New tetradentate N,N,N,N-chelating α-diimine ligands and their corresponding zinc and nickel complexes: synthesis, characterisation and testing as olefin polymerisation catalysts.
Li, Lidong; Gomes, Clara S. B.; Gomes, Pedro T.; Duarte, M. Teresa; Fan, Zhiqiang; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3365–3380; doi:10.1039/c0dt01308k

data_7015172
_publ_section_title
;
 New tetradentate N,N,N,N-chelating \a-diimine ligands and their
 corresponding zinc and nickel complexes: synthesis, characterisation
 and testing as olefin polymerisation catalysts.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3365
_journal_page_last               3380
_journal_paper_doi               10.1039/c0dt01308k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H30 Br2 N8 Ni, C2 H3 N'
_chemical_formula_sum            'C44 H33 Br2 N9 Ni'
_chemical_formula_weight         906.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                109.997(8)
_cell_angle_beta                 103.44(1)
_cell_angle_gamma                94.450(8)
_cell_formula_units_Z            2
_cell_length_a                   9.9100(12)
_cell_length_b                   15.452(2)
_cell_length_c                   15.745(2)
_cell_measurement_reflns_used    3230
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.36
_cell_volume                     2170.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  enCIFer
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8154
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.6531
_exptl_absorpt_correction_T_min  0.4560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1735
_reflns_number_gt                4784
_reflns_number_total             8154
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c0dt01308k.txt
_cod_data_source_block           6a
_cod_original_cell_volume        2170.7(5)
_cod_database_code               7015172