Enhanced Activity of [Ni(NHC)CpCl] Complexes in Arylamination Catalysis
Martin, Anthony R.; Makida, Yusuke; Meiries, Sébastien; Slawin, Alexandra M. Z.; Nolan, Steven P.; Organometallics 32 (2013) 6265–; doi:10.1021/om4004863

data_4081774
_publ_section_title
;
 Enhanced Activity of [Ni(NHC)CpCl] Complexes in Arylamination Catalysis
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6265
_journal_paper_doi               10.1021/om4004863
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C76.50 H67 Cl N2 Ni'
_chemical_formula_sum            'C76.5 H67 Cl N2 Ni'
_chemical_formula_weight         1108.54
_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                69.14(3)
_cell_angle_beta                 89.20(4)
_cell_angle_gamma                72.69(3)
_cell_formula_units_Z            2
_cell_length_a                   14.088(5)
_cell_length_b                   15.275(4)
_cell_length_c                   15.529(6)
_cell_measurement_reflns_used    8124
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.77
_cell_volume                     2965(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19027
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.378
_diffrn_reflns_theta_min         1.773
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.419
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1170.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10469
_refine_ls_number_restraints     27
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1481P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2880
_reflns_number_gt                5925
_reflns_number_total             10469
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om4004863_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2965.4(18)
_cod_original_formula_sum        'C76.50 H67 Cl N2 Ni'
_cod_database_code               4081774