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_4073610
_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         'C29 H46 Ir N2 P3 Si, 0.5(C4 H10 O)'
_chemical_formula_sum            'C31 H51 Ir N2 O0.5 P3 Si'
_chemical_formula_weight         772.96
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             'Thu Mar 29 18:24:37 2007 '
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 113.064(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.379(2)
_cell_length_b                   12.243(1)
_cell_length_c                   17.594(2)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    155.2
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      3.3
_cell_volume                     3444.3(6)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9414
_diffrn_measured_fraction_theta_max 0.9414
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16278
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.50
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3964
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.0125
_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         0.0368
_refine_ls_wR_factor_ref         0.0368
_reflns_number_gt                3964
_reflns_number_total             6855
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            om700494q-file004.cif
_cod_data_source_block           nuch29
_cod_depositor_comments
;

2021-04-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1545.92
_cod_original_formula_moiety         '2(C29 H46 Ir N2 P3 Si), C4 H10 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3444.2(6)
_cod_original_sg_symbol_Hall     '-P 2yc      '
_cod_original_sg_symbol_H-M      'P 2/c      '
_cod_original_formula_sum        'C62 H102 Ir2 N4 O P6 Si2 '
_cod_database_code               4073610