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_4334033
_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         'C21 H22 Cl2 N3 V'
_chemical_formula_sum            'C21 H22 Cl2 N3 V'
_chemical_formula_weight         438.27
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   7.76484(16)
_cell_length_b                   14.4294(3)
_cell_length_c                   36.7708(8)
_cell_measurement_reflns_used    46609
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_cell_volume                     4119.87(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0585
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            66707
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1808.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0668P)^2^+1.8405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3808
_reflns_number_total             4720
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic302633y_si_003_3.cif
_cod_data_source_block           V(NAd)Cl2(PyMe)
_cod_database_code               4334033