LMucko/crystallography-open-database huggingface dataset:
Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the melting points
Pavlik, III, Alfred J.; Ushakov, Sergey V.; Navrotsky, Alexandra; Benmore, Chris J.; Weber, Richard J.K.; Journal of Nuclear Materials 495 (2017) 385–; doi:10.1016/j.jnucmat.2017.08.031

data_1548522
_publ_section_title
;
 Structure and thermal expansion of Lu 2 O 3 and Yb 2 O 3 up to the
 melting points
;
_journal_name_full               'Journal of Nuclear Materials'
_journal_page_first              385
_journal_paper_doi               10.1016/j.jnucmat.2017.08.031
_journal_volume                  495
_journal_year                    2017
_chemical_formula_structural     Yb2O3
_chemical_formula_sum            'O3 Yb2'
_chemical_name_systematic        'Ytterbium(III) Oxide (2/3)'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_author_name
' 'Pavlik III, Alfred J.', 'Ushakov, Sergey V.', 'Navrotsky, Alexandra', 'Benmore, Chris J.', 'Weber, Richard J.K.''
_audit_creation_date             2017-09-15T16:17
_audit_creation_method           'created in GSAS-II'
_audit_update_record
'2017-09-15T16:17  Initial software-generated CIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.6552(8)
_cell_length_b                   10.6552(8)
_cell_length_c                   10.6552(8)
_cell_measurement_temperature    2873.15(50)
_cell_volume                     1209.72(16)
_computing_structure_refinement
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   Yb2O3
_pd_proc_info_datetime           2017-09-15T16:17
_refine_ls_goodness_of_fit_all   1.837
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_wR_factor_obs         0.02209
_cod_data_source_file            Yb2O3-Ar-2450C.cif
_cod_data_source_block           Yb2O3-Ar-2450
_cod_depositor_comments
;
  Moved the _audit_creation_method data item out of the loop.

  Antanas Vaitkus,
  2019-03-01

Removed whitespace character from chemical formula for proper reading,
 and updated author name to include middle name initial and generational
 suffix.
;
_cod_original_cell_volume        1209.74(26)
_cod_original_formula_sum        Yb2O3
_cod_database_code               1548522
A concise synthesis of (+)-batzelladine B from simple pyrrole-based starting materials
Brendan T. Parr; Christos Economou; Seth B. Herzon; Nature 525 (2015) 507–510; doi:10.1038/nature14902

data_1548527
_publ_section_title
;
 A concise synthesis of (+)-batzelladine B from simple pyrrole-based
 starting materials
;
_journal_name_full               Nature
_journal_page_first              507
_journal_page_last               510
_journal_paper_doi               10.1038/nature14902
_journal_volume                  525
_journal_year                    2015
_chemical_formula_sum            'C19 H22 F3 N3 O7'
_chemical_formula_weight         461.39
_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                 99.289(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.4094(3)
_cell_length_b                   11.7301(3)
_cell_length_c                   9.5007(6)
_cell_volume                     1034.87(8)
_diffrn_ambient_temperature      93
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_exptl_absorpt_coefficient_mu    0.130
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             480
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3647
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0736
_cod_data_source_file            Nature-2015-525-507.cif
_cod_data_source_block           spider-15033
_cod_depositor_comments
;
Crystal size   0.200 x 0.190 x 0.180 mm3 
Crystal color and habit   Colorless Block 
Diffractometer   Rigaku R-AXIS RAPID imaging plate 
T range for data collection   3.318 to 25.010
Index ranges   -11 = h = 11, -13 = k = 13, -11 = l = 11 
Reflections collected   33505 
Independent reflections   3647 [R(int) = 0.0830] 
Observed reflections (I > 2s(I))   3299 
Completeness to ? = 25.010   99.7 %  
Absorption correction   Semi-empirical from equivalents 
Max. and min. transmission   0.977 and 0.873 
Solution method   SHELXT-2014/5 (Sheldrick, 2014) 
Refinement method   SHELXL-2014/7 (Sheldrick, 2014) 
Data / restraints / parameters   3647 / 1 / 303 
Goodness-of-fit on F2   1.162 
Final R indices [I>2s(I)]   R1 = 0.0510, wR2 = 0.0721 
R indices (all data)   R1 = 0.0573, wR2 = 0.0736 
Absolute structure parameter   -0.1(4) 
Largest diff. peak and hole   0.211 and -0.178 e.A-3 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1548527
Susan C Citrak; Derek Popple; Kevin Delgado-Cunningham; Katherine Tabler; Kareem Bdeir; Allen G Oliver; Peter B Kvam; Scott R J Oliver; To be published in Crystal Growth and Design  () –; doi:

