Carbon‒Sulfur and Carbon‒Halogen Bond Cleavage of Acyclic or Cyclic Thioethers, Thiophenes, and Dihaloalkanes with the Trithiolato-Bridged Cation [Mo2Cp2(μ-SMe)3(MeCN)2]+
Ojo, Wilfried-Solo; Pétillon, François Y.; Schollhammer, P.; Talarmin, Jean; Organometallics 29 (2010) 448–462; doi:10.1021/om900901s

data_4063469
_publ_section_title
;
 Carbon--Sulfur and Carbon--Halogen Bond Cleavage of Acyclic or Cyclic
 Thioethers, Thiophenes, and Dihaloalkanes with the Trithiolato-Bridged
 Cation [Mo2Cp2(\m-SMe)3(MeCN)2]+
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              448
_journal_page_last               462
_journal_paper_doi               10.1021/om900901s
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C13 H19 Mo2 S4, C24 H20 B'
_chemical_formula_sum            'C37 H39 B Mo2 S4'
_chemical_formula_weight         814.61
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_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            2
_cell_length_a                   14.6955(4)
_cell_length_b                   14.6955(4)
_cell_length_c                   7.7749(4)
_cell_measurement_temperature    170(2)
_cell_volume                     1679.05(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19843
_diffrn_reflns_theta_full        33.05
_diffrn_reflns_theta_max         33.05
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.102
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3185
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+0.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                2847
_reflns_number_total             3185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900901s_si_002.cif
_cod_data_source_block           2-compound6
_cod_database_code               4063469