Zwitterionic, Ring-Borylated Vanadium(III) Complexes from [Cp2VCO] and B(C6F5)3
Choukroun, Robert; Lorber, Christian; Donnadieu, Bruno; Organometallics 23 (2004) 1434–; doi:10.1021/om034383w

data_4076284
_publ_section_title
;
 Zwitterionic, Ring-Borylated Vanadium(III) Complexes from [Cp2VCO] and
 B(C6F5)3
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1434
_journal_paper_doi               10.1021/om034383w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C28 H9 B F15 V'
_chemical_formula_weight         692.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                 94.282(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.0097(9)
_cell_length_b                   15.7871(10)
_cell_length_c                   18.8105(10)
_cell_measurement_temperature    180(2)
_cell_volume                     5037.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46805
_diffrn_reflns_theta_full        31.79
_diffrn_reflns_theta_max         31.79
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.525
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2720
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         15892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                8752
_reflns_number_total             15892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034383wsi20031218_034806.cif
_cod_data_source_block           3
_cod_database_code               4076284