Carbon−Sulfur Bond Cleavage of Methyl-Substituted Thiophenes with Iridium(III)
Grochowski, Matthew R.; Brennessel, William W.; Jones, William D.; Organometallics 28 (2009) 2661–; doi:10.1021/om900114m

data_4069269
_publ_section_title
;
 Carbon&#x2212;Sulfur Bond Cleavage of Methyl-Substituted Thiophenes with
 Iridium(III)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2661
_journal_paper_doi               10.1021/om900114m
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C26 H42 Cl2 Ir2 O S'
_chemical_formula_sum            'C26 H42 Cl2 Ir2 O S'
_chemical_formula_weight         857.96
_chemical_name_common            jonmg18
_chemical_name_systematic
;
 [Cp*IrCl]2(mu-H)(mu-S-3hexyl-2-one), 8
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.881(4)
_cell_length_b                   13.857(3)
_cell_length_c                   22.402(5)
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      37.44
_cell_measurement_theta_min      2.86
_cell_volume                     5551(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            129413
_diffrn_reflns_theta_full        37.78
_diffrn_reflns_theta_max         37.78
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    9.865
_exptl_absorpt_correction_T_max  0.6183
_exptl_absorpt_correction_T_min  0.1036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.731
_refine_diff_density_min         -3.357
_refine_diff_density_rms         0.270
_refine_ls_abs_structure_details
'Flack H D (1983), 14264 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         29379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+15.7537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                24140
_reflns_number_total             29379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900114m_si_002.cif
_cod_data_source_block           jonmg18
_cod_database_code               4069269