New Water-Soluble Iridium(I)‒N-Heterocyclic Carbene‒Tertiary Phosphine Mixed-Ligand Complexes as Catalysts of Hydrogenation and Redox Isomerization
Horváth, Henrietta; Kathó, Ágnes; Udvardy, Antal; Papp, Gábor; Szikszai, Dorina; Joó, Ferenc; Organometallics 33 (2014) 6330–; doi:10.1021/om5006148

data_4084653
_publ_section_title
;
 New Water-Soluble Iridium(I)--N-Heterocyclic Carbene--Tertiary Phosphine
 Mixed-Ligand Complexes as Catalysts of Hydrogenation and Redox
 Isomerization
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6330
_journal_paper_doi               10.1021/om5006148
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'2(C34 H40 Ir N2 O3 P S),0.5(C2 H2 Cl6),C H Cl3,3(O)'
_chemical_formula_sum            'C70 H82 Cl6 Ir2 N4 O9 P2 S2'
_chemical_formula_weight         1846.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_date             2012-10-11T14:48:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.14(6)
_cell_angle_beta                 69.060(10)
_cell_angle_gamma                79.91(5)
_cell_formula_units_Z            1
_cell_length_a                   11.92(6)
_cell_length_b                   13.77(6)
_cell_length_c                   15.43(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      6.3
_cell_volume                     2276(18)
_computing_cell_refinement       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_collection       'MACH3/PC (Enraf Nonius, 1996)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Enraf Nonius MACH3'
_diffrn_measurement_method       'profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8369
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 195
_diffrn_standards_interval_time  2
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    3.224
_exptl_absorpt_correction_T_max  0.5215
_exptl_absorpt_correction_T_min  0.4292
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        Fourier smoothing - Window value   5
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.595
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1433P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                6313
_reflns_number_total             7976
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5006148_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4084653--4084654.cif.'
_cod_database_code               4084653