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_4073924
_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_sum            'C31 H39 Mo2 O2 P'
_chemical_formula_weight         666.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 108.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.308(5)
_cell_length_b                   29.438(10)
_cell_length_c                   9.913(4)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     2849(2)
_computing_cell_refinement       'local programs'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'WinGX package'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       theta/2theta
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1778
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5288
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.816
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                2504
_reflns_number_total             4996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007265-file002.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               4073924