LMucko/crystallography-open-database huggingface dataset:
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104444
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.455160(10)
_cell_length_b                   10.455160(10)
_cell_length_c                   6.341260(7)
_cell_volume                     600.2989
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      250
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.897
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.905
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47506
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        4.001
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1610
_pd_proc_ls_prof_wR_expected     0.1581
_pd_proc_ls_prof_wR_factor       0.2368
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.1031
_refine_ls_shift/su_mean         0.3041
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t250
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104444
Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~ (<i>x</i> {łeq} 0.1)
Sławiński, W.; Przeniosło, R.; Sosnowska, I.; Bieringer, M.; Margiolaki, I.; Suard, E.; Acta Crystallographica Section B 65 (2009) 535–542; doi:10.1107/S0108768109025300

data_2104445
_publ_section_title
;
 Modulation of atomic positions in CaCu~<i>x~</i>Mn~7{-~<i>x</i>}O~12~
 (<i>x</i> {\/leq} 0.1)
;
_journal_coeditor_code           SN5079
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              535
_journal_page_last               542
_journal_paper_doi               10.1107/S0108768109025300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ca Mn7 O12'
_chemical_formula_weight         616.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   10.457920(10)
_cell_length_b                   10.457920(10)
_cell_length_c                   6.341941(7)
_cell_volume                     600.6804(10)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'ESRF ID-31'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39996
_exptl_absorpt_coefficient_mu    12.897
_exptl_crystal_density_diffrn    5.1256
_exptl_crystal_F_000             873
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.001
_pd_meas_2theta_range_max        47.905
_pd_meas_2theta_range_min        0.400
_pd_meas_number_of_points        47506
_pd_proc_2theta_range_inc        0.001
_pd_proc_2theta_range_max        40.999
_pd_proc_2theta_range_min        4.001
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1610
_pd_proc_ls_prof_wR_expected     0.1581
_pd_proc_ls_prof_wR_factor       0.2368
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.1031
_refine_ls_shift/su_mean         0.3041
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5079.cif
_cod_data_source_block           t293
_cod_original_cell_volume        600.6804
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca1 Mn7 O12'
_cod_database_code               2104445
Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures
Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen; Acta Crystallographica Section B 65 (2009) 576–586; doi:10.1107/S0108768109027177

data_2104448
_publ_section_title
;
 Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low
 temperatures
;
_journal_coeditor_code           SN5085
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              576
_journal_page_last               586
_journal_paper_doi               10.1107/S0108768109027177
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ba F4 Mg'
_chemical_formula_weight         237.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.118990(10)
_cell_length_b                   14.46260(6)
_cell_length_c                   5.81151(3)
_cell_measurement_temperature    10
_cell_volume                     346.199(2)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      10
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3995
_exptl_absorpt_coefficient_mu    2.483
_exptl_crystal_density_diffrn    4.5578
_exptl_crystal_F_000             416
_pd_block_diffractogram_id       BaMgF410K
_pd_instr_location
;
ID31, ESRF, Grenoble, France
;
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        30.966
_pd_meas_2theta_range_min        1.002
_pd_meas_number_of_points        14983
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        22.998
_pd_proc_2theta_range_min        2.002
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1154
_pd_proc_ls_prof_wR_expected     0.1059
_pd_proc_ls_prof_wR_factor       0.1776
_pd_spec_mounting                '7mm diameter quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_constraints    1
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0450
_refine_ls_shift/su_mean         0.0049
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5085.cif
_cod_data_source_block           BaMgF410K
_cod_original_cell_volume        346.199(3)
_cod_original_sg_symbol_Hall     'C -2x;-2yc;2zc'
_cod_original_formula_sum        'Ba1 F4 Mg1'
_cod_database_code               2104448
Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low temperatures
Posse, Jose Maria; Grzechnik, Andrzej; Friese, Karen; Acta Crystallographica Section B 65 (2009) 576–586; doi:10.1107/S0108768109027177

