LMucko/crystallography-open-database huggingface dataset:
1-(2-Pyridyl)ethan-1-one (8-quinolyl)hydrazone and 1-(1H-pyrrol-2-yl)ethan-1-one (8-quinolyl)hydrazone
Lynch, Daniel E.; McClenaghan, Ian; Acta Crystallographica, Section C 58 (2002) o642–o644; doi:10.1107/S0108270102017109

data_2013030
_publ_section_title
;
1-(2-Pyridyl)ethan-1-one (8-quinolyl)hydrazone and
1-(1H-pyrrol-2-yl)ethan-1-one (8-quinolyl)hydrazone
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o642
_journal_page_last               o644
_journal_paper_doi               10.1107/S0108270102017109
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C15 H14 N4'
_chemical_formula_sum            'C15 H14 N4'
_chemical_formula_weight         250.30
_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_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.690(2)
_cell_length_b                   5.5066(11)
_cell_length_c                   21.363(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1257.5(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.322
_cod_original_sg_symbol_Hall     P2c-2ac
_cod_database_code               2013030
Neutron powder-profile study of chlorofluoromethane
Binbrek, Omar S.; Torrie, Bruce H.; Swainson, Ian P.; Acta Crystallographica Section C 58 (2002) o672–o674; doi:10.1107/S0108270102017328

data_2013049
_publ_section_title
;
 Neutron powder-profile study of chlorofluoromethane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o672
_journal_page_last               o674
_journal_paper_doi               10.1107/S0108270102017328
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C H2 Cl F'
_chemical_formula_moiety         'C H2 Cl F'
_chemical_formula_structural     'C H2 Cl F'
_chemical_formula_sum            'C H2 Cl F'
_chemical_formula_weight         68.48
_chemical_melting_point          140.2
_chemical_name_common            'HCFC 31'
_chemical_name_systematic
;
Chlorofluoromethane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.205(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7676(6)
_cell_length_b                   4.1477(3)
_cell_length_c                   5.0206(5)
_cell_measurement_temperature    30
_cell_measurement_theta_max      58.5
_cell_measurement_theta_min      2.5
_cell_volume                     133.87(2)
_computing_cell_refinement       'CRYSFIRE (Shirley, 1999)'
_computing_data_collection       'local program'
_computing_data_reduction        'GENIE (Rutherford Appleton Laboratory, 1986)'
_computing_molecular_graphics    GSAS
_computing_publication_material  GSAS
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 1989)'
_computing_structure_solution    'packing program (Williams, 1981)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  DUALSPEC
_diffrn_radiation_monochromator  Si(531)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.32790(4)
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.71
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     35
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_cod_data_source_file            sk1582.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        133.88(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2013049
LiInSiO~4~: a new monovalent–trivalent olivine
Redhammer, G. J.; Roth, G.; Acta Crystallographica, Section C 59 (2003) i38–i40; doi:10.1107/S0108270103006346

data_2013357
_publ_section_title
;
LiInSiO~4~: a new monovalent--trivalent olivine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i38
_journal_page_last               i40
_journal_paper_doi               10.1107/S0108270103006346
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'Li In Si O4'
_chemical_formula_sum            'In Li O4 Si'
_chemical_formula_weight         213.85
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2ab'
_space_group_name_H-M_alt        'P b n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8448(9)
_cell_length_b                   10.5043(19)
_cell_length_c                   6.0634(13)
_cell_measurement_temperature    293(2)
_cell_volume                     308.57(10)
_database_code_amcsd             0010325
_exptl_crystal_density_diffrn    4.603
_cod_database_code               2013357
_amcsd_formula_title             LiInSiO4
Ca~2~MgWO~6~ from neutron and X-ray powder data
Yang, Jae Ho; Choo, Woong Kil; Lee, Chang Hee; Acta Crystallographica, Section C 59 (2003) i86–i88; doi:10.1107/S0108270103011934

data_2013468
_publ_section_title
;
Ca~2~MgWO~6~ from neutron and X-ray powder data
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i86
_journal_page_last               i88
_journal_paper_doi               10.1107/S0108270103011934
_journal_volume                  59
_journal_year                    2003
_chemical_formula_analytical     'W O6 Ca2 Mg'
_chemical_formula_iupac          'Ca2 Mg W O6'
_chemical_formula_moiety         'W O6 Ca2 Mg'
_chemical_formula_structural     'W O6 Ca2 Mg'
_chemical_formula_sum            'Ca2 Mg O6 W'
_chemical_formula_weight         384.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.41990(10)
_cell_length_b                   5.54790(10)
_cell_length_c                   7.7147(2)
_cell_measurement_temperature    293
_cell_volume                     231.972(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    5.5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013468
Ca~2~MgWO~6~ from neutron and X-ray powder data
Yang, Jae Ho; Choo, Woong Kil; Lee, Chang Hee; Acta Crystallographica, Section C 59 (2003) i86–i88; doi:10.1107/S0108270103011934

