Highly Efficient Dimerization of Ethylene by (Imido)vanadium Complexes Containing (2-Anilidomethyl)pyridine Ligands: Notable Ligand Effect toward Activity and Selectivity
Shu Zhang; Kotohiro Nomura; Journal of the American Chemical Society 132 (2010) 4960–4965; doi:10.1021/ja100573d

data_4102213
_publ_contact_author_email       nomurak@ms.naist.jp
_publ_contact_author_fax         +81-743-72-6049
_publ_contact_author_name        'Kotohiro NOMURA'
_publ_contact_author_phone       +81-743-72-6041
_publ_section_title
;
 Highly Efficient Dimerization of Ethylene by (Imido)vanadium Complexes
 Containing (2-Anilidomethyl)pyridine Ligands: Notable Ligand Effect
 toward Activity and Selectivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4960
_journal_page_last               4965
_journal_paper_doi               10.1021/ja100573d
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C24 H30 Cl2 N3 V '
_chemical_formula_sum            'C24 H30 Cl2 N3 V'
_chemical_formula_weight         482.37
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.0709(4)
_cell_length_b                   12.5390(5)
_cell_length_c                   15.2621(5)
_cell_measurement_reflns_used    17817
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     2310.03(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      113.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18728
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1814 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.000(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4080
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0004Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                4080
_reflns_number_total             4198
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja100573d_si_003_2.cif
_cod_data_source_block           '_Zhangshu-Ad-Me-py-VCl2'
_cod_original_cell_volume        2310.02(14)
_cod_original_formula_sum        'C24 H30 Cl2 N3 V '
_cod_database_code               4102213