data_3000163
_journal_name_full               'To be published in Crystal Growth and Design'
_chemical_formula_sum            'C24 H34 Ag2 N4 O10'
_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                 102.275(4)
_cell_angle_gamma                90
_cell_length_a                   11.464(3)
_cell_length_b                   18.299(5)
_cell_length_c                   14.010(4)
_cell_measurement_temperature    120(2)
_cell_volume                     2871.8(14)
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0610
_cod_database_code               3000163
_cod_hold_until_date             2018-05-28
Protoenstatite in MgSiO3 samples prepared by conventional solid state reaction
Kanzaki, M.; Xue, X.; Journal of Mineralogical and Petrological Sciences 112 (2017) 359–364; doi:

data_1548549
_publ_section_title
;
 Protoenstatite in MgSiO3 samples prepared by conventional solid state
 reaction
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              359
_journal_page_last               364
_journal_volume                  112
_journal_year                    2017
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_common            'MgSiO3 protoenstatite'
_chemical_name_mineral           protoenstatite
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.25655(9)
_cell_length_b                   8.73919(9)
_cell_length_c                   5.31939(5)
_cell_volume                     430.311(7)
_diffrn_ambient_temperature      298
_cod_data_source_file            protoenstatite.cif
_cod_data_source_block           protoenstatite
_cod_depositor_comments          'Journal name was wrong, and corrected.'
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               1548549
Protoenstatite in MgSiO3 samples prepared by conventional solid state reaction : DFT optimized structure (0 K)
Kanzaki, M.; Xue, X.; Journal of Mineralogical and Petrological Sciences 112 (2017) 359–364; doi:

data_1548550
_publ_section_title
;
 Protoenstatite in MgSiO3 samples prepared by conventional solid state
 reaction : DFT optimized structure (0 K)
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              359
_journal_page_last               364
_journal_volume                  112
_journal_year                    2017
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_common            'dft optimized protoenstatite'
_chemical_name_mineral           protoenstatite
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.2732
_cell_length_b                   8.7266
_cell_length_c                   5.3217
_cell_volume                     430.651
_diffrn_ambient_temperature      0
_cod_data_source_file            protoenstatite_dft.cif
_cod_data_source_block           protoenstatite
_cod_depositor_comments          'Journal name was wrong, and corrected.'
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               1548550
Protoenstatite in MgSiO3 samples prepared by conventional solid state reaction
Kanzaki, M.; Xue, X.; Journal of Mineralogical and Petrological Sciences 112 (2017) 359–364; doi:

data_1548551
_publ_section_title
;
 Protoenstatite in MgSiO3 samples prepared by conventional solid state
 reaction
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              359
_journal_page_last               364
_journal_volume                  112
_journal_year                    2017
_chemical_formula_sum            'Mg O3 Si'
_chemical_name_common            'MgSiO3 low-clinoenstatite'
_chemical_name_mineral           low-clinoenstatite
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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                 108.331(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.61327(13)
_cell_length_b                   8.82246(8)
_cell_length_c                   5.17455(6)
_cell_volume                     416.597(9)
_cod_data_source_file            clinoenstatite.cif
_cod_data_source_block           clinoenstatite
_cod_depositor_comments          'Journal name was wrong, and corrected.'
_cod_original_formula_sum        'Mg Si O3'
_cod_database_code               1548551
Total synthesis and antiviral activity of indolosesquiterpenoids from the xiamycin and oridamycin families
Zhanchao Meng; Haixin Yu; Li Li; Wanyin Tao; Hao Chen; Ming Wan; Peng Yang; David J. Edmonds; Jin Zhong; Ang Li; Nature Communications 6 (2015) 6096–; doi:10.1038/ncomms7096

