Bis-(salicylaldehyde-benzhydrylimino)nickel complexes with different electron groups: crystal structure and their catalytic properties toward (co)polymerization of norbornene and 1-hexene
He, Xiaohui; Tu, Guangshui; Zhang, Feng; Huang, Shengmei; Cheng, Changwen; Zhu, Chuanyi; Duan, Yapeng; Wang, Suli; Chen, Defu; RSC Advances 8 (2018) 36298–; doi:10.1039/C8RA06561F

data_7231697
_publ_section_title
;
 Bis-(salicylaldehyde-benzhydrylimino)nickel complexes with different
 electron groups: crystal structure and their catalytic properties toward
 (co)polymerization of norbornene and 1-hexene
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              36298
_journal_paper_doi               10.1039/C8RA06561F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C40 H30 Br2 N2 Ni O2'
_chemical_formula_sum            'C40 H30 Br2 N2 Ni O2'
_chemical_formula_weight         789.15
_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
_audit_update_record
;
2018-06-22 deposited with the CCDC.
2018-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.6450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8459(14)
_cell_length_b                   9.8816(7)
_cell_length_c                   20.2608(16)
_cell_measurement_reflns_used    3803
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.32
_cell_volume                     3343.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28519
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.723
_refine_diff_density_min         -5.169
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         7821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.001
_refine_ls_R_factor_all          0.2086
_refine_ls_R_factor_gt           0.1327
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3291
_refine_ls_wR_factor_ref         0.3587
_reflns_number_gt                4229
_reflns_number_total             7821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ra06561f2.cif
_cod_data_source_block           t_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7231697