Mixed Bis(μ-silylene) and (μ-Silylene)/(μ-Germylene) Complexes Involving the Rh/Ir Metal Combination: Nature of the Si...Si Interactions in the Bis(μ-silylene) Species
Md Hosnay Mobarok; Robert McDonald; Michael J. Ferguson; Martin Cowie; Inorganic Chemistry 51 (2012) 9249–9258; doi:10.1021/ic300720y

data_4330149
_publ_section_title
;
 Mixed Bis(\m-silylene) and (\m-Silylene)/(\m-Germylene) Complexes
 Involving the Rh/Ir Metal Combination: Nature of the Si...Si Interactions
 in the Bis(\m-silylene) Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9249
_journal_page_last               9258
_journal_paper_doi               10.1021/ic300720y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C64 H55 Cl Ir O2 P4 Rh Si2, 2(C7 H8)'
_chemical_formula_sum            'C78 H71 Cl Ir O2 P4 Rh Si2'
_chemical_formula_weight         1550.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3869(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.1970(8)
_cell_length_b                   23.1105(10)
_cell_length_c                   29.3930(12)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.39
_cell_volume                     13634.4(10)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            54580
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  0.7496
_exptl_absorpt_correction_T_min  0.4400
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       prism
_exptl_crystal_F_000             6256
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         14019
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+48.5888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                11967
_reflns_number_total             14019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic300720y_si_002_3.cif
_cod_data_source_block           cow1132
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330149