A Sulfonylimido-Bridged Coordinatively Unsaturated Diiridium Complex: Intramolecular C−H Bond Activation Promoted by a Weak Acid
Ishiwata, Koji; Kuwata, Shigeki; Ikariya, Takao; Organometallics 25 (2006) 5847–; doi:10.1021/om060777m

data_4074562
_publ_section_title
;
 A Sulfonylimido-Bridged Coordinatively Unsaturated Diiridium
 Complex:&#x00A0; Intramolecular C&#x2212;H Bond Activation Promoted by a
 Weak Acid
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5847
_journal_paper_doi               10.1021/om060777m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C34 H44 Ir2 N2 O4 S2 '
_chemical_formula_sum            'C34 H44 Ir2 N2 O4 S2'
_chemical_formula_weight         993.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.210(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.195(9)
_cell_length_b                   14.417(8)
_cell_length_c                   17.929(11)
_cell_measurement_reflns_used    13507
_cell_measurement_temperature    193
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.5
_cell_volume                     3372(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9912
_diffrn_measured_fraction_theta_max 0.8954
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30520
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.36
_exptl_absorpt_coefficient_mu    8.070
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.34
_refine_diff_density_min         -1.67
_refine_ls_extinction_coef       18.5(77)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7690
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                5826
_reflns_number_total             9954
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060777msi20060825_061937.cif
_cod_data_source_block           '__compound1'
_cod_original_cell_volume        3372.4(35)
_cod_original_formula_sum        'C34 H44 Ir2 N2 O4 S2 '
_cod_database_code               4074562