Bis(carbonyl-κ<i>C</i>)(<i>N</i>,<i>N</i>-dimethylthiocarbamoyl-κ^2^<i>C</i>,<i>S</i>)(pyridine-2-thiolato-κ^2^<i>N</i>,<i>S</i>)(triphenylphosphine-κ<i>P</i>)molybdenum(II)
Yih, Kuang-Hway; Wang, Hsiao-Fen; Lee, Gene-Hsiang; Acta Crystallographica Section E 66 (2010) m1189–m1190; doi:10.1107/S1600536810034562

data_2227161
_publ_section_title
;
 Bis(carbonyl-\k<i>C</i>)(<i>N</i>,<i>N</i>-dimethylthiocarbamoyl-\k^2^<i>C</i>,<i>S</i>)(pyridine-2-thiolato-\k^2^<i>N</i>,<i>S</i>)(triphenylphosphine-\k<i>P</i>)molybdenum(II)
;
_journal_coeditor_code           BG2366
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1189
_journal_page_last               m1190
_journal_paper_doi               10.1107/S1600536810034562
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mo (C3 H6 N S) (C5 H4 N S) (C18 H15 P) (C O)2]'
_chemical_formula_moiety         'C28 H25 Mo N2 O2 P S2'
_chemical_formula_sum            'C28 H25 Mo N2 O2 P S2'
_chemical_formula_weight         612.53
_chemical_name_systematic
;
Bis(carbonyl-\k<i>C</i>)(<i>N</i>,<i>N</i>-dimethylthiocarbamoyl-
\k^2^<i>C</i>,<i>S</i>)(pyridine-2-thiolato-
\k^2^<i>N</i>,<i>S</i>)(triphenylphosphine-\k<i>P</i>)molybdenum(II)
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.0947(8)
_cell_length_b                   15.8720(6)
_cell_length_c                   17.8596(7)
_cell_measurement_reflns_used    3107
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.85
_cell_measurement_theta_min      2.31
_cell_volume                     5430.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \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  0.0885
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41353
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         12460
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0357P)^2^+4.9994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                8888
_reflns_number_total             12460
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227161
_cod_database_fobs_code          2227161