Silyl Derivatives of [Bis(8-quinolyl)methylsilyl]iridium(III) Complexes: Catalytic Redistribution of Arylsilanes and Dehydrogenative Arene Silylation
Sangtrirutnugul, Preeyanuch; Tilley, T. Don; Organometallics 26 (2007) 5557–; doi:10.1021/om700494q

data_4073608
_publ_section_title
;
 Silyl Derivatives of [Bis(8-quinolyl)methylsilyl]iridium(III)
 Complexes:&#x00A0; Catalytic Redistribution of Arylsilanes and
 Dehydrogenative Arene Silylation
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5557
_journal_paper_doi               10.1021/om700494q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C41 H36 Ir N4 Si2, C F3 O3 S '
_chemical_formula_sum            'C42 H36 F3 Ir N4 O3 S Si2'
_chemical_formula_weight         982.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Wed Mar 28 19:23:29 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                85.880(1)
_cell_angle_beta                 78.420(1)
_cell_angle_gamma                75.287(1)
_cell_formula_units_Z            2
_cell_length_a                   11.4977(5)
_cell_length_b                   12.2351(6)
_cell_length_c                   14.9903(7)
_cell_measurement_reflns_used    7722
_cell_measurement_temperature    159.2
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.3
_cell_volume                     1997.62(16)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_measured_fraction_theta_full 0.8879
_diffrn_measured_fraction_theta_max 0.8879
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10890
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.522
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.451
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6518
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.0240
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0292
_refine_ls_wR_factor_ref         0.0292
_reflns_number_gt                6518
_reflns_number_total             8130
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            om700494q-file002.cif
_cod_data_source_block           nuch31
_cod_original_sg_symbol_Hall     '-P 1       '
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C42 H36 F3 Ir N4 O3 S Si2 '
_cod_database_code               4073608