data_2104449
_publ_section_title
;
 Ternary fluorides Ba<i>M</i>F~4~ (<i>M</i> = Zn, Mg and Mn) at low
 temperatures
;
_journal_coeditor_code           SN5085
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              576
_journal_page_last               586
_journal_paper_doi               10.1107/S0108768109027177
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Ba F4 Zn'
_chemical_formula_weight         278.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.19057(2)
_cell_length_b                   14.51281(6)
_cell_length_c                   5.83568(3)
_cell_measurement_temperature    10
_cell_volume                     354.908(3)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      10
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3995
_exptl_absorpt_coefficient_mu    3.734
_exptl_crystal_density_diffrn    5.2144
_exptl_crystal_F_000             488
_pd_block_diffractogram_id       BaZnF410K
_pd_instr_location
;
ID31, ESRF, Granoble, France
;
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        30.966
_pd_meas_2theta_range_min        1.002
_pd_meas_number_of_points        14983
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        22.998
_pd_proc_2theta_range_min        2.002
_pd_proc_ls_background_function  'Manual background'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.1288
_pd_proc_ls_prof_wR_expected     0.1114
_pd_proc_ls_prof_wR_factor       0.2012
_pd_spec_mounting                '7mm diameter quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_number_constraints    1
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.0281
_refine_ls_shift/su_mean         0.0085
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            sn5085.cif
_cod_data_source_block           BaZnF410K2
_cod_original_sg_symbol_Hall     'C -2x;-2yc;2zc'
_cod_original_formula_sum        'Ba1 F4 Zn1'
_cod_database_code               2104449
The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide
Tsirelson, Vladimir G.; Shishkina, Anastasia V.; Stash, Adam I.; Parsons, Simon; Acta Crystallographica Section B 65 (2009) 647–658; doi:10.1107/S0108768109028821

data_2104474
_publ_section_title
;
 The experimental and theoretical QTAIMC study of the atomic and
 molecular interactions in dinitrogen tetroxide
;
_journal_coeditor_code           SO5026
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              647
_journal_page_last               658
_journal_paper_doi               10.1107/S0108768109028821
_journal_volume                  65
_journal_year                    2009
_space_group_IT_number           204
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   7.75290(10)
_cell_length_b                   7.75290(10)
_cell_length_c                   7.75290(10)
_computing_structure_refinement
;
Protas, J. (1997). MOLDOS97/MOLLY IBM PC-DOS
;
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         469
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    calc w2 = q/[s^2^(Fo^2^) + (0.05 P)^2^ + 0.50 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 4.5
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.023
_cod_data_source_file            so5026.cif
_cod_data_source_block           Imult
_cod_depositor_comments
;
 Adding cell constants, Z number and symmetry operators from COD entry
 2104473 since these entries seem to describe the same experimental data
 but with different refinement methods applied.

 Antanas Vaitkus, 2016-02-04
;
_cod_database_code               2104474
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_2104476
_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 H36 O6 Sn'
_chemical_formula_sum            'C32 H36 O6 Sn'
_chemical_formula_weight         635.30
_chemical_name_systematic
;
Di-n-butyl-bis(2-naphthoxyacetato-O,O')-tin(iv)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.062(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.17(2)
_cell_length_b                   5.031(3)
_cell_length_c                   17.719(10)
_cell_measurement_temperature    298(2)
_cell_volume                     2944(3)
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1304
_cod_data_source_file            bk5088.cif
_cod_data_source_block           AXIYUB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_database_code               2104476
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_2104477
_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         'C16 H14 Cr2 O4 Se'
_chemical_formula_sum            'C16 H14 Cr2 O4 Se'
_chemical_formula_weight         453.23
_chemical_name_systematic
(mu(2)-Selenido)-tetracarbonyl-bis(eta(5)-methyl-cyclopentadienyl)-di-chromium
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.462(2)
_cell_length_b                   8.0690(16)
_cell_length_c                   21.116(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1738.0(6)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_F_000             896
_cod_data_source_file            bk5088.cif
_cod_data_source_block           AZERUS
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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        1738.1(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2104477
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_2104478
_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         'C54 H68 N8 Ni3 O8, F12 P2'
_chemical_formula_sum            'C54 H68 F12 N8 Ni3 O8 P2'
_chemical_formula_weight         1423.24
_chemical_name_systematic
;

bis(mu(2)-Acetato-O,O')-bis(mu(2)-2-(n-propyliminomethyl)-4-methyl-6-
((bis(pyridin-2-ylmethyl)amino)methylphenolato)-bis(methanol)-tri-nickel(ii)
bis(hexafluorophosphate
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   36.282
_cell_length_b                   54.429
_cell_length_c                   13.198
_cell_measurement_temperature    298(2)
_cell_volume                     26063.318
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             11744
_cod_data_source_file            bk5088.cif
_cod_data_source_block           BENWIB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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        26063
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               2104478
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_2104479
_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            'C24 H30 N3 P'
_chemical_formula_weight         391.48
_chemical_name_systematic
;
tris(N-Ethylphenylamino)phosphine.
;
_space_group_IT_number           159
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   13.085
_cell_length_b                   13.085
_cell_length_c                   14.672(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2175.5(12)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             840
_cod_data_source_file            bk5088.cif
_cod_data_source_block           BIJKIP
_cod_original_cell_volume        2175
_cod_original_sg_symbol_H-M      P31c
_cod_database_code               2104479