Hypoelectronic 8-11-Vertex Irida- and Rhodaboranes.
Roy, Dipak Kumar; Borthakur, Rosmita; Prakash, Rini; Bhattacharya, Somnath; Jagan, Rajamony; Ghosh, Sundargopal; Inorganic chemistry 55 (2016) 4764–4770; doi:10.1021/acs.inorgchem.6b00076

data_4347360
_publ_section_title
;
 Hypoelectronic 8-11-Vertex Irida- and Rhodaboranes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4764
_journal_page_last               4770
_journal_paper_doi               10.1021/acs.inorgchem.6b00076
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C20 H38 B8 Ir2'
_chemical_formula_weight         749.38
_space_group_crystal_system      tetragonal
_space_group_IT_number           106
_space_group_name_Hall           'P 4c -2ab'
_space_group_name_H-M_alt        'P 42 b c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9473(10)
_cell_length_b                   23.9473(10)
_cell_length_c                   9.1337(4)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.4
_cell_volume                     5237.9(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            79585
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.701
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    10.158
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 1479 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     236
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0221P)^2^+25.0046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.880
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                3778
_reflns_number_total             4356
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00076_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        5237.9(5)
_cod_database_code               4347360
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.430
_shelx_res_checksum              15790
_shelx_hkl_checksum              45089