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_4068242
_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         'Ni O N2 C33 H46'
_chemical_formula_sum            'C33 H46 N2 Ni O'
_chemical_formula_weight         545.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 111.978(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            24
_cell_length_a                   49.386(3)
_cell_length_b                   10.1943(7)
_cell_length_c                   39.932(3)
_cell_measurement_reflns_used    11282
_cell_measurement_temperature    93
_cell_measurement_theta_max      62.12
_cell_measurement_theta_min      1.93
_cell_volume                     18643(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            110137
_diffrn_reflns_theta_full        62.38
_diffrn_reflns_theta_max         62.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             7056.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         14804
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.1151
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1168P)^2^+88.7709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3144
_reflns_number_gt                6497
_reflns_number_total             15755
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300045t_si_002.cif
_cod_data_source_block           '_Compound11'
_cod_original_formula_sum        'Ni O N2 C33 H46'
_cod_database_code               4068242