#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4341469
loop_
_publ_author_name
'Blake, Alexander J.'
'Donamaría, Rocío'
'Lippolis, Vito'
'López-de-Luzuriaga, José M'
'Manso, Elena'
'Monge, Miguel'
'Olmos, M. Elena'
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H32 Ag2 Au2 Cl20 S8'
_chemical_formula_sum            'C40 H32 Ag2 Au2 Cl20 S8'
_chemical_formula_weight         2087.81
_chemical_name_common            em49rd83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-05-28T12:45:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.651(3)
_cell_angle_beta                 85.776(3)
_cell_angle_gamma                71.819(4)
_cell_formula_units_Z            1
_cell_length_a                   10.5243(8)
_cell_length_b                   10.6311(7)
_cell_length_c                   14.3009(11)
_cell_measurement_reflns_used    6039
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.4
_cell_measurement_wavelength     0.71073
_cell_volume                     1458.53(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.800956E-1
_diffrn_orient_matrix_UB_12      0.441259E-1
_diffrn_orient_matrix_UB_13      -0.445118E-1
_diffrn_orient_matrix_UB_21      0.496785E-1
_diffrn_orient_matrix_UB_22      -0.462803E-1
_diffrn_orient_matrix_UB_23      -0.49605E-1
_diffrn_orient_matrix_UB_31      -0.334876E-1
_diffrn_orient_matrix_UB_32      -0.806329E-1
_diffrn_orient_matrix_UB_33      0.294906E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.074
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22114
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.912
_exptl_absorpt_correction_T_max  0.2854
_exptl_absorpt_correction_T_min  0.2688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0334P)²+3.4103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                4974
_reflns_number_total             6668
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic501515c_si_001.cif
_cod_data_source_block           em49rd83
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        1458.53(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au Au 0.64050(3) 0.83901(3) 0.508752(19) 0.02121(9) Uani 1 1 d .
Ag Ag 0.80385(5) 0.74950(6) 0.36129(4) 0.02851(14) Uani 1 1 d .
C1 C 0.5832(6) 0.9596(6) 0.3691(5) 0.0186(14) Uani 1 1 d .
C2 C 0.6242(7) 1.0758(6) 0.3259(5) 0.0221(15) Uani 1 1 d .
C3 C 0.5930(7) 1.1521(7) 0.2299(5) 0.0264(16) Uani 1 1 d .
C4 C 0.5149(7) 1.1195(7) 0.1732(5) 0.0256(16) Uani 1 1 d .
C5 C 0.4685(7) 1.0060(7) 0.2144(5) 0.0271(16) Uani 1 1 d .
C6 C 0.5022(6) 0.9298(7) 0.3103(5) 0.0230(15) Uani 1 1 d .
Cl1 Cl 0.71720(19) 1.12496(18) 0.39688(14) 0.0322(4) Uani 1 1 d .
Cl2 Cl 0.6540(2) 1.29004(18) 0.17894(14) 0.0385(5) Uani 1 1 d .
Cl3 Cl 0.4782(2) 1.2103(2) 0.05395(13) 0.0397(5) Uani 1 1 d .
Cl4 Cl 0.37256(19) 0.9611(2) 0.14398(14) 0.0358(4) Uani 1 1 d .
Cl5 Cl 0.44762(17) 0.78610(17) 0.35697(13) 0.0289(4) Uani 1 1 d .
C11 C 0.7016(7) 0.7144(6) 0.6475(5) 0.0236(15) Uani 1 1 d .
C12 C 0.6567(6) 0.6025(7) 0.6908(5) 0.0239(15) Uani 1 1 d .
C13 C 0.6867(7) 0.5251(7) 0.7875(5) 0.0267(16) Uani 1 1 d .
C14 C 0.7678(7) 0.5575(7) 0.8423(5) 0.0289(17) Uani 1 1 d .
C15 C 0.8223(7) 0.6640(7) 0.8006(5) 0.0266(16) Uani 1 1 d .
C16 C 0.7848(7) 0.7416(7) 0.7049(5) 0.0267(16) Uani 1 1 d .
Cl6 Cl 0.55732(19) 0.55529(18) 0.62267(13) 0.0323(4) Uani 1 1 d .
Cl7 Cl 0.62348(19) 0.38889(18) 0.83965(14) 0.0365(5) Uani 1 1 d .
Cl8 Cl 0.8035(2) 0.4649(2) 0.96323(13) 0.0392(5) Uani 1 1 d .
Cl9 Cl 0.9309(2) 0.6982(2) 0.86695(14) 0.0381(5) Uani 1 1 d .
Cl10 Cl 0.85048(18) 0.87824(18) 0.65611(13) 0.0311(4) Uani 1 1 d .
