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_4060041
_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            'C12 H9 Mo N O2 S'
_chemical_formula_weight         327.20
_chemical_name_systematic
; 
 ? 
;
_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                 94.750(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3568(12)
_cell_length_b                   12.5627(16)
_cell_length_c                   14.658(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1166.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0132
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2298
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.6266
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0178(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                1729
_reflns_number_total             2065
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4060041