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_1552543
_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_compound_source
;
?
;
_chemical_formula_moiety         'C23 H29 Cl2 N3 V, 0.5(C7 H8)'
_chemical_formula_sum            'C26.5 H33 Cl2 N3 V'
_chemical_formula_weight         515.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2019-07-15 deposited with the CCDC.    2019-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.331(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.320(5)
_cell_length_b                   23.643(5)
_cell_length_c                   19.162(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     5298(3)
_computing_cell_refinement
; 
 IPDS (Stoe & Cie, 1996) 
;
_computing_data_collection
; 
 IPDS (Stoe & Cie, 1996) 
;
_computing_data_reduction
; 
 XRED (Stoe & Cie 1996) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type
; 
Stoe IPDS 
;
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42991
_diffrn_reflns_theta_full        24.121
_diffrn_reflns_theta_max         24.121
_diffrn_reflns_theta_min         1.943
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       ' stick '
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1336
_refine_ls_number_parameters     552
_refine_ls_number_reflns         4587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.78 1.53 2.49 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0503
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0446
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4587
_reflns_number_total             7929
_reflns_threshold_expression     I>1.00u(I)
_cod_data_source_file            c9py01415b2.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2022-04-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1030.84
_cod_original_formula_moiety         ' 2(C23 H29 Cl2 N3 V), C7 H8 '
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C53 H66 Cl4 N6 V2 '
_cod_database_code               1552543