LMucko/crystallography-open-database huggingface dataset:
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104555
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C32 H30 Co2 Cr Gd N8 O12 '
_chemical_formula_sum            'C32 H30 Co2 Cr Gd N8 O12'
_chemical_formula_weight         1045.8
_chemical_name_systematic
;
catena-(tetrakis(mu(3)-2,6-bis(acetylacetato)pyridine)octakis(mu(2)-cyano)-
hexadeca-aqua-tetracyano-di-chromium-tetra-cobalt-di-lanthanum
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      118
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.636(2)
_cell_length_b                   10.636
_cell_length_c                   16.878(2)
_cell_measurement_reflns_used    4915
_cell_measurement_temperature    183.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1909.3(4)
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       Block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_cod_data_source_file            bk5088.cif
_cod_data_source_block           SEWYAV
_cod_original_cell_volume        1909.3(6)
_cod_original_sg_symbol_H-M      P-4n2
_cod_original_formula_sum        'C32 H30 Co2 Cr Gd N8 O12 '
_cod_database_code               2104555
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104556
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C40 H40 Fe N2 P Pd, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C41 H42 Cl2 F6 Fe N2 P Pd Sb'
_chemical_formula_weight         1062.64
_chemical_name_systematic
;
?
;
_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                 92.1260(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.281(7)
_cell_length_b                   15.338(10)
_cell_length_c                   13.684(9)
_cell_volume                     2156(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens SMART PLATFORM'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.26
_cod_data_source_file            bk5088.cif
_cod_data_source_block           TEJCAN
_cod_original_cell_volume        2156
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               2104556
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104557
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety
'C24 H20 As, C6 H12 Cl4 N3 O3 Pt2, 0.5(C5 H12)'
_chemical_formula_sum            'C32.5 H38 As Cl4 N3 O3 Pt2'
_chemical_formula_weight         1125.6
_chemical_name_systematic
;
Tetraphenylarsonium tris(mu(2)-acetamidato)-tetrachloro-di-platinum(ii)
pentane solvate

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.322(2)
_cell_angle_beta                 97.420(2)
_cell_angle_gamma                105.320(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6244(3)
_cell_length_b                   14.6244(5)
_cell_length_c                   15.3213(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1766.29(11)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.010
_cod_data_source_file            bk5088.cif
_cod_data_source_block           UCUNOW
_cod_original_cell_volume        1766.28(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104557
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104558
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C23 H14 F6 O5 S2'
_chemical_formula_sum            'C23 H14 F6 O5 S2'
_chemical_formula_weight         548.47
_chemical_melting_point          174
_chemical_name_common            (R)-Binaphthyl-Tf2,OH
_chemical_name_systematic
;
(R)-2-(bis(Trifluoromethanesulfonato)methyl)-2'-hydroxy-1,1'-binaphthalene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.0791(18)
_cell_length_b                   15.672(3)
_cell_length_c                   36.082(8)
_cell_measurement_temperature    223(2)
_cell_volume                     4568.5(17)
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_cod_data_source_file            bk5088.cif
_cod_data_source_block           VENPOU
_cod_original_cell_volume        4568.6(17)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2104558
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104559
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'C28 H48 N2 O4'
_chemical_formula_weight         476.68
_chemical_name_systematic
;
meso-2,2,7,7-Tetramethyl-4,5-bis(1,4,4-trimethyl-3-oxopent-1-en-1-ylamino)-
octane-3,6-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.894(8)
_cell_angle_beta                 102.044(9)
_cell_angle_gamma                106.543(9)
_cell_formula_units_Z            1
_cell_length_a                   6.6270(8)
_cell_length_b                   10.9970(2)
_cell_length_c                   11.6060(2)
_cell_measurement_reflns_used    2803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.40
_cell_volume                     775.29(11)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             262
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_cod_data_source_file            bk5088.cif
_cod_data_source_block           VIMBID
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        775.29(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104559
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104560
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C13 H12 O'
_chemical_formula_sum            'C13 H12 O'
_chemical_formula_weight         184.23
_chemical_name_systematic        2-Biphenylmethanol
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.74(3)
_cell_angle_beta                 84.36(3)
_cell_angle_gamma                68.50(3)
_cell_formula_units_Z            4
_cell_length_a                   9.644(2)
_cell_length_b                   10.568(2)
_cell_length_c                   11.065(3)
_cell_measurement_temperature    293
_cell_volume                     1016.9(5)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  KM-4
