Acid‒Base Bifunction and Umpolung of the Bridging Hydride in a Coordinatively Unsaturated Mesylimido- and Hydrido-Bridged Diiridium Complex
Arita, Hiroko; Ishiwata, Koji; Kuwata, Shigeki; Ikariya, Takao; Organometallics 27 (2008) 493–; doi:10.1021/om7009705

data_4070731
_publ_section_title
;
 Acid--Base Bifunction and Umpolung of the Bridging Hydride in a
 Coordinatively Unsaturated Mesylimido- and Hydrido-Bridged Diiridium
 Complex
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              493
_journal_paper_doi               10.1021/om7009705
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C21 H35 Cl2 Ir2 N O2 S '
_chemical_formula_sum            'C21 H35 Cl2 Ir2 N O2 S'
_chemical_formula_weight         820.92
_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                114.224(7)
_cell_angle_beta                 91.944(4)
_cell_angle_gamma                92.901(4)
_cell_formula_units_Z            4
_cell_length_a                   12.244(5)
_cell_length_b                   14.843(7)
_cell_length_c                   15.510(7)
_cell_measurement_reflns_used    8796
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.8
_cell_volume                     2563(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29678
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.60
_exptl_absorpt_coefficient_mu    10.710
_exptl_absorpt_correction_T_max  0.040
_exptl_absorpt_correction_T_min  0.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.80
_refine_diff_density_min         -3.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     591
_refine_ls_number_reflns         11559
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                8923
_reflns_number_total             11560
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om7009705-file011.cif
_cod_data_source_block           '__1'
_cod_original_cell_volume        2562.7(19)
_cod_original_formula_sum        'C21 H35 Cl2 Ir2 N O2 S '
_cod_database_code               4070731