data_1548561
_publ_section_title
;
 Total synthesis and antiviral activity of indolosesquiterpenoids from the
 xiamycin and oridamycin families
;
_journal_name_full               'Nature Communications'
_journal_page_first              6096
_journal_paper_doi               10.1038/ncomms7096
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C23 H29 N O3'
_chemical_formula_weight         367.47
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      79
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   25.728(6)
_cell_length_b                   25.728(6)
_cell_length_c                   6.5313(16)
_cell_volume                     4323.3(18)
_diffrn_ambient_temperature      140
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             1584
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4573
_refine_ls_R_factor_gt           0.054
_refine_ls_wR_factor_gt          0.120
_cod_data_source_file            ncomms-7096-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        4323(2)
_cod_database_code               1548561
Total synthesis and antiviral activity of indolosesquiterpenoids from the xiamycin and oridamycin families
Zhanchao Meng; Haixin Yu; Li Li; Wanyin Tao; Hao Chen; Ming Wan; Peng Yang; David J. Edmonds; Jin Zhong; Ang Li; Nature Communications 6 (2015) 6096–; doi:10.1038/ncomms7096

data_1548562
_publ_section_title
;
 Total synthesis and antiviral activity of indolosesquiterpenoids from the
 xiamycin and oridamycin families
;
_journal_name_full               'Nature Communications'
_journal_page_first              6096
_journal_paper_doi               10.1038/ncomms7096
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C23 H27 N O4'
_chemical_formula_weight         381.46
_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                 90.68(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.3863(15)
_cell_length_b                   6.6732(13)
_cell_length_c                   19.530(4)
_cell_volume                     962.6(3)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.72
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             408
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3122
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.088
_cod_data_source_file            ncomms-7096-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1548562
Total synthesis and antiviral activity of indolosesquiterpenoids from the xiamycin and oridamycin families
Zhanchao Meng; Haixin Yu; Li Li; Wanyin Tao; Hao Chen; Ming Wan; Peng Yang; David J. Edmonds; Jin Zhong; Ang Li; Nature Communications 6 (2015) 6096–; doi:10.1038/ncomms7096

data_1548563
_publ_section_title
;
 Total synthesis and antiviral activity of indolosesquiterpenoids from the
 xiamycin and oridamycin families
;
_journal_name_full               'Nature Communications'
_journal_page_first              6096
_journal_paper_doi               10.1038/ncomms7096
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C34 H43 N O5 S Si'
_chemical_formula_weight         605.84
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                70.820(2)
_cell_angle_beta                 77.972(2)
_cell_angle_gamma                66.025(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6277(10)
_cell_length_b                   11.3209(11)
_cell_length_c                   15.3086(15)
_cell_volume                     1583.5(3)
_diffrn_ambient_temperature      140
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.18
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             648
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8125
_refine_ls_R_factor_gt           0.040
_refine_ls_wR_factor_gt          0.134
_cod_data_source_file            ncomms-7096-3.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C34 H43 N O5 S Si '
_cod_database_code               1548563
A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.
Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L.; Physical chemistry chemical physics : PCCP 20 (2018) 3630–3636; doi:10.1039/c7cp06679a

