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_7053717
_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_moiety         C17H22Cl2IrN2,PF6
_chemical_formula_sum            'C17 H22 Cl2 F6 Ir N2 P'
_chemical_formula_weight         662.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.789(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2900(11)
_cell_length_b                   10.7009(8)
_cell_length_c                   12.7347(10)
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50.00
_cell_measurement_theta_min      1.34
_cell_volume                     2069.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    6.848
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_meas      8374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.075
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3109
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\\s^2^(Fo^2^)+(0.0750P)^2^+41.7435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                2380
_reflns_number_total             3109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707280esup1.cif
_cod_data_source_block           str862mm
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053717