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_4063470
_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
;
        C16 H25 Mo2 S4 1+, C24 H20 B 1-, H2 O
;
_chemical_formula_sum            'C40 H47 B Mo2 O S4'
_chemical_formula_weight         874.71
_chemical_name_systematic
;
 ?
;
_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_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             2007-12-14T10:32:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.308(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8598(12)
_cell_length_b                   10.0786(6)
_cell_length_c                   22.2717(19)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2.37
_cell_volume                     3827.4(5)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
        (compiled Mar 17 2006,10:57:34)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
        (compiled Mar 17 2006,10:57:34)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
        (compiled Mar 17 2006,10:57:34)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method
;
        stepped phi-scan over 329 deg
        step 1 deg, exposure time 120 s
;
_diffrn_orient_matrix_UB_11      0.0221894958
_diffrn_orient_matrix_UB_12      0.0592683646
_diffrn_orient_matrix_UB_13      0.0042024186
_diffrn_orient_matrix_UB_21      -0.0287743218
_diffrn_orient_matrix_UB_22      0.0324047828
_diffrn_orient_matrix_UB_23      0.0107130814
_diffrn_orient_matrix_UB_31      0.0200515127
_diffrn_orient_matrix_UB_32      -0.0190795439
_diffrn_orient_matrix_UB_33      0.0312301124
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11385
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.67
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  200
_exptl_absorpt_coefficient_mu    0.905
_exptl_absorpt_correction_T_max  1.09924
_exptl_absorpt_correction_T_min  0.93786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
        (compiled Mar 17 2006,10:57:34)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'planar fragment, main face (100)'
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3863
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                2746
_reflns_number_total             3863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900901s_si_002.cif
_cod_data_source_block           scarre1-compound8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 
;
_cod_database_code               4063470