Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on Ethylene Polymerization
Zai, Shaobo; Gao, Haiyang; Huang, Zengfang; Hu, Haibin; Wu, Han; Wu, Qing; ACS Catalysis 2 (2012) 433–; doi:10.1021/cs200593c

data_4505633
_publ_section_title
;
 Substituent Effects of Pyridine-amine Nickel Catalyst Precursors on
 Ethylene Polymerization
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              433
_journal_paper_doi               10.1021/cs200593c
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C38 H52 Br2 N4 Ni'
_chemical_formula_weight         783.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 128.486(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7518(17)
_cell_length_b                   10.9119(16)
_cell_length_c                   18.5929(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1866.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10632
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.692
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.7802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2739
_reflns_number_total             4058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs200593c_si_004.cif
_cod_data_source_block           02271m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1866.3(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4505633