LMucko/crystallography-open-database huggingface dataset:
Unparalleled Lithium and Sodium Superionic Conduction in Solid Electrolytes with Large Monovalent Cage-like Anions
Wan Si Tang; Atsushi Unemoto; Wei Zhou; Vitalie Stavila; Motoaki Matsuo; Hui Wu; Shin-ichi Orimo; Terrence J. Udovic; Energy & Environmental Science 8 (2015) 3637–3645; doi:10.1039/C5EE02941D

data_1548647
_publ_section_title
;
 Unparalleled Lithium and Sodium Superionic Conduction in Solid
 Electrolytes with Large Monovalent Cage-like Anions
;
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              3637
_journal_page_last               3645
_journal_paper_doi               10.1039/C5EE02941D
_journal_volume                  8
_journal_year                    2015
_chemical_formula_sum            'C H12 B11 Li'
_chemical_formula_weight         149.96
_chemical_name_systematic        ' ?'
_space_group_IT_number           29
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.6668(5)
_cell_length_b                   9.4892(5)
_cell_length_c                   9.7273(5)
_cell_volume                     892.29(8)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        65.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        6001
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        65.0266
_pd_proc_2theta_range_min        5.0266
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.4838
_pd_proc_ls_prof_wR_expected     3.3787
_pd_proc_ls_prof_wR_factor       8.5670
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     16
_refine_ls_number_reflns         390
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.5703
_cod_data_source_file            NIHMS763020-supplement-Supp2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        892.28(8)
_cod_database_code               1548647
_pd_proc_ls_prof_cr_factor       14.6147
_pd_proc_ls_prof_cwr_factor      15.5889
_pd_proc_ls_prof_cwr_expected    6.1481
_pd_proc_ls_prof_chi2            6.4291
_pd_proc_ls_prof_echi2           6.7917
Unparalleled Lithium and Sodium Superionic Conduction in Solid Electrolytes with Large Monovalent Cage-like Anions
Wan Si Tang; Atsushi Unemoto; Wei Zhou; Vitalie Stavila; Motoaki Matsuo; Hui Wu; Shin-ichi Orimo; Terrence J. Udovic; Energy & Environmental Science 8 (2015) 3637–3645; doi:10.1039/C5EE02941D

data_1548648
_publ_section_title
;
 Unparalleled Lithium and Sodium Superionic Conduction in Solid
 Electrolytes with Large Monovalent Cage-like Anions
;
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              3637
_journal_page_last               3645
_journal_paper_doi               10.1039/C5EE02941D
_journal_volume                  8
_journal_year                    2015
_chemical_formula_sum            'C H12 B11 Na'
_chemical_formula_weight         166.01
_chemical_name_systematic        ' ?'
_space_group_IT_number           29
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.7821(4)
_cell_length_b                   9.6254(4)
_cell_length_c                   10.0928(4)
_cell_volume                     950.30(7)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        65.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        6001
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        65.0197
_pd_proc_2theta_range_min        5.0197
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        5.2766
_pd_proc_ls_prof_wR_expected     2.8160
_pd_proc_ls_prof_wR_factor       7.5934
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     16
_refine_ls_number_reflns         424
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.6689
_cod_data_source_file            NIHMS763020-supplement-Supp4.cif
_cod_data_source_block           NaCB11H12-55-0430
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        950.30(6)
_cod_database_code               1548648
_pd_proc_ls_prof_cr_factor       13.9225
_pd_proc_ls_prof_cwr_factor      14.8143
_pd_proc_ls_prof_cwr_expected    5.4938
_pd_proc_ls_prof_chi2            7.2713
_pd_proc_ls_prof_echi2           7.7873
Preparation and characterization of mechanically alloyed AB3-type based material LaMg2Ni5Al4 and its solid-gaz hydrogen storage reaction
Hassen Jaafar; Luc Aymard; Walid Dachraoui; Arnaud Demortiere; Mohieddine Abdellaoui; Journal of Solid State Chemistry 260 (2018) 73–79; doi:10.1016/j.jssc.2018.01.015

