Carbon Monoxide, Isocyanide, and Nitrile Complexes of Cationic, d0 Vanadium Bisimides: π-Back Bonding Derived from the π Symmetry, Bonding Metal Bisimido Ligand Orbitals
Henry S. La Pierre; John Arnold; Robert G. Bergman; F. Dean Toste; Inorganic Chemistry 51 (2012) 13334–13344; doi:10.1021/ic302044q

data_4331337
_publ_section_title
;
 Carbon Monoxide, Isocyanide, and Nitrile Complexes of Cationic, d0
 Vanadium Bisimides: \p-Back Bonding Derived from the \p Symmetry, Bonding
 Metal Bisimido Ligand Orbitals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13334
_journal_page_last               13344
_journal_paper_doi               10.1021/ic302044q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C20 H48 Cl N2 P2 V'
_chemical_formula_weight         464.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.4690(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6580(11)
_cell_length_b                   14.1320(16)
_cell_length_c                   20.637(2)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.49
_cell_volume                     2739.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-1 CCD'
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20988
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.1002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+5.1528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                4152
_reflns_number_total             5033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302044q_si_002_2.cif
_cod_data_source_block           hsl420
_cod_database_code               4331337