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_4074563
_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 H45 Ir2 N2 O4 S2, C F3 O3 S '
_chemical_formula_sum            'C35 H45 F3 Ir2 N2 O7 S3'
_chemical_formula_weight         1143.36
_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'
_cell_angle_alpha                69.227(5)
_cell_angle_beta                 86.128(7)
_cell_angle_gamma                83.760(7)
_cell_formula_units_Z            4
_cell_length_a                   15.028(3)
_cell_length_b                   15.560(3)
_cell_length_c                   18.069(3)
_cell_measurement_reflns_used    15961
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.6
_cell_volume                     3925.2(13)
_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    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9533
_diffrn_measured_fraction_theta_max 0.8205
_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  0.045
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36510
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.37
_exptl_absorpt_coefficient_mu    7.015
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.24
_refine_diff_density_min         -2.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         17194
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.0120
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 0.7500\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                13680
_reflns_number_total             21198
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om060777msi20060825_061937.cif
_cod_data_source_block           '__compound3'
_cod_original_cell_volume        3925.0(12)
_cod_original_formula_sum        'C35 H45 F3 Ir2 N2 O7 S3 '
_cod_database_code               4074563