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_4068240
_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         'Ir2 N5 C43 H53 Cl2'
_chemical_formula_sum            'C43 H53 Cl2 Ir2 N5'
_chemical_formula_weight         1095.27
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.516(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.195(6)
_cell_length_b                   19.852(11)
_cell_length_c                   16.596(9)
_cell_measurement_temperature    223(2)
_cell_volume                     3266(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15759
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.8615
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+2.3088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1887
_reflns_number_gt                3731
_reflns_number_total             6944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300045t_si_002.cif
_cod_data_source_block           '_Compound2'
_cod_original_formula_sum        'Ir2 N5 C43 H53 Cl2'
_cod_database_code               4068240