data_2013469
_publ_section_title
;
Ca~2~MgWO~6~ from neutron and X-ray powder data
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i86
_journal_page_last               i88
_journal_paper_doi               10.1107/S0108270103011934
_journal_volume                  59
_journal_year                    2003
_chemical_formula_analytical     'W O6 Ca2 Mg'
_chemical_formula_iupac          'Ca2 Mg W O6'
_chemical_formula_moiety         'W O6 Ca2 Mg'
_chemical_formula_structural     'W O6 Ca2 Mg'
_chemical_formula_sum            'Ca2 Mg O6 W'
_chemical_formula_weight         384.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.41990(10)
_cell_length_b                   5.54790(10)
_cell_length_c                   7.7147(2)
_cell_measurement_temperature    293
_cell_volume                     231.972(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    5.5
_cod_duplicate_entry             2013468
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013469
Superstructure of α-phase potassium nitrate
Adiwidjaja, Gunadi; Pohl, Dieter; Acta Crystallographica, Section C 59 (2003) i139–i140; doi:10.1107/S0108270103025277

data_2013633
_publ_section_title
;
Superstructure of \a-phase potassium nitrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i139
_journal_page_last               i140
_journal_paper_doi               10.1107/S0108270103025277
_journal_volume                  59
_journal_year                    2003
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'K N O3'
_chemical_formula_moiety         'K N O3'
_chemical_formula_sum            'K N O3'
_chemical_formula_weight         101.11
_chemical_name_common            'potassium nitrate'
_chemical_name_mineral           Niter
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.825(6)
_cell_length_b                   18.351(10)
_cell_length_c                   6.435(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1278.3(12)
_database_code_amcsd             0010326
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.101
_cod_database_code               2013633
Lanthanum indium oxide from X-ray powder diffraction
Park, Hyun Min; Lee, Hwack Joo; Park, Sang Hyun; Yoo, Han Ill; Acta Crystallographica Section C 59 (2003) i131–i132; doi:10.1107/S0108270103024806

data_2013696
_publ_section_title
;
 Lanthanum indium oxide from X-ray powder diffraction
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i131
_journal_page_last               i132
_journal_paper_doi               10.1107/S0108270103024806
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'La In O3'
_chemical_formula_moiety         'In La O3'
_chemical_formula_structural     'La In O3'
_chemical_formula_sum            'In La O3'
_chemical_formula_weight         301.73
_chemical_name_systematic
;
Lanthanum Indium Oxide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.94040(10)
_cell_length_b                   8.21580(10)
_cell_length_c                   5.72290(10)
_cell_measurement_temperature    295
_cell_volume                     279.307(8)
_computing_cell_refinement       'FULLPROF98 (Carvajal, 2000))'
_computing_data_collection       'D/max-B Software (Rigaku Corporation, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  FULLPROF98
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku D/max-B'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    180.73
_exptl_absorpt_correction_T_max  none
_exptl_absorpt_correction_T_min  none
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    7.173
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.81
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     30
_refine_ls_R_factor_all          0.0304
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            sq1033.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_database_code               2013696
In~1.06~Ho~0.94~Ge~2~O~7~: a thortveitite-type compound
Juarez-Arellano, Erick A.; Rosales, Ivonne; Oliver, Alicia; Ruvalcaba, Jose Luis; Carbonio, Raul E.; Bucio, Lauro; Orozco, Eligio; Acta Crystallographica Section C 60 (2004) i14–i16; doi:10.1107/S0108270103029056

data_2013810
_publ_section_title
;
 In~1.06~Ho~0.94~Ge~2~O~7~: a thortveitite-type compound
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i14
_journal_page_last               i16
_journal_paper_doi               10.1107/S0108270103029056
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'In1.06 Ho0.94 Ge2 O7'
_chemical_formula_moiety         'Ge2 Ho1 In1 O7'
_chemical_formula_structural     'In1 Ho1 Ge2 O7'
_chemical_formula_sum            'Ge2 Ho In O7'
_chemical_formula_weight         536.97
_chemical_name_systematic
;
indium holmiuium digermanate
;
_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
_cell_angle_beta                 101.7890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8348(2)
_cell_length_b                   8.8863(3)
_cell_length_c                   9.8177(3)
_cell_measurement_temperature    295
_cell_volume                     583.71(3)
_computing_cell_refinement       'DICVOL91 (Boultif & Lou\"er, 1991)'
_computing_data_collection       'DIFFRAC/AT (Siemens, 1993)'
_computing_data_reduction        'Please provide missing details'
_computing_molecular_graphics    'ATOMS (Dowty, 1994)'
_computing_structure_refinement  'FULLPROF (Rodr\'iguez-Carvajal, 1990)'
_computing_structure_solution    'Please provide missing details'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Siemens D5000'
_diffrn_radiation_monochromator  graphite
_exptl_absorpt_coefficient_mu    67.299
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.110(2)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     34
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            iz1037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ge2 Ho1 In1 O7'
_cod_database_code               2013810
Tetragonal CeNbO~4~ at 1073K in air and <i>in vacuo</i>
Skinner, Stephen J.; Brooks, Ian J. E.; Munnings, Christopher N.; Acta Crystallographica Section C 60 (2004) i37–i39; doi:10.1107/S0108270104003300

