The ligand redox behavior and role in 1,2-bis[(2,6-diisopropylphenyl)imino]-acenaphthene nickel-TMA(MAO) systems for ethylene polymerization
Wei Gao; Lan Xin; Zhiqiang Hao; Guodong Li; Ji-Hu Su; Lijing Zhou; Ying Mu; Chem.Commun. 51 (2015) 7004–; doi:10.1039/C5cc00582E

data_7116965
_publ_section_title
;
 The ligand redox behavior and role in
 1,2-bis[(2,6-diisopropylphenyl)imino]-acenaphthene nickel-TMA(MAO)
 systems for ethylene polymerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              7004
_journal_paper_doi               10.1039/C5cc00582E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C64.5 H63 Cl N2 Ni P'
_chemical_formula_weight         991.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-21 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                72.179(2)
_cell_angle_beta                 88.564(2)
_cell_angle_gamma                84.990(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2339(15)
_cell_length_b                   13.5323(18)
_cell_length_c                   19.012(3)
_cell_measurement_reflns_used    3564
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      0.93
_cell_volume                     2741.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13430
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_T_max  0.9240
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9520
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+7.9198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1895
_reflns_number_gt                6909
_reflns_number_total             9520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00582e2.cif
_cod_data_source_block           Complex_3
_cod_original_cell_volume        2741.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C64.50 H63 Cl N2 Ni P'
_cod_database_code               7116965