LMucko/crystallography-open-database huggingface dataset:
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium Hydride
Michael J. Evans; Verina F. Kranak; Francisco J. Garcia-Garcia; Gregory P. Holland; Luke L. Daemen; Thomas Proffen; Myeong H. Lee; Otto F. Sankey; Ulrich Häussermann; Inorganic Chemistry 48 (2009) 5602–5604; doi:10.1021/ic9005423

data_4302557
_publ_section_title
;
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium
Hydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5602
_journal_page_last               5604
_journal_paper_doi               10.1021/ic9005423
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_audit_author_name               'Michael Evans'
_audit_creation_date             2008-10-03T12:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-10-03T12:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.02589(24)
_cell_length_b                   3.02589
_cell_length_c                   3.02589
_cell_measurement_temperature    300
_cell_volume                     27.705(2)
_pd_block_id                     2008-10-03T12:43|BAINGED_phase3|Michael_Evans||
_pd_phase_name                   Vanadium
_cod_data_source_file            ic9005423_si_002_3.cif
_cod_data_source_block           BAINGED_phase_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        27.705(7)
_cod_database_code               4302557
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium Hydride
Michael J. Evans; Verina F. Kranak; Francisco J. Garcia-Garcia; Gregory P. Holland; Luke L. Daemen; Thomas Proffen; Myeong H. Lee; Otto F. Sankey; Ulrich Häussermann; Inorganic Chemistry 48 (2009) 5602–5604; doi:10.1021/ic9005423

data_4302558
_publ_section_title
;
Structural and Dynamic Properties of BaInGeH: A Rare Solid-State Indium
Hydride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5602
_journal_page_last               5604
_journal_paper_doi               10.1021/ic9005423
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Al Ba D Ge'
_chemical_formula_weight         238.92
_chemical_name_systematic        ' ?'
_space_group_IT_number           156
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"'
_symmetry_space_group_name_H-M   'P 3 m 1'
_audit_author_name               'Verina Kranak'
_audit_creation_date             2008-09-05T13:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   4.34484(25)
_cell_length_b                   4.34484
_cell_length_c                   5.21606(22)
_cell_measurement_temperature    300
_cell_volume                     85.275(6)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-09-05T13:09|BAALGED_phase1|Verina_Kranak||
_pd_phase_name                   BaAlGeD
_pd_proc_ls_prof_R_factor        0.0132
_pd_proc_ls_prof_wR_factor       0.0189
_refine_ls_goodness_of_fit_all   1.61
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            ic9005423_si_002_4.cif
_cod_data_source_block           BAALGED_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (38
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (147 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        85.275(8)
_cod_database_code               4302558
Technetium(IV) Halides Predicted from First-Principles
Philippe F. Weck; Eunja Kim; Frédéric Poineau; Efrain E. Rodriguez; Alfred P. Sattelberger; Kenneth R. Czerwinski; Inorganic Chemistry 48 (2009) 6555–6558; doi:10.1021/ic900476m

data_4302639
_publ_section_title
;
Technetium(IV) Halides Predicted from First-Principles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6555
_journal_page_last               6558
_journal_paper_doi               10.1021/ic900476m
_journal_volume                  48
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2009-02-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   10.0077
_cell_length_b                   11.9210
_cell_length_c                   5.5978
_cell_volume                     667.828
_cod_data_source_file            ic900476m_si_001_1.cif
_cod_data_source_block           TcF4
_cod_database_code               4302639
Technetium(IV) Halides Predicted from First-Principles
Philippe F. Weck; Eunja Kim; Frédéric Poineau; Efrain E. Rodriguez; Alfred P. Sattelberger; Kenneth R. Czerwinski; Inorganic Chemistry 48 (2009) 6555–6558; doi:10.1021/ic900476m

data_4302640
_publ_section_title
;
Technetium(IV) Halides Predicted from First-Principles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6555
_journal_page_last               6558
_journal_paper_doi               10.1021/ic900476m
_journal_volume                  48
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2009-02-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   12.1484
_cell_length_b                   14.6823
_cell_length_c                   6.2895
_cell_volume                     1121.836
_cod_data_source_file            ic900476m_si_001_2.cif
_cod_data_source_block           TcCl4
_cod_database_code               4302640
Technetium(IV) Halides Predicted from First-Principles
Philippe F. Weck; Eunja Kim; Frédéric Poineau; Efrain E. Rodriguez; Alfred P. Sattelberger; Kenneth R. Czerwinski; Inorganic Chemistry 48 (2009) 6555–6558; doi:10.1021/ic900476m

data_4302641
_publ_section_title
;
Technetium(IV) Halides Predicted from First-Principles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6555
_journal_page_last               6558
_journal_paper_doi               10.1021/ic900476m
_journal_volume                  48
_journal_year                    2009
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2009-02-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   12.8204
_cell_length_b                   15.2492
_cell_length_c                   6.5327
_cell_volume                     1277.148
_cod_data_source_file            ic900476m_si_001_3.cif
_cod_data_source_block           TcBr4
_cod_database_code               4302641
Technetium(IV) Halides Predicted from First-Principles
Philippe F. Weck; Eunja Kim; Frédéric Poineau; Efrain E. Rodriguez; Alfred P. Sattelberger; Kenneth R. Czerwinski; Inorganic Chemistry 48 (2009) 6555–6558; doi:10.1021/ic900476m

