3-Center-4-Electron Bonding in [(silox)2MoNtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate
Devon C. Rosenfeld; Peter T. Wolczanski; Khaldoon A. Barakat; Corneliu Buda; Thomas R. Cundari; Journal of the American Chemical Society 127 (2005) 8262–8263; doi:10.1021/ja051070e

data_4111749
_publ_section_title
;
 3-Center-4-Electron Bonding in [(silox)2MoNtBu]2(\m-Hg) Controls
 Reactivity while Frontier Orbitals Permit a Dimolybdenum \p-Bond Energy
 Estimate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8262
_journal_page_last               8263
_journal_paper_doi               10.1021/ja051070e
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C28 H63 Hg0.5 Mo N O2 Si2'
_chemical_formula_weight         698.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.357(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.922(3)
_cell_length_b                   15.656(4)
_cell_length_c                   16.346(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3556.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg.omega 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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44605
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      0
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.463
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+3.5939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                6712
_reflns_number_total             8812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051070esi20050218_035804.cif
_cod_data_source_block           dcr493
_cod_original_cell_volume        3556.8(14)
_cod_original_formula_sum        'C28 H63 Hg0.50 Mo N O2 Si2'
_cod_database_code               4111749