Structure and Bonding in the Unsaturated Hydride- and Hydrocarbyl-Bridged Complexes [Mo2(η5-C5H5)2(μ-X)(μ-PCy2)(CO)2] (X = H, CH3, CH2Ph, Ph). Evidence for the Presence of α-Agostic and π-Bonding Interactions†
García, M. Esther; Ramos, Alberto; Ruiz, Miguel A.; Lanfranchi, Maurizio; Marchio, Luciano; Organometallics 26 (2007) 6197–; doi:10.1021/om7007265

data_4073925
_publ_section_title
;
 Structure and Bonding in the Unsaturated Hydride- and Hydrocarbyl-Bridged
 Complexes [Mo2(\h5-C5H5)2(\m-X)(\m-PCy2)(CO)2] (X = H, CH3, CH2Ph, Ph).
 Evidence for the Presence of \a-Agostic and \p-Bonding
 Interactions&#x2020;
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6197
_journal_paper_doi               10.1021/om7007265
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C28.50 H35.75 Cl0.25 Mo2 O2 P'
_chemical_formula_sum            'C28.5 H35.75 Cl0.25 Mo2 O2 P'
_chemical_formula_weight         642.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.388(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.751(4)
_cell_length_b                   10.243(3)
_cell_length_c                   29.979(8)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.64
_cell_volume                     5441(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    ORTEP
_computing_publication_material  'WinGX facilities'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.765
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'theta and omega scan'
_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  0.1764
_diffrn_reflns_av_sigmaI/netI    0.1316
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21447
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.129(8)
_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   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2641
_reflns_number_gt                3326
_reflns_number_total             4561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007265-file002.cif
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C28.50 H35.75 Cl0.25 Mo2 O2 P'
_cod_database_code               4073925