data_4302642
_publ_section_title
;
Technetium(IV) Halides Predicted from First-Principles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6555
_journal_page_last               6558
_journal_paper_doi               10.1021/ic900476m
_journal_volume                  48
_journal_year                    2009
_space_group_IT_number           14
_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             2009-02-24
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_length_a                   15.2492
_cell_length_b                   6.5327
_cell_length_c                   12.8204
_cell_volume                     1277.148
_cod_data_source_file            ic900476m_si_001_4.cif
_cod_data_source_block           TcI4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302642
Synthesis, Structure, and Characterization of Two Photoluminescent Zirconium Phosphate-Quinoline Compounds
Lei Liu; Jinping Li; Jinxiang Dong; Dubravka Šišak; Christian Baerlocher; Lynne B. McCusker; Inorganic Chemistry 48 (2009) 8947–8954; doi:10.1021/ic901196f

data_4303202
_publ_section_title
;
Synthesis, Structure, and Characterization of Two Photoluminescent
Zirconium Phosphate-Quinoline Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8947
_journal_page_last               8954
_journal_paper_doi               10.1021/ic901196f
_journal_volume                  48
_journal_year                    2009
_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'
_audit_creation_method           'generated by CrystalMaker 8.1.8'
_cell_angle_alpha                109.6(1)
_cell_angle_beta                 101.1(1)
_cell_angle_gamma                100.5(1)
_cell_length_a                   10.7570(1)
_cell_length_b                   13.8503(1)
_cell_length_c                   14.8994(1)
_cell_volume                     1978(2)
_pd_proc_ls_prof_wR_expected     0.154
_pd_proc_ls_prof_wR_factor       0.144
_cod_data_source_file            ic901196f_si_001_1.cif
_cod_data_source_block           ZrPOF-Q1
_cod_database_code               4303202
_refine_ls_r-factor              0.053
Synthesis, Structure, and Characterization of Two Photoluminescent Zirconium Phosphate-Quinoline Compounds
Lei Liu; Jinping Li; Jinxiang Dong; Dubravka Šišak; Christian Baerlocher; Lynne B. McCusker; Inorganic Chemistry 48 (2009) 8947–8954; doi:10.1021/ic901196f

data_4303203
_publ_section_title
;
Synthesis, Structure, and Characterization of Two Photoluminescent
Zirconium Phosphate-Quinoline Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8947
_journal_page_last               8954
_journal_paper_doi               10.1021/ic901196f
_journal_volume                  48
_journal_year                    2009
_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                97.0(1)
_cell_angle_beta                 89.7(1)
_cell_angle_gamma                101.9(1)
_cell_length_a                   7.7058(1)
_cell_length_b                   12.3547(1)
_cell_length_c                   6.5851(1)
_cell_volume                     608.7(3)
_pd_proc_ls_prof_wR_expected     0.152
_pd_proc_ls_prof_wR_factor       0.149
_cod_data_source_file            ic901196f_si_001_2.cif
_cod_data_source_block           ZrPOF-Q2
_cod_database_code               4303203
_refine_ls_r_factor              0.056
The Crystal Structure of α-K3AlF6: Elpasolites and Double Perovskites with Broken Corner-Sharing Connectivity of the Octahedral Framework
Artem M. Abakumov; Graham King; Veronika K. Laurinavichute; Marina G. Rozova; Patrick M. Woodward; Evgeny V. Antipov; Inorganic Chemistry 48 (2009) 9336–9344; doi:10.1021/ic9013043

data_4303319
_publ_contact_author_address
;
EMAT, University of Antwerp, 
Groenenborgerlaan 171, 
B-2020 Antwerp, Belgium        

;
_publ_contact_author_name        'Artem M. Abakumov'
_publ_section_title
;
The Crystal Structure of \a-K3AlF6: Elpasolites and Double Perovskites with
Broken Corner-Sharing Connectivity of the Octahedral Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9336
_journal_page_last               9344
_journal_paper_doi               10.1021/ic9013043
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Al F6 K3'
_chemical_formula_weight         258.267
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            80
_cell_length_a                   18.8385(3)
_cell_length_b                   18.8385(3)
_cell_length_c                   33.9644(6)
_cell_measurement_temperature    293
_cell_volume                     12053.6(3)
_computing_publication_material
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_computing_structure_refinement
'Jana2000 (Petricek, Dusek & Palatinus, 2000)'
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_process_details
'(Jana2000; Petricek, Dusek & Palatinus, 2000)'
_exptl_crystal_density_diffrn    2.845
_exptl_crystal_F_000             9918.93
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.985
_pd_meas_2theta_range_min        10.005
_pd_meas_number_of_points        4500
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.985
_pd_proc_2theta_range_min        10.005
_pd_proc_ls_background_function  '16 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_refine_ls_extinction_method     none
_cod_data_source_file            ic9013043_si_002.cif
_cod_data_source_block           (I)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Al1 F6 K3'
_cod_database_code               4303319
Structure Determination of Two Modulated γ-Brass Structures in the Zn-Pd System through a (3 + 1)-Dimensional Space Description
Olivier Gourdon; Zunbeltz Izaola; Luis Elcoro; Vaclav Petricek; Gordon J. Miller; Inorganic Chemistry 48 (2009) 9715–9722; doi:10.1021/ic900830y