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_cod_data_source_file            bk5088.cif
_cod_data_source_block           ZENVAP01
_cod_original_cell_volume        1017(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104560
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104561
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C24 H22 N2 O4 S2 Ti'
_chemical_formula_sum            'C24 H22 N2 O4 S2 Ti'
_chemical_formula_weight         514.46
_chemical_name_systematic
;
bis(4-Mercaptophenoxy)-bis(2-pyridylmethoxy)-titanium
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.405(3)
_cell_angle_beta                 90.340(3)
_cell_angle_gamma                99.668(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4060(13)
_cell_length_b                   10.4494(16)
_cell_length_c                   14.278(2)
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.47
_cell_volume                     1196.0(3)
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.08
_cod_data_source_file            bk5088.cif
_cod_data_source_block           CIBLOP
_cod_original_cell_volume        1195.9(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104561
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104562
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C32 H18 F4 '
_chemical_formula_sum            'C32 H18 F4'
_chemical_formula_weight         478.49
_chemical_name_systematic
;
6,6,12,12-Tetrafluoro-2,8-diphenyl-6,12-dihydroindeno(1,2-b)fluorene
;
_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                102.48(2)
_cell_angle_beta                 98.16(2)
_cell_angle_gamma                105.538(18)
_cell_formula_units_Z            1
_cell_length_a                   9.1271(18)
_cell_length_b                   11.004(3)
_cell_length_c                   5.916(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.3
_cell_volume                     546.2(3)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             246.00
_cod_data_source_file            bk5088.cif
_cod_data_source_block           CIWFEU
_cod_original_cell_volume        546.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32 H18 F4 '
_cod_database_code               2104562
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104563
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C36 H16 F10 O2 '
_chemical_formula_sum            'C36 H16 F10 O2'
_chemical_formula_weight         670.51
_chemical_name_systematic
;
6,6,12,12-Tetrafluoro-bis-2,8-bis(4-trifluoroacetyl)phenyl)-6,12-
dihydroindeno(1,2-b)fluorene
;
_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                99.46(7)
_cell_angle_beta                 98.38(10)
_cell_angle_gamma                79.63(5)
_cell_formula_units_Z            1
_cell_length_a                   9.698(9)
_cell_length_b                   14.930(6)
_cell_length_c                   4.881(8)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      16.1
_cell_volume                     680.8(13)
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             338.00
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_cod_data_source_file            bk5088.cif
_cod_data_source_block           CIWGAR
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H16 F10 O2 '
_cod_database_code               2104563
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104564
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C21 H31 N5 O6'
_chemical_formula_sum            'C21 H31 N5 O6'
_chemical_formula_weight         449.51
_chemical_name_systematic
;t-Butyl-1-(t-butoxycarbonylhydrazino)-2-(4-nitrophenylhydrazono)cyclopentane-1-
carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.6480(10)
_cell_angle_beta                 80.5070(10)
_cell_angle_gamma                71.0880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1937(5)
_cell_length_b                   11.5288(6)
_cell_length_c                   12.5921(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     1245.22(12)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             480
_cod_data_source_file            bk5088.cif
_cod_data_source_block           DICREN
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104564
Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
Marsh, Richard E.; Acta Crystallographica Section B 65 (2009) 782–783; doi:10.1107/S0108768109046448

data_2104565
_publ_section_title
;
 Space groups <i>P</i>1 and <i>Cc</i>: how are they doing?
;
_journal_coeditor_code           BK5088
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1107/S0108768109046448
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         '2(C12 H16 N8 Zn), C6 H8 Mo8 N4 O26, 6(H2 O)'
_chemical_formula_sum            'C30 H52 Mo8 N20 O32 Zn2'
_chemical_formula_weight         2103.18
_chemical_name_systematic
;
bis(tetrakis(Imidazole)-zinc)bis(mu-4-oxo)-tetrakis(mu-3-oxo)-
hexakis(mu-2-oxo)-tetradecaoxo-bis(imidazole)-octa-molybdenum hexahydrate
;
_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                68.923(4)
_cell_angle_beta                 83.075(4)
_cell_angle_gamma                86.064(4)
_cell_formula_units_Z            1
_cell_length_a                   10.620(3)
_cell_length_b                   10.801(3)
_cell_length_c                   14.555(5)
_cell_measurement_temperature    295(2)
_cell_volume                     1545.9(8)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_cod_data_source_file            bk5088.cif
_cod_data_source_block           DIHXUO
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_cell_volume        1545.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2104565