei; Zhou, Zhiming; Journal of Materials Chemistry A 5 (2017) 1769–; doi:10.1039/C6TA07740D

data_7236361
_publ_section_title
;
 Towards improved explosives with a high performance:
 N-(3,5-dinitro-1H-pyrazol-4-yl)-1H-tetrazol-5-amine and its salts
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              1769
_journal_paper_doi               10.1039/C6TA07740D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C6 H17 N17 O5'
_chemical_formula_weight         407.370
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2016-01-13
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-25 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 97.28(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   9.771(2)
_cell_length_b                   7.0600(14)
_cell_length_c                   23.868(5)
_cell_volume                     1633.2(6)
_refine_ls_R_factor_all          0.084
_cod_data_source_file            c6ta07740d2.cif
_cod_data_source_block           bl-17
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7236361
Calcium-mediated one-pot preparation of isoxazoles with deuterium incorporation
Ledovskaya, Maria S.; Rodygin, Konstantin S.; Ananikov, Valentine P.; Organic Chemistry Frontiers 5 (2018) 226–; doi:10.1039/C7QO00705A

data_1553880
_publ_section_title
;
 Calcium-mediated one-pot preparation of isoxazoles with deuterium
 incorporation
;
_journal_issue                   2
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              226
_journal_paper_doi               10.1039/C7QO00705A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_sum            'C10 H8 Cl N O2'
_chemical_formula_weight         209.620
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2017-03-24
_audit_creation_method           'Olex2 1.2'
_audit_update_record
;
2017-03-30 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 89.074(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   3.8516(2)
_cell_length_b                   11.2844(4)
_cell_length_c                   21.4208(8)
_cell_volume                     930.89(7)
_refine_ls_R_factor_all          0.058
_cod_data_source_file            c7qo00705a2.cif
_cod_data_source_block           103-5570-4610_l
_cod_original_cell_volume        930.9(1)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               1553880