Tandem ethylene oligomerisation and Friedel‒Crafts alkylation of toluene catalysed by bis-(3,5-dimethylpyrazol-1-ylmethyl)benzene nickel(ii) complexes and ethylaluminium dichloride
Budhai, Asheena; Omondi, Bernard; Ojwach, Stephen O.; Obuah, Collins; Osei-Twum, Emmanuel Y.; Darkwa, James; Catalysis Science & Technology 3 (2013) 3130–; doi:10.1039/c3cy00334e

data_1556375
_publ_section_title
;
 Tandem ethylene oligomerisation and Friedel--Crafts alkylation of toluene
 catalysed by bis-(3,5-dimethylpyrazol-1-ylmethyl)benzene nickel(ii)
 complexes and ethylaluminium dichloride
;
_journal_issue                   12
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              3130
_journal_paper_doi               10.1039/c3cy00334e
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C18 H22 Br2 N4 Ni'
_chemical_formula_weight         512.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                75.599(10)
_cell_angle_beta                 78.411(10)
_cell_angle_gamma                81.522(11)
_cell_formula_units_Z            4
_cell_length_a                   9.3446(18)
_cell_length_b                   14.994(3)
_cell_length_c                   15.681(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2073.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1281
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20762
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    4.797
_exptl_absorpt_correction_T_max  0.7002
_exptl_absorpt_correction_T_min  0.2499
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         10280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.0267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                4617
_reflns_number_total             10280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cy00334e.txt
_cod_data_source_block           8b_ab1_a
_cod_database_code               1556375