Thermally stable vanadium complexes supported by the iminophenyl oxazolinylphenylamines ligands: Synthesis, characterization and application for ethylene (co-)polymerization
Wu, Ruiyao; Niu, Zhen; Huang, Lingyun; Yang, Yinxin; Xia, Zhu; Fan, Weifeng; Dai, Quanquan; Cui, Long; He, Jianyun; Bai, Chenxi; Dalton Transactions  (2021) –; doi:10.1039/D1DT03004C

data_7708431
_publ_section_title
;
 Thermally stable vanadium complexes supported by the iminophenyl
 oxazolinylphenylamines ligands: Synthesis, characterization and
 application for ethylene (co-)polymerization
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03004C
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C31 H36 Cl N3 O2 V'
_chemical_formula_weight         569.02
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-07-15 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0346(4)
_cell_length_b                   16.8085(7)
_cell_length_c                   17.3076(6)
_cell_measurement_reflns_used    11557
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.69
_cell_measurement_theta_min      2.35
_cell_volume                     2919.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42710
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.691
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_correction_T_min  0.9091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 3931 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         11557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.2213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                9970
_reflns_number_total             11557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03004c2.cif
_cod_data_source_block           1
_cod_database_code               7708431
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              4837