Distinct Reactivity of Mono- and Bis-NHC Silver Complexes: Carbene Donors versus Carbene‒Halide Exchange Reagents
Hintermair, Ulrich; Englert, Ulli; Leitner, Walter; Organometallics 30 (2011) 3726–; doi:10.1021/om101056y

data_4063945
_publ_section_title
;
 Distinct Reactivity of Mono- and Bis-NHC Silver Complexes: Carbene Donors
 versus Carbene--Halide Exchange Reagents
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3726
_journal_paper_doi               10.1021/om101056y
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C20 H32 Ir N4, C2 F6 N O4 S2'
_chemical_formula_sum            'C22 H32 F6 Ir N5 O4 S2'
_chemical_formula_weight         800.85
_chemical_name_common            'Compound 6b'
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.612(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.390(3)
_cell_length_b                   15.845(3)
_cell_length_c                   16.593(3)
_cell_measurement_reflns_used    7227
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.46
_cell_volume                     2825.8(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20451
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    4.951
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7906
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                5499
_reflns_number_total             7906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om101056y_si_003.cif
_cod_data_source_block           comp2
_cod_original_cell_volume        2825.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4063945