LMucko/crystallography-open-database huggingface dataset:
A Highly Reduced Ni-Li-Olefin Complex for Catalytic Kumada-Corriu Cross-Couplings.
Nattmann, Lukas; Lutz, Sigrid; Ortsack, Pascal; Goddard, Richard; Cornella, Josep; Journal of the American Chemical Society 140 (2018) 13628–13633; doi:10.1021/jacs.8b09849

data_4133391
_publ_section_title
;
 A Highly Reduced Ni-Li-Olefin Complex for Catalytic Kumada-Corriu
 Cross-Couplings.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13628
_journal_page_last               13633
_journal_paper_doi               10.1021/jacs.8b09849
_journal_volume                  140
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C32 H56 Li2 Ni O4'
_chemical_formula_sum            'C32 H56 Li2 Ni O4'
_chemical_formula_weight         577.35
_chemical_properties_physical    'Air- & Moisture-sensitive'
_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'
_audit_block_code                ORP-OB-014
_audit_creation_date             2017-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.478(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5241(13)
_cell_length_b                   18.135(2)
_cell_length_c                   17.197(2)
_cell_measurement_reflns_used    9890
_cell_volume                     3130.6(6)
_cod_data_source_file            ja8b09849_si_003.cif
_cod_data_source_block           10882sadabs
_cod_original_cell_volume        3130.6(7)
_cod_database_code               4133391
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2016/6
Reversible Metalation and Catalysis with a Scorpionate-like Metallo-ligand in a Metal-Organic Framework.
Sun, Chenyue; Skorupskii, Grigorii; Dou, Jin-Hu; Wright, Ashley M.; Dincă, Mircea; Journal of the American Chemical Society 140 (2018) 17394–17398; doi:10.1021/jacs.8b11085

data_4133553
_publ_section_title
;
 Reversible Metalation and Catalysis with a Scorpionate-like
 Metallo-ligand in a Metal-Organic Framework.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17394
_journal_page_last               17398
_journal_paper_doi               10.1021/jacs.8b11085
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C206.85 Cu4.8 I4.8 N48 O157.62 Zr18'
_chemical_formula_weight         8243.08742
_chemical_name_mineral           'ZrTpmC*-CuI Metal-Organic Framework'
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.7496(3)
_cell_length_b                   22.7496(3)
_cell_length_c                   22.7496(3)
_cell_measurement_reflns_used    487
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.13
_cell_measurement_theta_min      0.5
_cell_volume                     11773.9(3)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measurement_device_type  'APS 11-BM'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.412747
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_number            487
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    1.16257
_exptl_crystal_description       N/A
_refine_ls_goodness_of_fit_all   3.385
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     15
_cod_data_source_file            ja8b11085_si_002.cif
_cod_data_source_block           ZrTpmC-CuI
_cod_original_cell_volume        11773.9(5)
_cod_original_formula_sum        'C206.85 Cu4.80 I4.80 N48 O157.62 Zr18'
_cod_database_code               4133553
Reactivity of Solid Rubrene with Potassium: Competition between Intercalation and Molecular Decomposition.
Zhang, Jiliang; Whitehead, George F. S.; Manning, Troy D.; Stewart, David; Hiley, Craig I.; Pitcher, Michael J.; Jansat, Susanna; Prassides, Kosmas; Rosseinsky, Matthew J.; Journal of the American Chemical Society 140 (2018) 18162–18172; doi:10.1021/jacs.8b11231

