Carbon−Sulfur Bond Activation of Dibenzothiophenes and Phenoxythiin by [Rh(dippe)(μ-H)]2and [Rh2(dippe)2(μ-Cl)(μ-H)]†
Oster, Stephen S.; Grochowski, Matthew R.; Lachicotte, Rene J.; Brennessel, William W.; Jones, William D.; Organometallics 29 (2010) 4923–; doi:10.1021/om1001815

data_4065883
_publ_section_title
;
 Carbon&#x2212;Sulfur Bond Activation of Dibenzothiophenes and
 Phenoxythiin by [Rh(dippe)(\m-H)]2and [Rh2(dippe)2(\m-Cl)(\m-H)]&#x2020;
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4923
_journal_paper_doi               10.1021/om1001815
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C54 H86 P4 Rh2 S2'
_chemical_formula_sum            'C54 H86 P4 Rh2 S2'
_chemical_formula_weight         1129.05
_chemical_name_common            '[Rh(dippe)(mu-S-3-MeC12H8)]2 (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                 96.491(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2048(14)
_cell_length_b                   15.6941(11)
_cell_length_c                   16.7713(12)
_cell_measurement_reflns_used    4042
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.05
_cell_measurement_theta_min      2.44
_cell_volume                     5284.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1289
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46669
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.9038
_exptl_absorpt_correction_T_min  0.8747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.503
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+1.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                6757
_reflns_number_total             12038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1001815_si_002.cif
_cod_data_source_block           jonmg23_cmpd5
_cod_database_code               4065883