Quantitative Comparative Kinetics of 1-Hexene Polymerization across Group IV Bis-Phenolate Catalysts
Pletcher, Paul D.; Switzer, Jeffrey M.; Steelman, D. Keith; Medvedev, Grigori A.; Delgass, W. Nicholas; Caruthers, James M.; Abu-Omar, Mahdi M.; ACS Catalysis 6 (2016) 5138–; doi:10.1021/acscatal.6b00974

data_4513903
_publ_section_title
;
 Quantitative Comparative Kinetics of 1-Hexene Polymerization across Group
 IV Bis-Phenolate Catalysts
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              5138
_journal_paper_doi               10.1021/acscatal.6b00974
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C50 H64 N2 O2 Ti1,C1 H2 Cl2'
_chemical_formula_sum            'C51 H66 Cl2 N2 O2 Ti'
_chemical_formula_weight         857.85
_chemical_name_systematic
;
 ?
;
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 104.6830(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4223(3)
_cell_length_b                   15.5169(3)
_cell_length_c                   23.9951(7)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.036
_cell_volume                     4834.3(2)
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_computing_publication_material  'local programs'
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_computing_structure_solution    'DIRDIF/PATTY (Burskens, et. al,. 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            30251
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.996
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_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.036
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            needle
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_exptl_crystal_description       red
_exptl_crystal_F_000             1832
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_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0927
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+14.9132P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
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_reflns_number_gt                6017
_reflns_number_total             8485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b00974_si_002.cif
_cod_data_source_block           TIPYR
_cod_depositor_comments          'Adding full bibliography for 4513903.cif.'
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