data_3000166
_publ_section_title
;
 Preparation and characterization of mechanically alloyed AB3-type based
 material LaMg2Ni5Al4 and its solid-gaz hydrogen storage reaction
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              73
_journal_page_last               79
_journal_paper_doi               10.1016/j.jssc.2018.01.015
_journal_volume                  260
_journal_year                    2018
_chemical_formula_sum            'Al4 La Mg2 Ni5'
_chemical_formula_weight         589.01
_chemical_name_common            'La Mg2 Ni5 Al4'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.83198
_cell_length_b                   4.83198
_cell_length_c                   24.15069
_cell_volume                     488.327
_exptl_crystal_density_diffrn    5.58
_exptl_crystal_density_method
'Direct measurement of fine powder using 1cm3 Micromeritics AccuPyc II 1340 Helium Pycnometer'
_cod_data_source_file            LaMg2Ni5Al4.cif
_cod_data_source_block           LaMg2Ni5Al4
_cod_depositor_comments
;Releasing structure 3000166 into public domain as published material.

 SOF entry verification
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'La Mg2 Ni5 Al4'
_cod_database_code               3000166
Crystal Structural Determination of SrAlD5 with Corner-sharing AlD6 Octahedron Chains by X-ray and Neutron Diffraction
Sato, Toyoto; Takagi, Shigeyuki; Sorby, Magnus H.; Deledda, Stefano; Hauback, Bjorn C.; Orimo, Shin-ichi; Crystals 8 (2018) 89–; doi:10.3390/cryst8020089

data_3000167
_publ_section_title
;
 Crystal Structural Determination of SrAlD5 with Corner-sharing AlD6
 Octahedron Chains by X-ray and Neutron Diffraction
;
_journal_name_full               Crystals
_journal_page_first              89
_journal_paper_doi               10.3390/cryst8020089
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'Al D5 Sr'
_chemical_name_systematic        'Sr (Al D5)'
_space_group_IT_number           57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6226(10)
_cell_length_b                   12.6213(30)
_cell_length_c                   5.0321(10)
_cell_volume                     293.59(11)
_cod_data_source_file            SrAlD5_COD.cif
_cod_data_source_block           SrAlD5_X-ray_and_Neutron_diffraction
_cod_depositor_comments
;We have changed the title and co-author names.

 We have added an author to the cif file.

 Releasing structure 3000167 into public domain as published material.
;
_cod_original_cell_volume        293.59(12)
_cod_original_formula_sum        'Al1 D5 Sr1'
_cod_database_code               3000167
Neutron Powder Diffraction Study of Molybdenum and Tungsten Dioxides
Bolzan, Adrian A.; Kennedy, Brendan J.; Howard, Christopher J.; Australian Journal of Chemistry 48 (1995) 1473–1477; doi:10.1071/ch9951473

data_1548686
_publ_section_title
;
 Neutron Powder Diffraction Study of Molybdenum and Tungsten Dioxides
;
_journal_coden_ASTM              AJCHAS
_journal_issue                   8
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              1473
_journal_page_last               1477
_journal_paper_doi               10.1071/ch9951473
_journal_volume                  48
_journal_year                    1995
_chemical_formula_sum            'O2 W'
_chemical_name_systematic        'Tungsten dioxide'
_space_group_crystal_system      monoclinic
_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                 120.678(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5769(2)
_cell_length_b                   4.8986(1)
_cell_length_c                   5.6644(2)
_cell_volume                     133.089(7)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.4925
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        148
_pd_meas_2theta_range_min        15
_pd_proc_ls_prof_R_factor        0.0522
_pd_proc_ls_prof_wR_expected     0.0459
_pd_proc_ls_prof_wR_factor       0.0642
_pd_proc_number_of_points        320
_pd_proc_wavelength              1.4925
_refine_ls_number_parameters     28
_refine_ls_R_I_factor            0.0191
_cod_data_source_file            bolzan1995.cif
_cod_data_source_block           WO2
_cod_database_code               1548686
Neutron Powder Diffraction Study of Molybdenum and Tungsten Dioxides
Bolzan, Adrian A.; Kennedy, Brendan J.; Howard, Christopher J.; Australian Journal of Chemistry 48 (1995) 1473–1477; doi:10.1071/ch9951473

