Vanadium complexes bearing 8-anilide-5,6,7-trihydroquinoline ligands for ethylene (co-)polymerization.
Wu, Ruiyao; Niu, Zhen; Xia, Zhu; He, Jianyun; Bai, Chenxi; Dalton transactions (Cambridge, England : 2003) 52 (2023) 8636–8644; doi:10.1039/d3dt01065a

data_7713281
_publ_section_title
;
 Vanadium complexes bearing 8-anilide-5,6,7-trihydroquinoline ligands for
 ethylene (co-)polymerization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8636
_journal_page_last               8644
_journal_paper_doi               10.1039/d3dt01065a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         '2(C19 H22 Cl3 N2 V)'
_chemical_formula_sum            'C38 H44 Cl6 N4 V2'
_chemical_formula_weight         871.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-01-06 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                109.4430(10)
_cell_angle_beta                 90.0210(10)
_cell_angle_gamma                98.8120(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0194(4)
_cell_length_b                   15.2773(6)
_cell_length_c                   16.1948(7)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.360
_cell_measurement_theta_min      2.671
_cell_volume                     2306.46(16)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      180.0
_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  0.0698
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            101146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_min         2.060
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.9192
_exptl_absorpt_correction_T_min  0.8531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         14126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0623P)^2^+3.4837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10651
_reflns_number_total             14126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01065a2.cif
_cod_data_source_block           w2
_cod_database_code               7713281
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.919
_shelx_estimated_absorpt_t_min   0.853
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C16(H16A,H16B), C18(H18A,H18B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C35(H35A,H35B), C37(H37A,H37B)
2.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2A), C3(H3A), C12(H12A), C13(H13A), C14(H14A), C20(H20A),
 C21(H21A), C22(H22A), C31(H31A), C32(H32A), C33(H33A)
;
_olex2_submission_special_instructions 'No special instructions were received'