S1 S 0.77026(19) 0.50495(19) 0.42131(13) 0.0297(4) Uani 1 1 d .
S2 S 0.74023(18) 0.72199(18) 0.19398(13) 0.0278(4) Uani 1 1 d .
S3 S 0.88766(18) 0.97119(18) 0.12335(14) 0.0287(4) Uani 1 1 d .
S4 S 0.98904(18) 0.85769(17) 0.35650(13) 0.0255(4) Uani 1 1 d .
C21 C 0.8985(7) 0.3932(7) 0.5104(5) 0.0315(17) Uani 1 1 d .
H21A H 0.9847 0.4004 0.4848 0.038 Uiso 1 1 calc R
H21B H 0.8838 0.4248 0.5687 0.038 Uiso 1 1 calc R
C22 C 0.8317(8) 0.4500(7) 0.3123(5) 0.0296(17) Uani 1 1 d .
H22A H 0.9221 0.4548 0.299 0.036 Uiso 1 1 calc R
H22B H 0.8327 0.3559 0.3213 0.036 Uiso 1 1 calc R
C23 C 0.7383(7) 0.5459(7) 0.2283(5) 0.0316(18) Uani 1 1 d .
H23A H 0.6478 0.5448 0.2458 0.038 Uiso 1 1 calc R
H23B H 0.7618 0.5101 0.172 0.038 Uiso 1 1 calc R
C24 C 0.8918(8) 0.7038(7) 0.1235(5) 0.0302(17) Uani 1 1 d .
H24A H 0.9691 0.6619 0.1671 0.036 Uiso 1 1 calc R
H24B H 0.8949 0.6442 0.0824 0.036 Uiso 1 1 calc R
C25 C 0.8962(8) 0.8431(7) 0.0606(5) 0.0313(17) Uani 1 1 d .
H25A H 0.8225 0.8796 0.014 0.038 Uiso 1 1 calc R
H25B H 0.9784 0.8298 0.024 0.038 Uiso 1 1 calc R
C26 C 1.0594(7) 0.9219(8) 0.1640(5) 0.0308(17) Uani 1 1 d .
H26A H 1.117 0.891 0.1136 0.037 Uiso 1 1 calc R
H26B H 1.0774 1.0032 0.1704 0.037 Uiso 1 1 calc R
C27 C 1.0981(7) 0.8105(7) 0.2592(5) 0.0283(16) Uani 1 1 d .
H27A H 1.19 0.7966 0.2762 0.034 Uiso 1 1 calc R
H27B H 1.0921 0.7247 0.2517 0.034 Uiso 1 1 calc R
C28 C 1.0968(7) 0.7572(7) 0.4621(5) 0.0287(16) Uani 1 1 d .
H28A H 1.1865 0.7637 0.4481 0.034 Uiso 1 1 calc R
H28B H 1.0642 0.795 0.5168 0.034 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au C11 178.6(3) . . ?
C1 Au Ag 65.11(17) . . ?
C11 Au Ag 113.47(18) . . ?
S4 Ag S1 138.43(6) . . ?
S4 Ag S2 116.51(6) . . ?
S1 Ag S2 79.90(6) . . ?
S4 Ag C1 101.96(14) . . ?
S1 Ag C1 114.60(14) . . ?
S2 Ag C1 95.88(15) . . ?
S4 Ag Au 101.83(4) . . ?
S1 Ag Au 91.89(4) . . ?
S2 Ag Au 130.53(4) . . ?
C1 Ag Au 43.94(13) . . ?
C2 C1 C6 115.3(6) . . ?
C2 C1 Au 122.4(5) . . ?
C6 C1 Au 122.4(5) . . ?
C2 C1 Ag 103.1(4) . . ?
C6 C1 Ag 96.3(4) . . ?
Au C1 Ag 70.94(18) . . ?
C3 C2 C1 122.5(6) . . ?
C3 C2 Cl1 119.6(5) . . ?
C1 C2 Cl1 117.9(5) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 Cl2 118.8(5) . . ?
C2 C3 Cl2 120.2(5) . . ?
C3 C4 C5 118.3(6) . . ?
C3 C4 Cl3 121.6(5) . . ?
C5 C4 Cl3 120.0(6) . . ?
C6 C5 C4 119.9(6) . . ?
C6 C5 Cl4 120.9(5) . . ?
C4 C5 Cl4 119.2(6) . . ?
C5 C6 C1 122.9(6) . . ?
C5 C6 Cl5 118.3(5) . . ?
C1 C6 Cl5 118.7(5) . . ?
C12 C11 C16 115.6(6) . . ?
C12 C11 Au 122.1(5) . . ?
C16 C11 Au 122.2(5) . . ?
C11 C12 C13 122.9(7) . . ?
C11 C12 Cl6 119.1(5) . . ?
C13 C12 Cl6 118.0(5) . . ?
