Trapping of a Doubly Unsaturated Dinuclear Iridium(II) Sulfonylimido Complex with Phosphine and Lewis Acidic Group 11 and 12 Metals
Kimura, Takashi; Ishiwata, Koji; Kuwata, Shigeki; Ikariya, Takao; Organometallics 31 (2012) 1204–; doi:10.1021/om201218j

data_4068206
_publ_section_title
;
 Trapping of a Doubly Unsaturated Dinuclear Iridium(II) Sulfonylimido
 Complex with Phosphine and Lewis Acidic Group 11 and 12 Metals
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              1204
_journal_paper_doi               10.1021/om201218j
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C21 H33 Cl2 Ir2 N O2 S Zn'
_chemical_formula_sum            'C21 H33 Cl2 Ir2 N O2 S Zn'
_chemical_formula_weight         884.28
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.460(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.259(5)
_cell_length_b                   11.096(4)
_cell_length_c                   17.234(6)
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    193
_cell_measurement_theta_max      31.50
_cell_measurement_theta_min      3.00
_cell_volume                     2721.8(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20696
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.946
_exptl_absorpt_correction_T_max  0.335
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.940
_refine_diff_density_min         -2.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6197
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0100\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                4396
_reflns_number_total             6200
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om201218j_si_001.cif
_cod_data_source_block           '_[(Cp*Ir)2(mu-NMs)ZnCl2](7)'
_cod_original_cell_volume        2721.8(16)
_cod_database_code               4068206