data_1548687
_publ_section_title
;
 Neutron Powder Diffraction Study of Molybdenum and Tungsten Dioxides
;
_journal_coden_ASTM              AJCHAS
_journal_issue                   8
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              1473
_journal_page_last               1477
_journal_paper_doi               10.1071/ch9951473
_journal_volume                  48
_journal_year                    1995
_chemical_formula_sum            'Mo O2'
_chemical_name_systematic        'Molybdenum dioxide'
_space_group_crystal_system      monoclinic
_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                 120.915(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6102(3)
_cell_length_b                   4.8573(2)
_cell_length_c                   5.6265(3)
_cell_volume                     131.542(12)
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.4925
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        150
_pd_meas_2theta_range_min        15
_pd_proc_ls_prof_R_factor        0.0371
_pd_proc_ls_prof_wR_expected     0.0266
_pd_proc_ls_prof_wR_factor       0.0465
_pd_proc_number_of_points        321
_pd_proc_wavelength              1.4925
_refine_ls_number_parameters     28
_refine_ls_R_I_factor            0.0157
_cod_data_source_file            bolzan1995.cif
_cod_data_source_block           MoO2
_cod_database_code               1548687
Construction of Vicinal Tertiary and All Carbon Quaternary Centers by Catalytic Asymmetric Claisen Rearrangement of Enolphosphonates
Jiajing Tan; Cheol-Hong Cheon; Hisashi Yamamoto; Angewandte Chemie Int Ed Engl 51 (2012) 8264–8267; doi:10.1002/anie.201203092

data_1548689
_publ_section_title
;
 Construction of Vicinal Tertiary and All Carbon Quaternary Centers by
 Catalytic Asymmetric Claisen Rearrangement of Enolphosphonates
;
_journal_name_full               'Angewandte Chemie Int Ed Engl'
_journal_page_first              8264
_journal_page_last               8267
_journal_paper_doi               10.1002/anie.201203092
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C13 H15 Br O2'
_chemical_formula_weight         283.16
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   7.8343(17)
_cell_length_b                   8.5480(19)
_cell_length_c                   37.351(8)
_cell_volume                     2501.3(9)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.270
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             1152
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3227
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0651
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1225
_cod_data_source_file            Angew-Chem-2012-51-8264.cif
_cod_data_source_block           Tan02
_cod_depositor_comments
;

2019-01-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C26 H30 Br2 O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     566.32
_cod_database_code               1548689
Cytotoxic and NF-kB inhibitory sesquiterpene lactones from Piptocoma rufescens
Yulin Ren; Ulyana Munoz Acuna; Francisco Jimenez; Ricardo Garcia; Melciades Mejia; Heebyung Chai; Judith C. Gallucci; Norman R. Farnsworth; Djaja D. Soejarto; Esperanza J. Carcache de Blanco; A. Douglas Kinghorn; Tetrahedron 68 (2012) 2671–2678; doi:10.1016/j.tet.2012.01.061

data_1548690
_publ_section_title
;
 Cytotoxic and NF-kB inhibitory sesquiterpene lactones from Piptocoma
 rufescens
;
_journal_name_full               Tetrahedron
_journal_page_first              2671
_journal_page_last               2678
_journal_paper_doi               10.1016/j.tet.2012.01.061
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'C22 H30 O7'
_chemical_formula_weight         406.46
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.5228(2)
_cell_length_b                   17.4103(7)
_cell_length_c                   22.1641(10)
_cell_volume                     2131.16(15)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88560
_exptl_absorpt_coefficient_mu    0.122
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             872
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4356
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0399
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0880
_cod_data_source_file            Tetrahedron-2012-68-2671.cif
_cod_data_source_block           1
_cod_database_code               1548690
A New Class of Metal-Cyclam based Zirconium Metal-Organic Frameworks for CO2 Adsorption and Chemical Fixation.
Zhu, Jie; Usov, Pavel M.; Xu, Wenqian; Celis-Salazar, Paula J; Lin, Shaoyang; Kessinger, Matthew C.; Landaverde-Alvarado, Carlos; Cai, Meng; May, Ann M.; Slebodnick, Carla; Zhu, Dunru; Senanayake, Sanjaya D.; Morris, Amanda J.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10643

