XAS Analysis of Reactions of (Arylimido)vanadium(V) Dichloride Complexes Containing Anionic NHC That Contains a Weakly Coordinating B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> Moiety (WCA-NHC) or Phenoxide Ligands with Al Alkyls: A Potential Ethylene Polymerization Catalyst with WCA-NHC Ligands.
Nomura, Kotohiro; Nagai, Go; Izawa, Itsuki; Mitsudome, Takato; Tamm, Matthias; Yamazoe, Seiji; ACS omega 4 (2019) 18833–18845; doi:10.1021/acsomega.9b02828

data_4517001
_publ_section_title
;
 XAS Analysis of Reactions of (Arylimido)vanadium(V) Dichloride Complexes
 Containing Anionic NHC That Contains a Weakly Coordinating
 B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub> Moiety (WCA-NHC) or Phenoxide
 Ligands with Al Alkyls: A Potential Ethylene Polymerization Catalyst with
 WCA-NHC Ligands.
;
_journal_issue                   20
_journal_name_full               'ACS omega'
_journal_page_first              18833
_journal_page_last               18845
_journal_paper_doi               10.1021/acsomega.9b02828
_journal_volume                  4
_journal_year                    2019
_chemical_formula_moiety         'C53 H44 B Cl2 F15 N3 V'
_chemical_formula_sum            'C53 H44 B Cl2 F15 N3 V'
_chemical_formula_weight         1140.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.420(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   23.5392(6)
_cell_length_b                   16.1604(5)
_cell_length_c                   31.5068(8)
_cell_measurement_reflns_used    15110
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.57
_cell_volume                     11884.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41429
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.521
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4640.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0912P)^2^+1.4835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8122
_reflns_number_total             12178
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ao9b02828_si_002.cif
_cod_data_source_block           5
_cod_database_code               4517001
_shelx_res_checksum              45128
_shelx_hkl_checksum              32735
_shelx_fab_checksum              3971