Organorhodium(III)- and Iridium(III)-Substituted 20-Tungstobismuthates(III) and -Antimonates(III), [(MCp*)<sub>2</sub>X<sub>2</sub>W<sub>20</sub>O<sub>70</sub>]<sup>10-</sup> (M = Rh<sup>III</sup> and Ir<sup>III</sup>; X = Bi<sup>III</sup> and Sb<sup>III</sup>).
Mougharbel, Ali S.; Ahmedi, Sihana; Bhattacharya, Saurav; Rajan, Ananthu; Kortz, Ulrich; ACS omega 6 (2021) 34494–34500; doi:10.1021/acsomega.1c04707

data_4519257
_publ_section_title
;
 Organorhodium(III)- and Iridium(III)-Substituted
 20-Tungstobismuthates(III) and -Antimonates(III),
 [(MCp*)<sub>2</sub>X<sub>2</sub>W<sub>20</sub>O<sub>70</sub>]<sup>10-</sup>
 (M = Rh<sup>III</sup> and Ir<sup>III</sup>; X = Bi<sup>III</sup> and
 Sb<sup>III</sup>).
;
_journal_issue                   50
_journal_name_full               'ACS omega'
_journal_page_first              34494
_journal_page_last               34500
_journal_paper_doi               10.1021/acsomega.1c04707
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C20 H30 Ir2 Na3.5 O89 Sb2 W20'
_chemical_formula_weight         6079.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.028(3)
_cell_angle_beta                 100.372(3)
_cell_angle_gamma                113.516(3)
_cell_formula_units_Z            2
_cell_length_a                   17.1405(19)
_cell_length_b                   19.507(2)
_cell_length_c                   23.730(3)
_cell_measurement_reflns_used    27775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.470
_cell_measurement_theta_min      1.394
_cell_volume                     6756.7(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_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  0.1229
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            118159
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.470
_diffrn_reflns_theta_min         1.394
_exptl_absorpt_coefficient_mu    19.388
_exptl_absorpt_correction_T_max  0.119
_exptl_absorpt_correction_T_min  0.048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    2.988
_exptl_crystal_description       Block
_exptl_crystal_F_000             5273
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         8.422
_refine_diff_density_min         -4.227
_refine_diff_density_rms         0.866
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         27775
_refine_ls_number_restraints     684
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1586P)^2^+132.4772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17468
_reflns_number_total             27775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c04707_si_004.cif
_cod_data_source_block           Ir2Sb2W20
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        6756.6(13)
_cod_original_formula_sum        'C20 H30 Ir2 Na3.50 O89 Sb2 W20'
_cod_database_code               4519257
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              52867
_shelx_hkl_checksum              57688
_shelx_fab_checksum              60509