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_4087107
_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         'C6 H20 B9 S Tl'
_chemical_formula_sum            'C6 H20 B9 S Tl'
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 108.810(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3844(14)
_cell_length_b                   10.7779(17)
_cell_length_c                   14.414(2)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     1380.0(4)
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_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 DUO CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16747
_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         28.999
_diffrn_reflns_theta_min         2.297
_exptl_absorpt_coefficient_mu    11.818
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.250
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_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0135P)^2^+0.8796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0706
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_reflns_number_gt                3041
_reflns_number_total             3681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om6b00858_si_008.cif
_cod_data_source_block           10
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_shelx_estimated_absorpt_t_min   0.104
_shelx_estimated_absorpt_t_max   0.156
_shelxl_version_number           2014/6
_shelx_res_checksum              94448
_shelx_hkl_checksum              76127