Stoichiometric and Catalytic Reactions of Thermally Stable Nickel(0) NHC Complexes
Wu, Jianguo; Faller, John W.; Hazari, Nilay; Schmeier, Timothy J.; Organometallics 31 (2012) 806–; doi:10.1021/om300045t

data_4068243
_publ_section_title
;
 Stoichiometric and Catalytic Reactions of Thermally Stable Nickel(0) NHC
 Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              806
_journal_paper_doi               10.1021/om300045t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C35 H54 Ni Si2 O N2'
_chemical_formula_sum            'C35 H54 N2 Ni O Si2'
_chemical_formula_weight         633.70
_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
_cell_angle_alpha                91.175(4)
_cell_angle_beta                 91.489(4)
_cell_angle_gamma                93.016(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7681(18)
_cell_length_b                   12.2220(19)
_cell_length_c                   12.8140(20)
_cell_measurement_reflns_used    12323
_cell_measurement_temperature    223
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      3.19
_cell_volume                     1839.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury275R CCD (SCX mini)'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13899
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             684.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.9182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4807
_reflns_number_total             6025
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300045t_si_002.cif
_cod_data_source_block           '_Compound12'
_cod_original_formula_sum        'C35 H54 Ni Si2 O N2'
_cod_database_code               4068243