Enhancing thermo-stability to ethylene polymerization: Synthesis, characterization and the catalytic behavior of 1-(2,4-dibenzhydryl- 6-chlorophenylimino)-2-aryliminoacenaphthylnickel halides
Fan, Linlin; Yue, Erlin; Du, Shizhen; Guo, Cunyue; Hao, Xiang; Sun, Wen Hua; RSC Adv.  (2015) –; doi:10.1039/C5RA18257C

data_7223027
_publ_section_title
;
 Enhancing thermo-stability to ethylene polymerization: Synthesis,
 characterization and the catalytic behavior of 1-(2,4-dibenzhydryl-
 6-chlorophenylimino)-2-aryliminoacenaphthylnickel halides
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18257C
_journal_year                    2015
_chemical_formula_sum            'C55 H45 Br2 Cl3 N2 Ni'
_chemical_formula_weight         1058.81
_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
;
2015-09-05 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                88.590(2)
_cell_angle_beta                 83.230(3)
_cell_angle_gamma                72.860(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0590(13)
_cell_length_b                   15.8340(14)
_cell_length_c                   26.7560(15)
_cell_measurement_reflns_used    15265
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.4840
_cell_measurement_theta_min      1.3486
_cell_volume                     4847.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            66187
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.4927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         21117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                14119
_reflns_number_total             21117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18257c1.cif
_cod_data_source_block           Ni2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223027