2,6-Dibenzhydryl-N-(2-phenyliminoacenaphthylenylidene)-4-methylbenzenamine Nickel Dibromides: Synthesis, Characterization, and Ethylene Polymerization
Liu, Hao; Zhao, Weizhen; Hao, Xiang; Redshaw, Carl; Huang, Wei; Sun, Wen-Hua; Organometallics 30 (2011) 2418–; doi:10.1021/om200154a

data_4064515
_publ_section_title
;
 2,6-Dibenzhydryl-N-(2-phenyliminoacenaphthylenylidene)-4-methylbenzenamine
 Nickel Dibromides: Synthesis, Characterization, and Ethylene
 Polymerization
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2418
_journal_paper_doi               10.1021/om200154a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C56 H48 Br2 N2 Ni'
_chemical_formula_weight         967.49
_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
_cell_angle_alpha                75.13(3)
_cell_angle_beta                 84.45(3)
_cell_angle_gamma                79.63(3)
_cell_formula_units_Z            2
_cell_length_a                   10.685(2)
_cell_length_b                   12.489(3)
_cell_length_c                   18.069(4)
_cell_measurement_reflns_used    6779
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4745
_cell_measurement_theta_min      1.1676
_cell_volume                     2289.2(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28271
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.5870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.2791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                9076
_reflns_number_total             10447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200154a_si_002.cif
_cod_data_source_block           C5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2289.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064515