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_4076286
_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            'C30 H11 B F15 O2 V'
_chemical_formula_weight         750.14
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 97.046(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   14.594(5)
_cell_length_b                   16.127(5)
_cell_length_c                   11.890(5)
_cell_measurement_temperature    160(2)
_cell_volume                     2777.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26433
_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.489
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                4474
_reflns_number_total             6555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om034383wsi20031218_034806.cif
_cod_data_source_block           5
_cod_database_code               4076286