#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:42:53 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233485 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/89/4348909.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_4348909
loop_
_publ_author_name
'Donamaría, Rocío'
'Gimeno, M Concepción'
'Lippolis, Vito'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Olmos, M. Elena'
_publ_section_title
;
 Tuning the Luminescent Properties of a Ag/Au Tetranuclear Complex
 Featuring Metallophilic Interactions via Solvent-Dependent Structural
 Isomerization.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11299
_journal_page_last               11310
_journal_paper_doi               10.1021/acs.inorgchem.6b01819
_journal_volume                  55
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C36 H24 Ag2 Au2 Cl20 S6'
_chemical_formula_sum            'C36 H24 Ag2 Au2 Cl20 S6'
_chemical_formula_weight         1967.58
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_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      2.4.3
_audit_creation_date             2016-02-18T15:57:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 124.0920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2987(8)
_cell_length_b                   15.5340(4)
_cell_length_c                   17.1549(5)
_cell_measurement_reflns_used    5068
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.496
_cell_measurement_theta_min      3.066
_cell_measurement_wavelength     0.71073
_cell_volume                     5362.4(3)
_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-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_UB_11      -0.033495
_diffrn_orient_matrix_UB_12      0.018094
_diffrn_orient_matrix_UB_13      0.013229
_diffrn_orient_matrix_UB_21      0.036523
_diffrn_orient_matrix_UB_22      0.022439
_diffrn_orient_matrix_UB_23      0.062905
_diffrn_orient_matrix_UB_31      -0.003709
_diffrn_orient_matrix_UB_32      0.057561
_diffrn_orient_matrix_UB_33      -0.028681
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41391
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         3.066
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.437
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+0.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0607
_reflns_Friedel_coverage         0
_reflns_number_gt                5129
_reflns_number_total             6146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01819_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
Au Au 0.44683(2) 0.69322(2) 0.77071(2) 0.02101(5) Uani 1 1 d
Ag Ag 0.34115(2) 0.74443(2) 0.76950(2) 0.03476(9) Uani 1 1 d
C1 C 0.45941(17) 0.5640(2) 0.8017(3) 0.0217(8) Uani 1 1 d
C2 C 0.51050(17) 0.5332(2) 0.8896(3) 0.0232(8) Uani 1 1 d
C3 C 0.52114(17) 0.4466(3) 0.9125(3) 0.0257(9) Uani 1 1 d
C4 C 0.48033(18) 0.3855(2) 0.8452(3) 0.0246(8) Uani 1 1 d
C5 C 0.42877(18) 0.4134(2) 0.7564(3) 0.0243(8) Uani 1 1 d
C6 C 0.41867(17) 0.5011(3) 0.7372(3) 0.0232(8) Uani 1 1 d
