Nickel(II) complexes bearing 4,5-bis(arylimino)pyrenylidenes: synthesis, characterization, and ethylene polymerization behaviour.
Song, Kuifeng; Yang, Wenhong; Li, Baixiang; Liu, Qingbin; Redshaw, Carl; Li, Yuesheng; Sun, Wen-Hua; Dalton transactions (Cambridge, England : 2003) 42 (2013) 9166–9175; doi:10.1039/c2dt32343e

data_7022321
_publ_section_title
;
 Nickel(II) complexes bearing 4,5-bis(arylimino)pyrenylidenes: synthesis,
 characterization, and ethylene polymerization behaviour.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9166
_journal_page_last               9175
_journal_paper_doi               10.1039/c2dt32343e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C32 H27 Br2 N2 Ni'
_chemical_formula_weight         658.05
_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
_cell_angle_alpha                106.33(3)
_cell_angle_beta                 98.48(3)
_cell_angle_gamma                96.40(3)
_cell_formula_units_Z            4
_cell_length_a                   11.613(2)
_cell_length_b                   15.244(3)
_cell_length_c                   18.470(4)
_cell_measurement_reflns_used    436
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.17
_cell_volume                     3063.0(12)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0787
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29319
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    3.262
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3457
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.2500
_exptl_crystal_size_mid          0.2300
_exptl_crystal_size_min          0.2100
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.760
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+8.1465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2112
_reflns_number_gt                9734
_reflns_number_total             13734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32343e.txt
_cod_data_source_block           C1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3063.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022321