Synthesis and Structural Analysis of (Imido)Vanadium(V) Complexes Containing Chelate (Anilido)Methyl-imine Ligands: Ligand Effect in Ethylene Dimerization
Kotohiro Nomura; Atsushi Igarashi; Shohei Katao; Wenjuan Zhang; Wen-Hua Sun; Inorganic Chemistry 52 (2013) 2607–2614; doi:10.1021/ic302633y

data_4334034
_publ_contact_author_email       ktnomura@tmu.ac.jp
_publ_contact_author_fax         +81-42-677-2547
_publ_contact_author_name        'Kotohiro Nomura'
_publ_contact_author_phone       +81-42-677-2547
_publ_section_title
;
 Synthesis and Structural Analysis of (Imido)Vanadium(V) Complexes
 Containing Chelate (Anilido)Methyl-imine Ligands: Ligand Effect in
 Ethylene Dimerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2607
_journal_page_last               2614
_journal_paper_doi               10.1021/ic302633y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C28 H32 Cl2 N3 V, C H2 Cl2'
_chemical_formula_sum            'C29 H34 Cl4 N3 V'
_chemical_formula_weight         617.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.7248(7)
_cell_angle_beta                 85.5932(7)
_cell_angle_gamma                74.3597(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9224(2)
_cell_length_b                   10.1100(3)
_cell_length_c                   16.7358(5)
_cell_measurement_reflns_used    12612
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.21
_cell_volume                     1420.22(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14238
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       platelet
_exptl_crystal_F_000             640.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.960
_refine_diff_density_min         -1.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0951P)^2^+1.7227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                5940
_reflns_number_total             6483
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic302633y_si_003_4.cif
_cod_data_source_block           VCl2(NAd)(8QLMe)
_cod_original_cell_volume        1420.22(6)
_cod_database_code               4334034