data_4133571
_publ_section_title
;
 Reactivity of Solid Rubrene with Potassium: Competition between
 Intercalation and Molecular Decomposition.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18162
_journal_page_last               18172
_journal_paper_doi               10.1021/jacs.8b11231
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'K2 C42 H28'
_chemical_formula_sum            'C42 H28 K2'
_chemical_formula_weight         610.87
_chemical_name_systematic
;
K2Rubrene
;
_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_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 71.2596(88)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.85953(27)
_cell_length_b                   8.36320(15)
_cell_length_c                   14.53708(24)
_cell_measurement_temperature    298
_cell_volume                     1480.53(9)
_computing_data_collection       'GDA, Diamond Light Source'
_diffrn_ambient_temperature      298
_diffrn_detector                 Mythen
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  'I11 Beamline, Diamond Light Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.825865
_diffrn_source                   sychrotron
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_pd_instr_location
;
Diamond Light Source, Harwell Science Park, Didcot
;
_pd_meas_2theta_range_inc        0.004
_pd_meas_2theta_range_max        92.112
_pd_meas_2theta_range_min        2.084
_pd_meas_number_of_points        22508
_pd_meas_scan_method             cont
_pd_proc_2theta_range_max        32
_pd_proc_2theta_range_min        3.6
_pd_proc_info_excluded_regions
;
Data above 32 no longer contained reflections and was not usfull in the refinement
;
_pd_proc_ls_prof_R_factor        6.34
_pd_proc_ls_prof_wR_factor       5.18
_pd_spec_mount_mode              transmisson
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   4.84
_cod_data_source_file            ja8b11231_si_002.cif
_cod_data_source_block           K2R
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_original_formula_sum        'K2 C42 H28'
_cod_database_code               4133571
Novel solvates M(BH₄)₃S(CH₃)₂ and properties of halide-free M(BH₄)₃ (M = Y or Gd).
Ley, Morten B.; Paskevicius, Mark; Schouwink, Pascal; Richter, Bo; Sheppard, Drew A.; Buckley, Craig E.; Jensen, Torben R.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13333–13342; doi:10.1039/c4dt01125b

data_7702279
_publ_section_title
;
 Novel solvates M(BH&#x2084;)&#x2083;S(CH&#x2083;)&#x2082; and properties
 of halide-free M(BH&#x2084;)&#x2083; (M = Y or Gd).
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13333
_journal_page_last               13342
_journal_paper_doi               10.1039/c4dt01125b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         Y(BH4)3S(CH3)2
_chemical_formula_sum            'C2 H18 B3 S Y'
_chemical_name_common
'Yttrium borohydride dimethyl sulfide complex'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 100.4084(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.52621(8)
_cell_length_b                   22.3255(3)
_cell_length_c                   8.06160(12)
_cell_volume                     978.24(2)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008402
_pd_meas_2theta_range_max        35.49472
_pd_meas_2theta_range_min        1.86063
_pd_meas_number_of_points        4005
_pd_proc_2theta_range_inc        0.008402
_pd_proc_2theta_range_max        35.5027
_pd_proc_2theta_range_min        1.8686
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.8609
_pd_proc_ls_prof_wR_expected     0.0999
_pd_proc_ls_prof_wR_factor       2.9232
_pd_proc_wavelength              0.822570
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     56
_refine_ls_number_reflns         427
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.2709
_cod_data_source_file            c4dt01125b2.cif
_cod_data_source_block           1_Y(BH4)3_DMS
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        978.24(3)
_cod_database_code               7702279
_pd_proc_ls_prof_cr_factor       9.4682
_pd_proc_ls_prof_cwr_factor      9.3150
_pd_proc_ls_prof_cwr_expected    0.3182
_pd_proc_ls_prof_chi2            856.8841
_pd_proc_ls_prof_echi2           1011.0157
Controlled hydrolysis of aryltellurium trichlorides using 2-pyrrolidinones: isolation and structural characterization of monomeric aryltellurium(IV) monohydroxides
Misra, Shafalika; Chauhan, Ashok K. S.; Srivastava, Ramesh C.; Duthie, Andrew; Butcher, R. J.; RSC Advances 1 (2011) 808–; doi:10.1039/c1ra00409c

data_7238429
_publ_section_title
;
 Controlled hydrolysis of aryltellurium trichlorides using
 2-pyrrolidinones: isolation and structural characterization of monomeric
 aryltellurium(IV) monohydroxides
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              808
_journal_paper_doi               10.1039/c1ra00409c
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C12 H16 Br2 N2 O4 Te'
_chemical_formula_weight         539.690
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             11-01-31
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             11-01-31
_cell_angle_alpha                90.000
_cell_angle_beta                 112.596(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   28.4093(10)
_cell_length_b                   9.5781(2)
_cell_length_c                   13.1483(4)
_cell_volume                     3303.11(19)
_refine_ls_R_factor_all          0.054
_cod_data_source_file            c1ra00409c.txt
_cod_data_source_block           aksc-sm4
_cod_original_cell_volume        3303.1(2)
_cod_original_sg_symbol_Hall     -C_2yc
_cod_database_code               7238429
Bicyclic ketone mediated synthesis of oxygenated aromatic systems
Pratap, Ramendra; Raghunandan, Resmi; Kumar, Abhinav; Ram, Vishnu Ji; RSC Advances 2 (2012) 2688–; doi:10.1039/c2ra01253g