Cl1 Cl 0.56336(5) 0.60769(6) 0.97457(7) 0.0329(2) Uani 1 1 d
Cl2 Cl 0.58492(5) 0.41345(7) 1.02356(7) 0.0349(2) Uani 1 1 d
Cl3 Cl 0.49234(5) 0.27686(7) 0.87093(8) 0.0354(2) Uani 1 1 d
Cl4 Cl 0.37993(5) 0.33803(7) 0.66950(7) 0.0327(2) Uani 1 1 d
Cl5 Cl 0.35053(5) 0.53305(7) 0.62705(7) 0.0341(2) Uani 1 1 d
C7 C 0.42824(18) 0.8232(2) 0.7447(3) 0.0202(8) Uani 1 1 d
C8 C 0.46041(18) 0.8844(2) 0.8165(3) 0.0217(8) Uani 1 1 d
C9 C 0.45254(18) 0.9722(2) 0.8016(3) 0.0243(8) Uani 1 1 d
C10 C 0.40960(19) 1.0032(2) 0.7100(3) 0.0275(9) Uani 1 1 d
C11 C 0.37471(18) 0.9450(3) 0.6360(3) 0.0253(9) Uani 1 1 d
C12 C 0.38482(18) 0.8574(2) 0.6545(3) 0.0235(8) Uani 1 1 d
Cl6 Cl 0.51271(5) 0.84790(7) 0.93198(6) 0.0311(2) Uani 1 1 d
Cl7 Cl 0.49386(6) 1.04414(7) 0.89376(7) 0.0381(3) Uani 1 1 d
Cl8 Cl 0.39935(6) 1.11251(6) 0.68907(8) 0.0380(3) Uani 1 1 d
Cl9 Cl 0.31882(5) 0.98286(7) 0.52348(7) 0.0426(3) Uani 1 1 d
Cl10 Cl 0.34075(5) 0.78548(7) 0.56102(7) 0.0313(2) Uani 1 1 d
S1 S 0.22900(5) 0.81431(6) 0.63866(7) 0.0291(2) Uani 1 1 d
C13 C 0.2379(3) 0.9138(3) 0.7001(3) 0.0379(11) Uani 1 1 d
C14 C 0.2592(2) 0.9091(3) 0.8010(3) 0.0352(10) Uani 1 1 d
S2 S 0.33743(5) 0.85335(7) 0.88184(7) 0.0353(3) Uani 1 1 d
C15 C 0.3161(2) 0.7763(3) 0.9401(3) 0.0334(10) Uani 1 1 d
C16 C 0.2603(2) 0.7107(3) 0.8794(3) 0.0325(10) Uani 1 1 d
S3 S 0.26880(5) 0.64567(7) 0.79814(7) 0.0307(2) Uani 1 1 d
C17 C 0.1899(2) 0.6636(3) 0.6859(3) 0.0317(10) Uani 1 1 d
C18 C 0.1694(2) 0.7548(3) 0.6507(3) 0.0291(9) Uani 1 1 d
H13A H 0.264(3) 0.948(3) 0.698(4) 0.058(17) Uiso 1 1 d
H13B H 0.198(2) 0.941(3) 0.663(3) 0.047(14) Uiso 1 1 d
H14A H 0.267(2) 0.960(3) 0.827(3) 0.042(13) Uiso 1 1 d
H14B H 0.227(2) 0.886(3) 0.804(3) 0.028(12) Uiso 1 1 d
H15A H 0.3592(19) 0.752(2) 0.987(3) 0.028(11) Uiso 1 1 d
H15B H 0.305(2) 0.804(3) 0.978(3) 0.036(12) Uiso 1 1 d
H16A H 0.2596(18) 0.668(3) 0.921(3) 0.023(10) Uiso 1 1 d
H16B H 0.2118(19) 0.738(3) 0.838(3) 0.032(11) Uiso 1 1 d
H17A H 0.1549(18) 0.638(2) 0.689(2) 0.019(10) Uiso 1 1 d
H17B H 0.1955(19) 0.634(3) 0.645(3) 0.030(11) Uiso 1 1 d
H18A H 0.130(2) 0.751(3) 0.591(3) 0.033(12) Uiso 1 1 d
H18B H 0.1626(19) 0.788(3) 0.693(3) 0.030(11) Uiso 1 1 d
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_3
C1 Au C7 174.27(14) .
C1 Au Ag 107.18(10) .
C7 Au Ag 67.34(10) .
C1 Au Au 92.15(10) 2_656
C7 Au Au 93.50(10) 2_656
Ag Au Au 159.310(10) 2_656
S3 Ag S2 86.29(4) .
S3 Ag S1 85.20(3) .
S2 Ag S1 85.03(3) .
S3 Ag C7 170.41(8) .
S2 Ag C7 100.33(8) .
S1 Ag C7 102.18(8) .
S3 Ag Au 125.09(3) .
S2 Ag Au 128.21(3) .
S1 Ag Au 131.77(3) .
C7 Ag Au 45.32(8) .
C6 C1 C2 115.1(3) .
C6 C1 Au 123.0(3) .
C2 C1 Au 121.9(3) .
C3 C2 C1 123.5(3) .
C3 C2 Cl1 118.5(3) .
C1 C2 Cl1 118.0(3) .
C2 C3 C4 119.7(3) .
C2 C3 Cl2 120.8(3) .
C4 C3 Cl2 119.5(3) .
C3 C4 C5 118.7(3) .
C3 C4 Cl3 121.0(3) .
C5 C4 Cl3 120.2(3) .
C6 C5 C4 119.7(3) .
C6 C5 Cl4 120.8(3) .
C4 C5 Cl4 119.4(3) .
C1 C6 C5 123.3(3) .
C1 C6 Cl5 118.8(3) .
C5 C6 Cl5 117.9(3) .
C8 C7 C12 114.8(3) .
C8 C7 Au 121.9(3) .
C12 C7 Au 123.3(3) .
C8 C7 Ag 105.8(2) .
C12 C7 Ag 100.2(2) .
Au C7 Ag 67.34(10) .
