Acetonitrile hydration versus molybdenum oxidation at the sulfur-rich bimetallic site {MoIII2Cp2(μ-SMe)3}+. Crystal structure of the μ-η1 ∶ η1-amidato complex [Mo2Cp2(μ-MeCONH)(μ-SMe)3]
Schollhammer, Philippe; Le Hénanf, Marc; Le Roy-Le Floch, Christine; Pétillon, François Y.; Talarmin, Jean; Muir, Kenneth W.; Journal of the Chemical Society, Dalton Transactions  (2001) 1573–; doi:10.1039/b100986i

data_7010602
_publ_section_title
;
 Acetonitrile hydration versus molybdenum oxidation at the sulfur-rich
 bimetallic site {MoIII2Cp2(\m-SMe)3}+. Crystal structure of the
 \m-\h1&#x2005;&#x2236;&#x2005;\h1-amidato complex
 [Mo2Cp2(\m-MeCONH)(\m-SMe)3]
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1573
_journal_paper_doi               10.1039/b100986i
_journal_year                    2001
_chemical_formula_moiety         'C15 H23 Mo2 N O S3'
_chemical_formula_sum            'C15 H23 Mo2 N O S3'
_chemical_formula_weight         521.4
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             2000-09-21T15:48:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.790(6)
_cell_length_b                   13.841(5)
_cell_length_c                   16.717(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.1
_cell_volume                     3653(3)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1271
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            5371
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 129
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.7657
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0794P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                1793
_reflns_number_total             3767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100986i.txt
_cod_data_source_block           km1299
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7010602