data_7238597
_publ_section_title
;
 Bicyclic ketone mediated synthesis of oxygenated aromatic systems
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              2688
_journal_paper_doi               10.1039/c2ra01253g
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C21 H13 N O2'
_chemical_formula_weight         311.32
_chemical_melting_point          203
_chemical_name_common
;5-Prop-2-ynylidene-6,7-dihydro-5H-1,4 -dioxa-
benzo(g)cyclopenta(a)phenanthrene
;
_chemical_name_systematic
;
5-Prop-2-ynylidene-6,7-dihydro-5H-1,4
-dioxa-benzo[g]cyclopenta[a]phenanthrene
;
_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_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.388(2)
_cell_length_b                   12.6450(1)
_cell_length_c                   10.535(2)
_cell_volume                     1520.2(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       'rectangular block'
_exptl_crystal_preparation
;
By slow evaporation from chloroform, methanol and acetone solution at RT.
;
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.150
_refine_ls_R_factor_all          0.2678
_refine_ls_R_factor_gt           0.1374
_refine_ls_wR_factor_gt          0.3997
_refine_ls_wR_factor_ref         0.5108
_cod_data_source_file            c2ra01253g.txt
_cod_data_source_block           8a
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7238597
Identification of (phosphine)gold(i) hydrates and their equilibria in wet solutions
Tang, Yu; Yu, Biao; RSC Advances 2 (2012) 12686–; doi:10.1039/c2ra22282e

data_7238770
_publ_section_title
;
 Identification of (phosphine)gold(i) hydrates and their equilibria in wet
 solutions
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              12686
_journal_paper_doi               10.1039/c2ra22282e
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C111 H92 Au6 Cl2 F6 O8 P6 S2'
_chemical_formula_weight         3170.480
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2012-07-05
_audit_creation_method           SHELXL-97
_audit_update_record             2012-07-05
_cell_angle_alpha                64.009(3)
_cell_angle_beta                 81.587(3)
_cell_angle_gamma                88.896(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7852(16)
_cell_length_b                   14.6023(19)
_cell_length_c                   16.363(2)
_cell_volume                     2712.9(6)
_refine_ls_R_factor_all          0.060
_cod_data_source_file            c2ra22282e.txt
_cod_data_source_block           cd212226
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7238770
Structural and electrochemical aspects of tris(ferrocenyl/phenyl-ethynyl)phosphine ligated chalcogen bridged iron carbonyl clusters
Mathur, Pradeep; Rai, Dhirendra K.; Ji, Radhe Shyam; Pathak, Biswarup; Boodida, Sathyanarayana; Mobin, Shaikh M.; RSC Advances 3 (2013) 26025–; doi:10.1039/c3ra44788j

data_7239319
_publ_section_title
;
 Structural and electrochemical aspects of
 tris(ferrocenyl/phenyl-ethynyl)phosphine ligated chalcogen bridged iron
 carbonyl clusters
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              26025
_journal_paper_doi               10.1039/c3ra44788j
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C55 H30 Fe3 O7 P2 Se2'
_chemical_formula_weight         1190.200
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             11-12-19
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             11-12-19
_cell_angle_alpha                69.687(8)
_cell_angle_beta                 79.780(7)
_cell_angle_gamma                67.006(7)
_cell_formula_units_Z            2
_cell_length_a                   13.3152(10)
_cell_length_b                   13.5992(10)
_cell_length_c                   16.6909(16)
_cell_volume                     2606.1(4)
_refine_ls_R_factor_all          0.109
_cod_data_source_file            c3ra44788j.txt
_cod_data_source_block           pm199
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7239319
Synthesis, structure, and polymorphic transitions of praseodymium(iii) and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and Nd(BH<sub>4</sub>)<sub>3</sub>.
Payandeh GharibDoust, SeyedHosein; Heere, Michael; Nervi, Carlo; Sørby, Magnus H; Hauback, Bjørn C; Jensen, Torben R.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8307–8319; doi:10.1039/c8dt00118a

