Unusual Cationic Trinuclear Nickel Clusters Incorporating Oxazolines or N,N,N',N'-Tetramethylethylene-1,2-diamine: Applications in Olefin Polymerization
Sanja Resanović; R. Stephen Wylie; J. Wilson Quail; Daniel A. Foucher; Robert A. Gossage; Inorganic Chemistry 50 (2011) 9930–9932; doi:10.1021/ic201478y

data_4326558
_publ_section_title
;
 Unusual Cationic Trinuclear Nickel Clusters Incorporating Oxazolines or
 N,N,N',N'-Tetramethylethylene-1,2-diamine: Applications in Olefin
 Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9930
_journal_page_last               9932
_journal_paper_doi               10.1021/ic201478y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C33 H43 Br4 N6 Ni3 O4, Br'
_chemical_formula_sum            'C33 H43 Br5 N6 Ni3 O4'
_chemical_formula_weight         1163.41
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.57(3)
_cell_angle_beta                 71.43(3)
_cell_angle_gamma                64.57(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.780(2)
_cell_length_c                   17.747(4)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      0.998
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_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Xtal3.7(Hall et al., 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'maXus(Mackay et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
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_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    6.267
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_exptl_crystal_colour            green
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         5713
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0718
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+24.6602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                3608
_reflns_number_total             5713
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic201478y_si_003.cif
_cod_data_source_block           1092
_cod_original_cell_volume        2054.0(7)
_cod_database_code               4326558