data_4303368
_publ_section_title
;
Structure Determination of Two Modulated \g-Brass Structures in the Zn-Pd
System through a (3 + 1)-Dimensional Space Description
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9715
_journal_page_last               9722
_journal_paper_doi               10.1021/ic900830y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Pd0.56 Zn2.079'
_chemical_formula_weight         195.5
_chemical_name_systematic        ' ?'
_space_group_ssg_name            Xmmm(00\g)0s0
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.909
_cell_length_b                   9.1115
_cell_length_c                   2.6052
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     306.425
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    38.181
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    8.4731
_exptl_crystal_F_000             352
_refine_ls_extinction_coef       2606.27
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.72
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2931
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.6012
_refine_ls_shift/su_mean         0.1212
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                1115
_reflns_number_total             2931
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic900830y_si_001.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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 
;
_cod_original_cell_volume        306.4246
_cod_database_code               4303368
Structure Determination of Two Modulated γ-Brass Structures in the Zn-Pd System through a (3 + 1)-Dimensional Space Description
Olivier Gourdon; Zunbeltz Izaola; Luis Elcoro; Vaclav Petricek; Gordon J. Miller; Inorganic Chemistry 48 (2009) 9715–9722; doi:10.1021/ic900830y

data_4303370
_publ_section_title
;
Structure Determination of Two Modulated \g-Brass Structures in the Zn-Pd
System through a (3 + 1)-Dimensional Space Description
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9715
_journal_page_last               9722
_journal_paper_doi               10.1021/ic900830y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Pd24.3 Zn75.7'
_space_group_IT_number           64
_symmetry_Int_Tables_number      64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_creation_date             09-08-25
_audit_update_record             09-08-25
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            104
_cell_length_a                   12.929(3)
_cell_length_b                   9.112(4)
_cell_length_c                   33.320(7)
_cell_volume                     3925(2)
_cod_data_source_file            ic900830y_si_003.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        3925.4(21)
_cod_original_sg_symbol_Hall     -C_2bc_2
_cod_original_formula_sum        Zn75.7(7)Pd24.3
_cod_database_code               4303370
Structure Determination of Two Modulated γ-Brass Structures in the Zn-Pd System through a (3 + 1)-Dimensional Space Description
Olivier Gourdon; Zunbeltz Izaola; Luis Elcoro; Vaclav Petricek; Gordon J. Miller; Inorganic Chemistry 48 (2009) 9715–9722; doi:10.1021/ic900830y

data_4303371
_publ_section_title
;
Structure Determination of Two Modulated \g-Brass Structures in the Zn-Pd
System through a (3 + 1)-Dimensional Space Description
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9715
_journal_page_last               9722
_journal_paper_doi               10.1021/ic900830y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Pd21.2 Zn78.8'
_space_group_IT_number           63
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_date             09-08-24
_audit_update_record             09-08-24
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            144
_cell_length_a                   12.909(3)
_cell_length_b                   9.115(3)
_cell_length_c                   46.893(6)
_cell_volume                     5518(2)
_cod_data_source_file            ic900830y_si_004.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        5515.6
_cod_original_sg_symbol_Hall     -C_2c_2
_cod_original_formula_sum        Pd21.2(7)Zn78.8
_cod_database_code               4303371
Binding of 2-Hydroxypyridine-N-oxide on Dicopper(II) Centers: Insights into Tyrosinase Inhibition Mechanism by Transition-State Analogs
Eugénie Peyroux; Wadih Ghattas; Renaud Hardré; Michel Giorgi; Bruno Faure; A. Jalila Simaan; Catherine Belle; Marius Réglier; Inorganic Chemistry 48 (2009) 10874–10876; doi:10.1021/ic901593x

data_4303721
_publ_section_title
;
Binding of 2-Hydroxypyridine-N-oxide on Dicopper(II) Centers: Insights into
Tyrosinase Inhibition Mechanism by Transition-State Analogs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10874
_journal_page_last               10876
_journal_paper_doi               10.1021/ic901593x
_journal_volume                  48
_journal_year                    2009
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.21
_cell_angle_gamma                90
_cell_length_a                   17.509
_cell_length_b                   10.2589
_cell_length_c                   24.36
_cell_volume                     4374.643
_cod_data_source_file            ic901593x_si_001_2.cif
_cod_data_source_block           shelxl_compound4
_cod_original_cell_volume        4374.64
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303721