C14 C13 C12 119.3(6) . . ?
C14 C13 Cl7 119.5(6) . . ?
C12 C13 Cl7 121.2(6) . . ?
C13 C14 C15 120.1(7) . . ?
C13 C14 Cl8 120.1(6) . . ?
C15 C14 Cl8 119.8(6) . . ?
C14 C15 C16 118.1(6) . . ?
C14 C15 Cl9 120.1(6) . . ?
C16 C15 Cl9 121.8(5) . . ?
C11 C16 C15 123.8(6) . . ?
C11 C16 Cl10 119.3(5) . . ?
C15 C16 Cl10 116.9(5) . . ?
C21 S1 C22 102.1(4) . . ?
C21 S1 Ag 109.4(2) . . ?
C22 S1 Ag 96.9(2) . . ?
C23 S2 C24 99.4(3) . . ?
C23 S2 Ag 101.8(3) . . ?
C24 S2 Ag 105.5(3) . . ?
C25 S3 C26 101.2(4) . . ?
C28 S4 C27 100.6(3) . . ?
C28 S4 Ag 107.1(2) . . ?
C27 S4 Ag 105.3(2) . . ?
C28 C21 S1 114.0(5) 2_766 . ?
C28 C21 H21A 108.8 2_766 . ?
S1 C21 H21A 108.8 . . ?
C28 C21 H21B 108.8 2_766 . ?
S1 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 S1 107.5(5) . . ?
C23 C22 H22A 110.2 . . ?
S1 C22 H22A 110.2 . . ?
C23 C22 H22B 110.2 . . ?
S1 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C22 C23 S2 115.3(5) . . ?
C22 C23 H23A 108.4 . . ?
S2 C23 H23A 108.4 . . ?
C22 C23 H23B 108.4 . . ?
S2 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 S2 110.3(5) . . ?
C25 C24 H24A 109.6 . . ?
S2 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
S2 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 S3 116.6(5) . . ?
C24 C25 H25A 108.2 . . ?
S3 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
S3 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 S3 116.4(5) . . ?
C27 C26 H26A 108.2 . . ?
S3 C26 H26A 108.2 . . ?
C27 C26 H26B 108.2 . . ?
S3 C26 H26B 108.2 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 S4 110.8(5) . . ?
C26 C27 H27A 109.5 . . ?
S4 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
S4 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C21 C28 S4 111.6(5) 2_766 . ?
C21 C28 H28A 109.3 2_766 . ?
S4 C28 H28A 109.3 . . ?
C21 C28 H28B 109.3 2_766 . ?
S4 C28 H28B 109.3 . . ?
H28A C28 H28B 108 . . ?
Data for complex 4 in the paper:
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C1 2.061(6) .
Au C11 2.069(7) .
Au Ag 2.8077(6) .
Ag S4 2.5419(18) .
Ag S1 2.6254(19) .
Ag S2 2.648(2) .
Ag C1 2.695(6) .
C1 C2 1.399(9) .
C1 C6 1.400(9) .
C2 C3 1.388(9) .
C2 Cl1 1.739(7) .
C3 C4 1.374(10) .
C3 Cl2 1.735(7) .
C4 C5 1.402(9) .
C4 Cl3 1.710(7) .
C5 C6 1.388(9) .
C5 Cl4 1.728(7) .
C6 Cl5 1.740(7) .
C11 C12 1.384(9) .
C11 C16 1.386(10) .
C12 C13 1.396(9) .
C12 Cl6 1.746(7) .
C13 C14 1.377(10) .
C13 Cl7 1.736(7) .
C14 C15 1.394(10) .
C14 Cl8 1.734(7) .
C15 C16 1.396(10) .
C15 Cl9 1.718(7) .
C16 Cl10 1.750(7) .
S1 C21 1.804(7) .
S1 C22 1.822(7) .
S2 C23 1.803(7) .
S2 C24 1.811(7) .
S3 C25 1.807(7) .
S3 C26 1.809(7) .
S4 C28 1.815(7) .
S4 C27 1.817(7) .
C21 C28 1.521(9) 2_766
C21 H21A 0.97 .
C21 H21B 0.97 .
C22 C23 1.519(10) .
C22 H22A 0.97 .
C22 H22B 0.97 .
C23 H23A 0.97 .
C23 H23B 0.97 .
C24 C25 1.513(9) .
C24 H24A 0.97 .
C24 H24B 0.97 .
C25 H25A 0.97 .
C25 H25B 0.97 .
C26 C27 1.515(10) .
C26 H26A 0.97 .
C26 H26B 0.97 .
C27 H27A 0.97 .
C27 H27B 0.97 .
C28 C21 1.521(9) 2_766
C28 H28A 0.97 .
C28 H28B 0.97 .