C9 C8 C7 123.9(3) .
C9 C8 Cl6 117.9(3) .
C7 C8 Cl6 118.2(3) .
C8 C9 C10 119.1(3) .
C8 C9 Cl7 121.4(3) .
C10 C9 Cl7 119.5(3) .
C11 C10 C9 119.4(4) .
C11 C10 Cl8 120.4(3) .
C9 C10 Cl8 120.2(3) .
C12 C11 C10 119.3(3) .
C12 C11 Cl9 121.2(3) .
C10 C11 Cl9 119.5(3) .
C11 C12 C7 123.5(3) .
C11 C12 Cl10 118.7(3) .
C7 C12 Cl10 117.8(3) .
C13 S1 C18 102.1(2) .
C13 S1 Ag 97.38(18) .
C18 S1 Ag 101.83(14) .
C14 C13 S1 118.6(3) .
C14 C13 H13A 107(4) .
S1 C13 H13A 111(4) .
C14 C13 H13B 112(3) .
S1 C13 H13B 105(3) .
H13A C13 H13B 102(4) .
C13 C14 S2 115.9(3) .
C13 C14 H14A 112(3) .
S2 C14 H14A 102(3) .
C13 C14 H14B 110(3) .
S2 C14 H14B 109(3) .
H14A C14 H14B 108(4) .
C15 S2 C14 103.6(2) .
C15 S2 Ag 96.79(15) .
C14 S2 Ag 101.52(15) .
C16 C15 S2 118.7(3) .
C16 C15 H15A 116(2) .
S2 C15 H15A 102(2) .
C16 C15 H15B 106(3) .
S2 C15 H15B 112(3) .
H15A C15 H15B 101(3) .
C15 C16 S3 116.7(3) .
C15 C16 H16A 109(2) .
S3 C16 H16A 103(2) .
C15 C16 H16B 114(2) .
S3 C16 H16B 105(2) .
H16A C16 H16B 107(3) .
C17 S3 C16 102.7(2) .
C17 S3 Ag 97.67(16) .
C16 S3 Ag 101.38(15) .
C18 C17 S3 118.8(3) .
C18 C17 H17A 108(2) .
S3 C17 H17A 109(2) .
C18 C17 H17B 108(3) .
S3 C17 H17B 103(2) .
H17A C17 H17B 111(3) .
C17 C18 S1 114.5(3) .
C17 C18 H18A 106(3) .
S1 C18 H18A 107(3) .
C17 C18 H18B 110(2) .
S1 C18 H18B 107(2) .
H18A C18 H18B 111(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C1 2.054(4) .
Au C7 2.063(4) .
Au Ag 2.6772(3) .
Au Au 3.0396(3) 2_656
Ag S3 2.5797(11) .
Ag S2 2.6039(11) .
Ag S1 2.6049(11) .
Ag C7 2.677(4) .
C1 C6 1.389(5) .
C1 C2 1.395(5) .
C2 C3 1.384(5) .
C2 Cl1 1.737(4) .
C3 C4 1.391(5) .
C3 Cl2 1.728(4) .
C4 C5 1.393(5) .
C4 Cl3 1.727(4) .
C5 C6 1.391(5) .
C5 Cl4 1.737(4) .
C6 Cl5 1.746(4) .
C7 C8 1.397(5) .
C7 C12 1.400(5) .
C8 C9 1.382(5) .
C8 Cl6 1.743(4) .
C9 C10 1.397(5) .
C9 Cl7 1.725(4) .
C10 C11 1.394(5) .
C10 Cl8 1.724(4) .
C11 C12 1.386(5) .
C11 Cl9 1.726(4) .
C12 Cl10 1.744(4) .
S1 C13 1.815(5) .
S1 C18 1.824(4) .
C13 C14 1.505(6) .
C13 H13A 0.84(5) .
C13 H13B 0.92(5) .
C14 S2 1.826(5) .
C14 H14A 0.88(5) .
C14 H14B 0.89(4) .
S2 C15 1.810(5) .
C15 C16 1.542(6) .
C15 H15A 0.97(4) .
C15 H15B 0.95(5) .
C16 S3 1.824(4) .
C16 H16A 0.98(4) .
C16 H16B 1.07(4) .
S3 C17 1.823(4) .
C17 C18 1.511(6) .
C17 H17A 0.96(4) .
C17 H17B 0.91(4) .
C18 H18A 0.94(4) .
C18 H18B 0.98(4) .
