Polyhedral Rearrangements in the Complexes of Rhodium and Iridium with Isomeric Carborane Anions [7,8-Me2-X-SMe2-7,8-nido-C2B9H8]− (X = 9 and 10)
Vinogradov, Mikhail M.; Nelyubina, Yulia V.; Pavlov, Alexander A.; Novikov, Valentin V.; Shvydkiy, Nikita V.; Kudinov, Alexander R.; Organometallics 36 (2017) 791–; doi:10.1021/acs.organomet.6b00858

data_4087106
_publ_section_title
;
 Polyhedral Rearrangements in the Complexes of Rhodium and Iridium with
 Isomeric Carborane Anions [7,8-Me2-X-SMe2-7,8-nido-C2B9H8]&#x2212; (X = 9
 and 10)
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              791
_journal_paper_doi               10.1021/acs.organomet.6b00858
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C14 H32 B9 Ir S'
_chemical_formula_sum            'C14 H32 B9 Ir S'
_chemical_formula_weight         521.94
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 102.6040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7874(7)
_cell_length_b                   8.9216(4)
_cell_length_c                   31.0087(14)
_cell_measurement_reflns_used    4046
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3992.3(3)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'APEX2 (Bruker, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -11
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_diffrn_reflns_limit_l_min       -39
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         1.724
_exptl_absorpt_coefficient_mu    6.788
_exptl_absorpt_correction_T_max  0.0237
_exptl_absorpt_correction_T_min  0.0040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.150
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_refine_diff_density_min         -2.335
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0449P)^2^+1.8489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1156
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_reflns_number_gt                6673
_reflns_number_total             8720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00858_si_004.cif
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_cod_database_code               4087106
_shelx_estimated_absorpt_t_min   0.200
_shelx_estimated_absorpt_t_max   0.429
_shelxl_version_number           2014/6
_shelx_res_checksum              29934
_shelx_hkl_checksum              1848