data_7229848
_publ_section_title
;
 A synergic approach of X-ray powder diffraction and Raman spectroscopy
 for crystal structure determination of 2,3-thienoimide capped
 oligothiophenes.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3630
_journal_page_last               3636
_journal_paper_doi               10.1039/c7cp06679a
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C36 H40 N2 O4 S4'
_chemical_formula_sum            'C36 H40 N2 O4 S4'
_chemical_formula_weight         692.9738
_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'
_audit_update_record
;
2017-09-01 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.877(3)
_cell_angle_beta                 91.550(3)
_cell_angle_gamma                94.423(2)
_cell_formula_units_Z            1
_cell_length_a                   5.406(6)
_cell_length_b                   5.135(5)
_cell_length_c                   32.36(3)
_cell_measurement_temperature    298
_cell_volume                     875.6(15)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'transimission geometry'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.775375
_exptl_crystal_density_diffrn    1.314
_pd_char_colour                  orange
_pd_meas_number_of_points        8195
_pd_proc_2theta_range_inc        0.0036
_pd_proc_2theta_range_max        29.99880
_pd_proc_2theta_range_min        0.5004
_pd_proc_ls_prof_R_factor        0.0210
_pd_proc_ls_prof_wR_expected     0.0049
_pd_proc_ls_prof_wR_factor       0.0259
_refine_ls_goodness_of_fit_all   5.32527
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     86
_refine_ls_R_I_factor            0.0242
_refine_ls_shift/su_max          9.61745132e-016
_reflns_d_resolution_high        1.47403
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              -3
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_total             520
_cod_data_source_file            c7cp06679a2.cif
_cod_data_source_block           C8NT4N
_cod_depositor_comments
'Adding full bibliography for 7229847--7229848.cif.'
_cod_original_cell_volume        875.5(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7229848
Stable acyclic aliphatic solid enols: synthesis, characterization, X-ray structure analysis and calculations
Yu-Qiang Zhou; Nai-Xing Wang; Yalan Xing; Yan-Jing Wang; Xiao-Wei Hong; Jia-Xiang Zhang; Dong-Dong Chen; Jing-Bo Geng; Yanfeng Dang; Zhi-Xiang Wang; Scientific Reports 3 (2013) 1058–; doi:10.1038/srep01058

data_1548604
_publ_section_title
;
 Stable acyclic aliphatic solid enols: synthesis, characterization, X-ray
 structure analysis and calculations
;
_journal_name_full               'Scientific Reports'
_journal_page_first              1058
_journal_paper_doi               10.1038/srep01058
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C12 H20 N2 O7'
_chemical_formula_weight         304.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 99.02(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   19.957(4)
_cell_length_b                   9.858(2)
_cell_length_c                   15.780(3)
_cell_volume                     3066.1(11)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1296
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3509
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2220
_cod_data_source_file            Sci-Rep-2013-3-1058-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3066.0(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1548604
Stable acyclic aliphatic solid enols: synthesis, characterization, X-ray structure analysis and calculations
Yu-Qiang Zhou; Nai-Xing Wang; Yalan Xing; Yan-Jing Wang; Xiao-Wei Hong; Jia-Xiang Zhang; Dong-Dong Chen; Jing-Bo Geng; Yanfeng Dang; Zhi-Xiang Wang; Scientific Reports 3 (2013) 1058–; doi:10.1038/srep01058

data_1548605
_publ_section_title
;
 Stable acyclic aliphatic solid enols: synthesis, characterization, X-ray
 structure analysis and calculations
;
_journal_name_full               'Scientific Reports'
_journal_page_first              1058
_journal_paper_doi               10.1038/srep01058
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C11 H18 N2 O6'
_chemical_formula_weight         274.27
_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                80.33(3)
_cell_angle_beta                 72.94(3)
_cell_angle_gamma                67.07(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6838(17)
_cell_length_b                   8.8343(18)
_cell_length_c                   10.114(2)
_cell_volume                     681.9(3)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             292
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3131
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1736
_cod_data_source_file            Sci-Rep-2013-3-1058-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        681.9(2)
_cod_database_code               1548605