data_7702909
_publ_section_title
;
 Synthesis, structure, and polymorphic transitions of praseodymium(iii)
 and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and
 Nd(BH<sub>4</sub>)<sub>3</sub>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8307
_journal_page_last               8319
_journal_paper_doi               10.1039/c8dt00118a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_iupac          Pr(BH4)3
_chemical_formula_sum            'B3 H12 Pr'
_chemical_formula_weight         185.4359
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.2941(5)
_cell_length_b                   11.2941(5)
_cell_length_c                   11.2941(5)
_cell_measurement_temperature    298
_cell_volume                     1440.64(11)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.007033
_pd_meas_2theta_range_max        10.14400
_pd_meas_2theta_range_min        1.01550
_pd_meas_number_of_points        1300
_pd_proc_2theta_range_inc        0.007033
_pd_proc_2theta_range_max        10.1457
_pd_proc_2theta_range_min        1.0172
_pd_proc_ls_prof_R_factor        1.7574
_pd_proc_ls_prof_wR_expected     0.0942
_pd_proc_ls_prof_wR_factor       4.9871
_pd_proc_wavelength              0.207190
_refine_ls_number_parameters     47
_refine_ls_number_reflns         184
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.1699
_cod_data_source_file            c8dt00118a4.cif
_cod_data_source_block           Pa-3
_cod_original_cell_volume        1440.63(12)
_cod_database_code               7702909
_publcif_datablock.id            {5ae7ce1c-3196-49b6-a6fa-8a5f851342bf}
_pd_proc_ls_prof_cr_factor       9.3360
_pd_proc_ls_prof_cwr_factor      17.1018
_pd_proc_ls_prof_cwr_expected    0.3230
_pd_proc_ls_prof_chi2            2803.1626
_pd_proc_ls_prof_echi2           2954.9089
Synthesis, structure, and polymorphic transitions of praseodymium(iii) and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and Nd(BH<sub>4</sub>)<sub>3</sub>.
Payandeh GharibDoust, SeyedHosein; Heere, Michael; Nervi, Carlo; Sørby, Magnus H; Hauback, Bjørn C; Jensen, Torben R.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8307–8319; doi:10.1039/c8dt00118a

data_7702911
_publ_section_title
;
 Synthesis, structure, and polymorphic transitions of praseodymium(iii)
 and neodymium(iii) borohydride, Pr(BH<sub>4</sub>)<sub>3</sub> and
 Nd(BH<sub>4</sub>)<sub>3</sub>.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8307
_journal_page_last               8319
_journal_paper_doi               10.1039/c8dt00118a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_iupac          Nd(BH4)3
_chemical_formula_sum            'B3 H12 Nd'
_chemical_formula_weight         188.7703
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   11.1386(10)
_cell_length_b                   11.1386(10)
_cell_length_c                   11.1386(10)
_cell_measurement_temperature    542
_cell_volume                     1381.9(2)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_meas_2theta_range_inc        0.007029
_pd_meas_2theta_range_max        10.15990
_pd_meas_2theta_range_min        1.11330
_pd_meas_number_of_points        1289
_pd_proc_2theta_range_inc        0.007029
_pd_proc_2theta_range_max        10.1604
_pd_proc_2theta_range_min        1.1138
_pd_proc_ls_prof_R_factor        1.2959
_pd_proc_ls_prof_wR_expected     0.0608
_pd_proc_ls_prof_wR_factor       4.5365
_pd_proc_wavelength              0.207240
_refine_ls_number_parameters     46
_refine_ls_number_reflns         33
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.1299
_cod_data_source_file            c8dt00118a2.cif
_cod_data_source_block           Fm-3C
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7702911
_publcif_datablock.id            {66d37e8d-5927-467d-bcaa-69d53c38337a}
_pd_proc_ls_prof_cr_factor       19.6195
_pd_proc_ls_prof_cwr_factor      36.8667
_pd_proc_ls_prof_cwr_expected    0.4941
_pd_proc_ls_prof_chi2            5568.1724
_pd_proc_ls_prof_echi2           5982.5254
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n