Nickel(0) Complexes of N-Alkyl-Substituted N-Heterocyclic Carbenes and Their Use in the Catalytic Carbon−Carbon Bond Activation of Biphenylene
Schaub, Thomas; Backes, Marc; Radius, Udo; Organometallics 25 (2006) 4196–; doi:10.1021/om0604223

data_4074118
_publ_section_title
;
 Nickel(0) Complexes of N-Alkyl-Substituted N-Heterocyclic Carbenes and
 Their Use in the Catalytic Carbon&#x2212;Carbon Bond Activation of
 Biphenylene
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4196
_journal_paper_doi               10.1021/om0604223
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         C15H24N6Ni
_chemical_formula_sum            'C15 H24 N6 Ni'
_chemical_formula_weight         347.11
_chemical_name_systematic
; 
 Tris-{1,3-di(methyl)imidazol-2-ylidene}nickel(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                102.199(14)
_cell_angle_beta                 105.149(14)
_cell_angle_gamma                110.023(13)
_cell_formula_units_Z            2
_cell_length_a                   8.2976(9)
_cell_length_b                   9.9888(12)
_cell_length_c                   12.2401(15)
_cell_measurement_reflns_used    6910
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.3
_cell_volume                     868.0(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       rotation
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8516
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.7633
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0648P)^2^+0.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2627
_reflns_number_total             3151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0604223si20060516_100545.cif
_cod_data_source_block           conpound_1
_cod_original_cell_volume        867.98(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074118