(Pyrazol-1-ylmethyl)pyridine Nickel Complexes: Ethylene Oligomerization and Unusual Friedel−Crafts Alkylation Catalysts
Ojwach, Stephen O.; Guzei, Ilia A.; Benade, Letitia L.; Mapolie, Selwyn F.; Darkwa, James; Organometallics 28 (2009) 2127–; doi:10.1021/om8006322

data_4068299
_publ_section_title
;
 (Pyrazol-1-ylmethyl)pyridine Nickel Complexes: Ethylene Oligomerization
 and Unusual Friedel&#x2212;Crafts Alkylation Catalysts
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2127
_journal_paper_doi               10.1021/om8006322
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C17.33 H25.67 Br2 Cl0.67 N3 Ni'
_chemical_formula_sum            'C17.33 H25.67 Br2 Cl0.67 N3 Ni'
_chemical_formula_weight         518.24
_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
;
manual editing of the CIF file 
created by SHELXTL Ver. 6.10
and processed with modiCIfer-03272007. 
;
_audit_update_record             ' '
_cell_angle_alpha                112.4110(10)
_cell_angle_beta                 96.3090(10)
_cell_angle_gamma                96.0090(10)
_cell_formula_units_Z            6
_cell_length_a                   12.0603(5)
_cell_length_b                   14.8620(6)
_cell_length_c                   19.0284(8)
_cell_measurement_reflns_used    22509
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      29.9033
_cell_measurement_theta_min      2.2275
_cell_volume                     3093.8(2)
_computing_cell_refinement       'SAINT Ver. 7.24A (Bruker-AXS, 2007)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2000)'
_computing_data_reduction        'SAINT Ver. 7.24A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker-AXS, 2007)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.25\% \w and 0.36 \% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46452
_diffrn_reflns_theta_full        29.90
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.906
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2007)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         17035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.5605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                14841
_reflns_number_total             17035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om8006322_si_002.cif
_cod_data_source_block           darkwa76
_cod_original_sg_symbol_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1        '
_cod_database_code               4068299