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_4084654
_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_sum            'C24 H40 B Cl6 F4 Ir N5 P'
_chemical_formula_weight         921.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_date             2013-06-05T09:57:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.820(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.0173(7)
_cell_length_b                   10.0732(4)
_cell_length_c                   30.6859(15)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7111.2(5)
_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    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      294.5(3)
_diffrn_detector_area_resol_mean 10.5908
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1359
_diffrn_reflns_av_sigmaI/netI    0.2121
_diffrn_reflns_av_unetI/netI     0.1506
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35988
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)

(compiled Jul 11 2012,15:38:31)

Empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         10948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.168
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.2221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1677
_reflns_number_gt                5574
_reflns_number_total             10948
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om5006148_si_002.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 4084653--4084654.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4084654