μ~3~-Oxido-tris{dichlorido[1,3-bis(1,3,5-trimethylphenyl)imidazol-2-ylidene]gold(III)} bis(trifluoromethanesulfonyl)imide‒[bis(trifluoromethanesulfonyl)imide]silver(I) (1/2)
Pažický, Marek; Rominger, Frank; Limbach, Michael; Acta Crystallographica Section E 66 (2010) m724–m725; doi:10.1107/S160053681001994X

data_2226509
_publ_section_title
;
 \m~3~-Oxido-tris{dichlorido[1,3-bis(1,3,5-trimethylphenyl)imidazol-2-ylidene]gold(III)}
 bis(trifluoromethanesulfonyl)imide--[bis(trifluoromethanesulfonyl)imide]silver(I)
 (1/2)
;
_journal_coeditor_code           HG2690
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m724
_journal_page_last               m725
_journal_paper_doi               10.1107/S160053681001994X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Au3 Cl6 O (C21 H24 N2)3] (C2 F6 N O4 S2), [Ag (C2 F6 N O4 S2)]2'
_chemical_formula_moiety
'C63 H72 Au3 Cl6 N6 O1, 2(C2 Ag F6 N O4 S2), C2 F6 N O4 S2'
_chemical_formula_sum            'C69 H72 Ag2 Au3 Cl6 F18 N9 O13 S6'
_chemical_formula_weight         2789.06
_chemical_name_systematic
;
\m~3~-Oxido-tris{dichlorido[1,3-bis(1,3,5-trimethylphenyl)imidazol-2-\
ylidene]gold(III)} bis(trifluoromethanesulfonyl)imide--\
[bis(trifluoromethanesulfonyl)imide]silver(I) (1/2)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9472(9)
_cell_length_b                   13.9472(9)
_cell_length_c                   45.724(3)
_cell_measurement_reflns_used    7947
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.25
_cell_volume                     8894.4(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            93947
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    5.785
_exptl_absorpt_correction_T_max  0.5686
_exptl_absorpt_correction_T_min  0.3257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2008a)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.451
_refine_ls_abs_structure_details 'Flack (1983), 4737 Friedel pairs'
_refine_ls_abs_structure_Flack   0.396(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11087
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.269
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0179P)^2^+57.4255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                10564
_reflns_number_total             11087
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2690.cif
_cod_data_source_block           I
_cod_original_cell_volume        8894.5(10)
_cod_database_code               2226509
_cod_database_fobs_code          2226509