data_4127025
_publ_section_title
;
 A New Class of Metal-Cyclam based Zirconium Metal-Organic Frameworks for
 CO2 Adsorption and Chemical Fixation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10643
_journal_year                    2017
_chemical_compound_source        synthetic
_chemical_formula_moiety
'(Zr 4+)6, (O 2-)8, (Cu N4 C12 H22 O4 Cl2 2-)4, 48(H2O)'
_chemical_formula_sum            'C24 H44 Cl4 Cu2 N8 O36 Zr3'
_chemical_formula_weight         1563.20
_chemical_name_common            'zirconium nickel cyclam carboxylate'
_chemical_name_mineral           none
_chemical_name_systematic
'6,13-dicarboxy-1,4,8,11-tetrazacyclotetradecan copper zirconium oxide'
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.721(3)
_cell_length_b                   16.721(3)
_cell_length_c                   19.704(5)
_cell_measurement_temperature    298
_cell_volume                     5509(2)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Synchrotron mono-beam'
_diffrn_radiation_wavelength     0.45336
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_pd_proc_ls_prof_R_factor        0.0598
_pd_proc_ls_prof_wR_expected     0.0145
_pd_proc_ls_prof_wR_factor       0.0797
_refine_ls_goodness_of_fit_all   5.58
_refine_ls_R_Fsqd_factor         0.16350
_reflns_d_resolution_high        1.450
_reflns_d_resolution_low         12.749
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_total             512
_cod_data_source_file            ja7b10643_si_006.cif
_cod_data_source_block           VT-1-Cu
_cod_database_code               4127025
A New Class of Metal-Cyclam based Zirconium Metal-Organic Frameworks for CO2 Adsorption and Chemical Fixation.
Zhu, Jie; Usov, Pavel M.; Xu, Wenqian; Celis-Salazar, Paula J; Lin, Shaoyang; Kessinger, Matthew C.; Landaverde-Alvarado, Carlos; Cai, Meng; May, Ann M.; Slebodnick, Carla; Zhu, Dunru; Senanayake, Sanjaya D.; Morris, Amanda J.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b10643

data_4127029
_publ_section_title
;
 A New Class of Metal-Cyclam based Zirconium Metal-Organic Frameworks for
 CO2 Adsorption and Chemical Fixation.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10643
_journal_year                    2017
_chemical_compound_source        synthetic
_chemical_formula_moiety
'(Zr 4+)6, (O 2-)8, (Ni N4 C12 H22 O4 Cl2 2-)4, 40(H2O)'
_chemical_formula_sum            'C24 H44 Cl4 N8 Ni2 O32 Zr3'
_chemical_formula_weight         1489.51
_chemical_name_common            'zirconium nickel cyclam carboxylate'
_chemical_name_mineral           none
_chemical_name_systematic
'6,13-dicarboxy-1,4,8,11-tetrazacyclotetradecan nickel zirconium oxide'
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.510(3)
_cell_length_b                   16.510(3)
_cell_length_c                   19.811(5)
_cell_measurement_temperature    298
_cell_volume                     5400.1(19)
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type
'Debye-scherrer geometry diffractometer with area detector at Beamline 17-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Synchrotron mono-beam'
_diffrn_radiation_wavelength     0.45336
_diffrn_source                   synchrotron
_diffrn_source_type              'APS Beamline 17-BM'
_pd_proc_ls_prof_R_factor        0.0561
_pd_proc_ls_prof_wR_expected     0.0180
_pd_proc_ls_prof_wR_factor       0.0742
_refine_ls_goodness_of_fit_all   4.16
_refine_ls_R_Fsqd_factor         0.17027
_reflns_d_resolution_high        1.452
_reflns_d_resolution_low         12.681
_reflns_limit_h_max              12
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_total             493
_cod_data_source_file            ja7b10643_si_007.cif
_cod_data_source_block           VT-1-Ni
_cod_original_cell_volume        5400(2)
_cod_database_code               4127029