Investigations of Pyridine-2-thiol as a Ligand: Synthesis and X-ray Structures of the Mixed Mo-Mn Dinuclear Complex CpMoMn(CO)3(μ-CO)(μ-η2-pyS)(μ-η1-pyS), the Electron-Deficient Trimolybdenum Cluster Cp3Mo3(μ-CO)2(μ-S)(μ3-S)(μ-η2-NC5H4), and the Mononuclear CpMo(CO)2(μ-η2-pyS)
Noorjahan Begum; Shariff E. Kabir; G. M. Golzar Hossain; A. F. M. Mahfuzur Rahman; Edward Rosenberg; Organometallics 24 (2005) 266–271; doi:10.1021/om040112p

data_4060043
_publ_section_title
;
 Investigations of Pyridine-2-thiol as a Ligand: Synthesis and X-ray
 Structures of the Mixed Mo-Mn Dinuclear Complex
 CpMoMn(CO)3(\m-CO)(\m-\h2-pyS)(\m-\h1-pyS), the Electron-Deficient
 Trimolybdenum Cluster Cp3Mo3(\m-CO)2(\m-S)(\m3-S)(\m-\h2-NC5H4), and
 the Mononuclear CpMo(CO)2(\m-\h2-pyS)
;
_journal_name_full               Organometallics
_journal_page_first              266
_journal_page_last               271
_journal_paper_doi               10.1021/om040112p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C22 H19 Mo3 N O2 S2'
_chemical_formula_weight         681.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2087(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2230(5)
_cell_length_b                   16.7951(5)
_cell_length_c                   9.5772(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2118.14(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16841
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.6945
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                3484
_reflns_number_total             4819
_reflns_threshold_expression     >2sigma(I)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               4060043