Insight into the Mechanism of Thermal Stability of α-Diimine Nickel Complex in Catalyzing Ethylene Polymerization
Zhu, Liang; Zang, Dandan; Wang, Yi; Guo, Yintian; Jiang, Baiyu; He, Feng; Fu, Zhisheng; Fan, Zhiqiang; Hickner, Michael A.; Liu, Zi-Kui; Chen, Long-Qing; Organometallics 36 (2017) 1196–; doi:10.1021/acs.organomet.7b00066

data_4087184
_publ_section_title
;
 Insight into the Mechanism of Thermal Stability of \a-Diimine Nickel
 Complex in Catalyzing Ethylene Polymerization
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1196
_journal_paper_doi               10.1021/acs.organomet.7b00066
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C38 H42 Br2 N2 Ni, C H2 Cl2'
_chemical_formula_sum            'C39 H44 Br2 Cl2 N2 Ni'
_chemical_formula_weight         830.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4848(4)
_cell_length_b                   14.0729(5)
_cell_length_c                   23.3388(9)
_cell_measurement_reflns_used    6021
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.2624
_cell_measurement_theta_min      2.8730
_cell_volume                     3772.1(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23403
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.6040
_exptl_absorpt_correction_T_min  0.4155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+2.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                3443
_reflns_number_total             3855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7b00066_si_003.cif
_cod_data_source_block           131120_zdd1119
_cod_depositor_comments          'Adding full bibliography for 4087184.cif.'
_cod_database_code               4087184