(μ-4-Methylbenzenethiolato-κ^2^<i>S</i>:<i>S</i>)bis[carbonyl(η^5^-cyclopentadienyl)molybdenum(II)]
Wong, Richard Chee Seng; Ooi, Mei Lee; Ng, Seik Weng; Acta Crystallographica Section E 64 (2008) m695–; doi:10.1107/S1600536808010751

data_2218080
_publ_section_title
(\m-4-Methylbenzenethiolato-\k^2^<i>S</i>:<i>S</i>)bis[carbonyl(\h^5^-cyclopentadienyl)molybdenum(II)]
_journal_coeditor_code           CI2579
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m695
_journal_paper_doi               10.1107/S1600536808010751
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mo2 (C5 H5)2 (C7 H7 S)2 (C O)2]'
_chemical_formula_moiety         'C26 H24 Mo2 O2 S2'
_chemical_formula_sum            'C26 H24 Mo2 O2 S2'
_chemical_formula_weight         624.45
_chemical_name_systematic
;
(\m-4-Methylbenzenethiolato-\k^2^S:S)bis[carbonyl(\h^5^-
cyclopentadienyl)molybdenum(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.245(2)
_cell_length_b                   10.1350(10)
_cell_length_c                   18.042(2)
_cell_measurement_reflns_used    2210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      2.3
_cell_volume                     2340.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14384
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.272
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green--brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.604
_refine_diff_density_min         -1.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0453P)^2^+1.5589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3915
_reflns_number_total             5374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2579.cif
_cod_data_source_block           I
_cod_original_cell_volume        2340.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218080
_cod_database_fobs_code          2218080