Chiral {bis[N,N'-(2-ethyl-6-methylphenyl)imino]-1,2-dimethylethane} dibromonickel bearing sec-phenethyl groups: Synthesis, characterization and application in synthesis of nanosized dendritic polyethylene
Jianchao Yuan; Fengying Song; Jing Li; Zong Jia; Fuzhou Wang; Bingnian Yuan; Inorganica Chimica Acta 400 (2013) 99–106; doi:

data_1516926
_publ_section_title
;
 Chiral {bis[N,N'-(2-ethyl-6-methylphenyl)imino]-1,2-dimethylethane}
 dibromonickel bearing sec-phenethyl groups: Synthesis, characterization
 and application in synthesis of nanosized dendritic polyethylene
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              99
_journal_page_last               106
_journal_volume                  400
_journal_year                    2013
_chemical_formula_sum            'C38 H44 Br2 N2 Ni'
_chemical_formula_weight         747.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.149(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.214(10)
_cell_length_b                   25.21(2)
_cell_length_c                   12.436(11)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16.14
_cell_measurement_theta_min      2.35
_cell_volume                     3678(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.1691
_diffrn_reflns_av_sigmaI/netI    0.1897
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25073
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.6695
_exptl_absorpt_correction_T_min  0.5157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6523
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.2789
_refine_ls_R_factor_gt           0.1030
_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^)+(0.1000P)^2^+0.0571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2960
_reflns_number_gt                2018
_reflns_number_total             6523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-99-106-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3678.14
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1516926