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_4063468
_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_absolute_configuration ad
_chemical_formula_moiety
;
C15 H24 Cl Mo2 S4 1+,  F6 P 1-
;
_chemical_formula_sum            'C15 H24 Cl F6 Mo2 P S4'
_chemical_formula_weight         704.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-03-19T15:42:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7338(3)
_cell_length_b                   13.3930(3)
_cell_length_c                   13.9952(4)
_cell_measurement_reflns_used    8562
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.7848
_cell_measurement_theta_min      2.6381
_cell_volume                     2386.79(10)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'Sapphire 2 (CCD)'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'X-CALIBUR-2 CCD 4-circle diffractometer'
_diffrn_measurement_method       phi-scan
_diffrn_orient_matrix_UB_11      -0.0532577482
_diffrn_orient_matrix_UB_12      -0.0081163481
_diffrn_orient_matrix_UB_13      0.0126448811
_diffrn_orient_matrix_UB_21      0.0122736364
_diffrn_orient_matrix_UB_22      -0.049699829
_diffrn_orient_matrix_UB_23      0.0134932323
_diffrn_orient_matrix_UB_31      0.0107646723
_diffrn_orient_matrix_UB_32      0.0163869428
_diffrn_orient_matrix_UB_33      0.0471894865
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15187
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.64
_diffrn_standards_interval_count 40
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.8536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent black'
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       planar
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3842
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                3218
_reflns_number_total             3842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900901s_si_002.cif
_cod_data_source_block           mute-b-compound4
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4063468