Alkenyl-functionalized NHC iridium-based catalysts for hydrosilylation
Zanardi, Alessandro; Peris, Eduardo; Mata, Jose A.; New Journal of Chemistry 32 (2008) 120–; doi:10.1039/b707280e

data_7053715
_publ_section_title
;
 Alkenyl-functionalized NHC iridium-based catalysts for hydrosilylation
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              120
_journal_paper_doi               10.1039/b707280e
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C21 H32 Cl Ir N2'
_chemical_formula_weight         540.14
_chemical_name_systematic
;
?
;
_space_group_IT_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.168(2)
_cell_angle_beta                 85.560(3)
_cell_angle_gamma                89.213(2)
_cell_formula_units_Z            4
_cell_length_a                   12.0233(11)
_cell_length_b                   13.9740(14)
_cell_length_c                   14.7666(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2225.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    6.124
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7842
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                4936
_reflns_number_total             7842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707280esup1.cif
_cod_data_source_block           str871m
_cod_database_code               7053715