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_4069267
_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         'C25 H42 Cl2 Ir2 S'
_chemical_formula_sum            'C25 H42 Cl2 Ir2 S'
_chemical_formula_weight         829.95
_chemical_name_common            jonmg06
_chemical_name_systematic
;
 [Cp*IrCl]2(mu-H)(mu-n-pentyl), 5
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3884(14)
_cell_length_b                   15.392(2)
_cell_length_c                   19.126(3)
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      33.15
_cell_measurement_theta_min      2.65
_cell_volume                     2753.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48913
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    9.936
_exptl_absorpt_correction_T_max  0.5571
_exptl_absorpt_correction_T_min  0.0911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         9961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0174P)^2^+0.3773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0474
_reflns_number_gt                8125
_reflns_number_total             9961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900114m_si_002.cif
_cod_data_source_block           jonmg06
_cod_original_cell_volume        2753.7(7)
_cod_database_code               4069267