Tricarbonyl[η^5^-2-(methyldiphenylphosphaniumyl)-1,3,4-triphenylcyclopentadienyl]molybdenum(0)
Xu, Tao; Ye, Junwei; Gong, Weitao; Lin, Yuan; Ning, Guiling; Acta Crystallographica Section E 66 (2010) m1391–; doi:10.1107/S1600536810039747

data_2228074
_publ_section_title
;
 Tricarbonyl[\h^5^-2-(methyldiphenylphosphaniumyl)-1,3,4-triphenylcyclopentadienyl]molybdenum(0)
;
_journal_coeditor_code           WM2404
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1391
_journal_paper_doi               10.1107/S1600536810039747
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo (C36 H29 P) (C O)3]'
_chemical_formula_moiety         'C39 H29 Mo O3 P'
_chemical_formula_sum            'C39 H29 Mo O3 P'
_chemical_formula_weight         672.53
_chemical_name_systematic
;
Tricarbonyl[\h^5^-2-(methyldiphenylphosphaniumyl)-1,3,4-
triphenylcyclopentadienyl]molybdenum(0)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.609(7)
_cell_length_b                   10.440(3)
_cell_length_c                   14.522(5)
_cell_measurement_reflns_used    7157
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.17
_cell_volume                     3276.1(18)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18060
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_T_max  0.9308
_exptl_absorpt_correction_T_min  0.9092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.232
_refine_ls_abs_structure_details 'Flack (1983), 3271 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0086P)^2^+1.1254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                6119
_reflns_number_total             7157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2404.cif
_cod_data_source_block           I
_cod_original_cell_volume        3276.3(17)
_cod_database_code               2228074
_cod_database_fobs_code          2228074