Copolymerization of Ethylene with Propylene and Higher α-Olefins Catalyzed by (Imido)vanadium(IV) Dichloride Complexes
Zanchin, Giorgia; Bertini, Fabio; Vendier, Laure; Ricci, Giovanni; Lorber, Christian; Leone, Giuseppe; Polymer Chemistry  (2019) –; doi:10.1039/C9PY01415B

data_1552545
_publ_section_title
;
 Copolymerization of Ethylene with Propylene and Higher \a-Olefins
 Catalyzed by (Imido)vanadium(IV) Dichloride Complexes
;
_journal_name_full               'Polymer Chemistry'
_journal_paper_doi               10.1039/C9PY01415B
_journal_year                    2019
_chemical_formula_moiety         'C47 H39 Cl3 N4 V'
_chemical_formula_sum            'C47 H39 Cl3 N4 V'
_chemical_formula_weight         817.11
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-05T16:52:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-15 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.699(9)
_cell_angle_beta                 97.476(7)
_cell_angle_gamma                94.983(8)
_cell_formula_units_Z            2
_cell_length_a                   9.343(3)
_cell_length_b                   12.699(3)
_cell_length_c                   18.845(5)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     2198.7(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51790
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.095
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.4
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+1.4753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0477
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0
_reflns_number_gt                7803
_reflns_number_total             8947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9py01415b2.cif
_cod_data_source_block           CL2482
_cod_original_cell_volume        2198.6(10)
_cod_database_code               1552545
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              98447
_shelx_fab_checksum              41845