Dicarbonylchlorido(phenoxythiocarbonyl-κ^2^<i>C</i>,<i>S</i>)bis(triphenylphosphane-κ<i>P</i>)molybdenum(II)
Lee, Gene-Hsiang; Wang, Hsiao-Fen; Yih, Kuang-Hway; Huang, Shou-Ling; Acta Crystallographica Section E 67 (2011) m117–m118; doi:10.1107/S1600536810052530

data_2228639
_publ_section_title
;
 Dicarbonylchlorido(phenoxythiocarbonyl-\k^2^<i>C</i>,<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)molybdenum(II)
;
_journal_coeditor_code           BG2377
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m117
_journal_page_last               m118
_journal_paper_doi               10.1107/S1600536810052530
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mo (C7 H5 O S) Cl (C18 H15 P)2 (C O)2]'
_chemical_formula_moiety         'C45 H35 Cl Mo O3 P2 S'
_chemical_formula_sum            'C45 H35 Cl Mo O3 P2 S'
_chemical_formula_weight         849.12
_chemical_name_systematic
;
Dicarbonylchlorido(phenoxythiocarbonyl-
\k^2^<i>C</i>,<i>S</i>)bis(triphenylphosphane-\k<i>P</i>)molybdenum(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.088(2)
_cell_angle_beta                 77.476(2)
_cell_angle_gamma                67.212(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5685(10)
_cell_length_b                   12.5224(11)
_cell_length_c                   16.3983(14)
_cell_measurement_reflns_used    2285
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      2.20
_cell_volume                     1949.7(3)
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25423
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9442
_exptl_absorpt_correction_T_min  0.9127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0566P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                6714
_reflns_number_total             8942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2377.cif
_cod_data_source_block           I
_cod_database_code               2228639
_cod_database_fobs_code          2228639