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_4087042
_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         'C16 H35 B9 Ru S'
_chemical_formula_sum            'C16 H35 B9 Ru S'
_chemical_formula_weight         457.86
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_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_b                   10.0797(5)
_cell_length_c                   14.1728(7)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2146.54(18)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
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_computing_molecular_graphics    'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2014)'
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_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.020
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 2444 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5717
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0309P)^2^+0.2317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5381
_reflns_number_total             5717
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4087039--4087043.cif.'
_cod_original_cell_volume        2146.53(18)
_cod_database_code               4087042
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.886
_shelxl_version_number           2014/6
_shelx_res_checksum              53157
_shelx_hkl_checksum              6078