Influence of crown thioether ligands in the structures and of perhalophenyl groups in the optical properties of complexes with argentoaurophilic interactions.
Blake, Alexander J.; Donamaría, Rocío; Lippolis, Vito; López-de-Luzuriaga, José M; Manso, Elena; Monge, Miguel; Olmos, M. Elena; Inorganic chemistry 53 (2014) 10471–10484; doi:10.1021/ic501515c

data_4341470
_publ_section_title
;
 Influence of crown thioether ligands in the structures and of
 perhalophenyl groups in the optical properties of complexes with
 argentoaurophilic interactions.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10471
_journal_page_last               10484
_journal_paper_doi               10.1021/ic501515c
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H24 Ag Au F10 S6'
_chemical_formula_sum            'C24 H24 Ag Au F10 S6'
_chemical_formula_weight         999.63
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 112.542(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8817(6)
_cell_length_b                   11.4985(5)
_cell_length_c                   18.8685(7)
_cell_measurement_reflns_used    15957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.24
_cell_volume                     2982.0(2)
_computing_cell_refinement       'Bruker SAINT version 6.36A'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT version 6.36A'
_computing_publication_material
'enCIFer (Allen et al., 2004; PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    OLEX2
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \p'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36415
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    6.071
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2007/2; Bruker, 2007'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_description       plate
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.88
_refine_diff_density_min         -2.56
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6824
_refine_ls_number_restraints     530
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+6.7410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                6189
_reflns_number_total             6824
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501515c_si_001.cif
_cod_data_source_block           VLRD76
_cod_database_code               4341470
_diffrn_reflns_sigmai/neti       0.028