Synthesis of iridium pyridinyl N-heterocyclic carbene complexes and their catalytic activities on reduction of nitroarenes.
Wang, Chao-Yu; Fu, Ching-Feng; Liu, Yi-Hong; Peng, Shei-Ming; Liu, Shiuh-Tzung; Inorganic chemistry 46 (2007) 5779–5786; doi:10.1021/ic070330l

data_4333238
_publ_section_title
;
 Synthesis of iridium pyridinyl N-heterocyclic carbene complexes and their
 catalytic activities on reduction of nitroarenes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5779
_journal_page_last               5786
_journal_paper_doi               10.1021/ic070330l
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C30 H30 B Cl3 F4 Ir N3 O2'
_chemical_formula_weight         849.93
_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                89.8300(8)
_cell_angle_beta                 86.0530(8)
_cell_angle_gamma                87.2310(8)
_cell_formula_units_Z            4
_cell_length_a                   7.74400(10)
_cell_length_b                   20.6300(2)
_cell_length_c                   21.1440(2)
_cell_measurement_temperature    295(2)
_cell_volume                     3365.99(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    4.258
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_refine_diff_density_max         2.741
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.0110(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         11820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0861P)^2^+29.2850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                9891
_reflns_number_total             11820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070330lsup1.cif
_cod_data_source_block           ic10764
_cod_depositor_comments
'Adding full bibliography for 4333236--4333238.cif.'
_cod_database_code               4333238