data_2013916
_publ_section_title
;
 Tetragonal CeNbO~4~ at 1073K in air and <i>in vacuo</i>
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i37
_journal_page_last               i39
_journal_paper_doi               10.1107/S0108270104003300
_journal_volume                  60
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_iupac          'Ce Nb O4'
_chemical_formula_moiety         'Ce Nb O4'
_chemical_formula_structural     'Ce Nb O4'
_chemical_formula_sum            'Ce Nb O4'
_chemical_formula_weight         297.024
_chemical_name_common            'cerium niobate'
_chemical_name_mineral           Fergusonite-(Ce)
_chemical_name_systematic        'cerium niobium tetraoxide'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_type_scat_source
'Atomic data and Nuclear Data Tables 44,191,(1990)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.37119(8)
_cell_length_b                   5.37119
_cell_length_c                   11.58104(18)
_cell_measurement_temperature    1073
_cell_volume                     334.109(7)
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_database_code_amcsd             0010327
_diffrn_ambient_temperature      1073
_diffrn_measurement_device_type  'Polaris diffractometer at ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    5.905
_refine_ls_goodness_of_fit_all   1.81
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2884
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
1/Yi
;
_refine_ls_weighting_scheme      calc
_reflns_number_total             2884
_cod_data_source_file            bc1031.cif
_cod_data_source_block           vacuum
_cod_original_cell_volume        334.109(9)
_cod_original_sg_symbol_Hall     '-I 4a'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2013916
Tetragonal CeNbO~4~ at 1073K in air and <i>in vacuo</i>
Skinner, Stephen J.; Brooks, Ian J. E.; Munnings, Christopher N.; Acta Crystallographica Section C 60 (2004) i37–i39; doi:10.1107/S0108270104003300

data_2013917
_publ_section_title
;
 Tetragonal CeNbO~4~ at 1073K in air and <i>in vacuo</i>
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i37
_journal_page_last               i39
_journal_paper_doi               10.1107/S0108270104003300
_journal_volume                  60
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Ce Nb O4'
_chemical_formula_structural     'Ce Nb O4'
_chemical_formula_sum            'Ce Nb O4'
_chemical_formula_weight         297.024
_chemical_name_common            'cerium niobate'
_chemical_name_mineral           Fergusonite-(Ce)
_chemical_name_systematic        'cerium niobium tetraoxide'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_type_scat_source
'Atomic Data and Nuclear Data Tables 44, 191 (1990)'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.37692(8)
_cell_length_b                   5.37692(8)
_cell_length_c                   11.59514(18)
_cell_measurement_temperature    1073
_cell_volume                     335.230(9)
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_database_code_amcsd             0010328
_diffrn_ambient_temperature      1073
_diffrn_measurement_device_type  'Polaris diffractometer at ISIS'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_exptl_crystal_density_diffrn    5.835
_refine_ls_goodness_of_fit_all   1.83
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2884
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
1/Yi
;
_refine_ls_weighting_scheme      calc
_reflns_number_total             2884
_cod_data_source_file            bc1031.cif
_cod_data_source_block           air
_cod_original_cell_volume        335.230(8)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2013917
Mg~2~Na~2~V~10~O~28~.20H~2~O and Mg~3~V~10~O~28~.28H~2~O
Iida, Akifumi; Ozeki, Tomoji; Acta Crystallographica, Section C 60 (2004) i43–i46; doi:10.1107/S0108270104004676

data_2013924
_publ_section_title
;
Mg~2~Na~2~V~10~O~28~.20H~2~O and Mg~3~V~10~O~28~.28H~2~O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i43
_journal_page_last               i46
_journal_paper_doi               10.1107/S0108270104004676
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Mg3 V10 O28, 28H2 O'
_chemical_formula_moiety         '(Mg 2+)3, (V10 O28 6-), 28(H2 O)'
_chemical_formula_sum            'H56 Mg3 O56 V10'
_chemical_formula_weight         1534.78
_chemical_name_common            'magnesium decavanadate hydrate'
_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'
_cell_angle_alpha                90.7510(10)
_cell_angle_beta                 97.8660(10)
_cell_angle_gamma                103.6630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.48340(10)
_cell_length_b                   10.7309(2)
_cell_length_c                   21.2293(4)
_cell_measurement_temperature    93(2)
_cell_volume                     2296.24(6)
_diffrn_ambient_temperature      93(2)
_exptl_crystal_density_diffrn    2.220
_cod_database_code               2013924