[(η<sup>3</sup>-Bi<sub>3</sub>)<sub>2</sub>(IrCO)<sub>6</sub>(μ<sub>4</sub>-Bi)<sub>3</sub>]<sup>3-</sup>: a new archetype of a 15-vertex deltahedral hybrid from Bi<sub>x</sub><sup>x-</sup>-coordination aggregation of cationic [IrCO]<sup>+</sup> units.
Li, Zhenyu; Liu, Caiping; Wu, Jie; Lin, Zian; Xu, Li; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12013–12017; doi:10.1039/c9dt02559f

data_7700527
_publ_section_title
;
 [(\h<sup>3</sup>-Bi<sub>3</sub>)<sub>2</sub>(IrCO)<sub>6</sub>(\m<sub>4</sub>-Bi)<sub>3</sub>]<sup>3-</sup>:
 a new archetype of a 15-vertex deltahedral hybrid from
 Bi<sub>x</sub><sup>x-</sup>-coordination aggregation of cationic
 [IrCO]<sup>+</sup> units.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12013
_journal_page_last               12017
_journal_paper_doi               10.1039/c9dt02559f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C60 H108 Bi9 Ir6 K3 N6 O24'
_chemical_formula_weight         4448.84
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
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_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
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_audit_update_record
;
2018-11-21 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.34
_cell_volume                     15587.5(14)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_l_min       -59
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.844
_exptl_crystal_description       Needle
_exptl_crystal_F_000             11808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.348
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_refine_ls_extinction_coef       0.000021(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3208
_refine_ls_number_restraints     257
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1500.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2926
_reflns_number_total             3208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02559f2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700527.cif.
;
_cod_original_cell_volume        15587.4(17)
_cod_database_code               7700527
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              6574
_shelx_fab_checksum              11213