#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023438.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_7023438
loop_
_publ_author_name
'Blake, Alexander J.'
'Donamaría, Rocío'
'Fernández, Eduardo J'
'Lasanta, Tania'
'Lippolis, Vito'
'López-de-Luzuriaga, José M'
'Manso, Elena'
'Monge, Miguel'
'Olmos, M. Elena'
_publ_section_title
;
 Heterometallic gold(I)-thallium(I) compounds with crown thioethers.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11559
_journal_page_last               11570
_journal_paper_doi               10.1039/c3dt51334c
_journal_volume                  42
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C40 H32 Au2 F20 S8 Tl2'
_chemical_formula_sum            'C40 H32 Au2 F20 S8 Tl2'
_chemical_formula_weight         1951.81
_chemical_name_common            'em15rd75 thf/hex'
_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             2013-02-11T10:19:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                115.204(3)
_cell_angle_beta                 98.272(3)
_cell_angle_gamma                103.410(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0826(5)
_cell_length_b                   12.5273(7)
_cell_length_c                   12.9677(5)
_cell_measurement_reflns_used    5328
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.9
_cell_measurement_wavelength     0.71073
_cell_volume                     1248.28(12)
_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      193(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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      0.789795E-1
_diffrn_orient_matrix_UB_12      -0.81746E-2
_diffrn_orient_matrix_UB_13      0.560042E-1
_diffrn_orient_matrix_UB_21      -0.18465E-2
_diffrn_orient_matrix_UB_22      0.782524E-1
_diffrn_orient_matrix_UB_23      0.667814E-1
_diffrn_orient_matrix_UB_31      -0.873142E-1
_diffrn_orient_matrix_UB_32      -0.502801E-1
_diffrn_orient_matrix_UB_33      0.162828E-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  0.0601
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19740
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.9
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    12.735
_exptl_absorpt_correction_T_max  0.3293
_exptl_absorpt_correction_T_min  0.0367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.506
_refine_diff_density_min         -3.054
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5679
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0389
_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)+(0.0726P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                4564
_reflns_number_total             5679
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt51334c.txt
_cod_data_source_block           em15rd75
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1248.28(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023438
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.69876(3) 0.61265(2) 0.52209(2) 0.03145(10) Uani 1 1 d . . .
Tl Tl 0.74880(3) 0.88991(2) 0.57401(2) 0.03212(10) Uani 1 1 d . . .
C1 C 0.7785(7) 0.5615(6) 0.3740(5) 0.0314(14) Uani 1 1 d DU . .
C2 C 0.7800(7) 0.6087(6) 0.2981(6) 0.0355(15) Uani 1 1 d DU . .
C3 C 0.8392(8) 0.5678(7) 0.1984(6) 0.0395(16) Uani 1 1 d DU . .
C4 C 0.9008(8) 0.4732(7) 0.1757(6) 0.0388(15) Uani 1 1 d DU . .
C5 C 0.9000(9) 0.4172(6) 0.2471(6) 0.0379(15) Uani 1 1 d DU . .
C6 C 0.8410(8) 0.4625(6) 0.3441(6) 0.0337(14) Uani 1 1 d DU . .
F1 F 0.7205(6) 0.7033(4) 0.3137(4) 0.0511(11) Uani 1 1 d DU . .
F2 F 0.8422(6) 0.6244(4) 0.1297(4) 0.0590(13) Uani 1 1 d DU . .
F3 F 0.9599(6) 0.4319(4) 0.0814(4) 0.0584(13) Uani 1 1 d DU . .
F4 F 0.9546(6) 0.3198(4) 0.2216(4) 0.0524(12) Uani 1 1 d DU . .
F5 F 0.8452(6) 0.4049(4) 0.4116(4) 0.0490(11) Uani 1 1 d DU . .
C11 C 0.6288(7) 0.6472(5) 0.6730(6) 0.0304(13) Uani 1 1 d DU . .
C12 C 0.6602(7) 0.5857(6) 0.7348(6) 0.0375(15) Uani 1 1 d DU . .
C13 C 0.6171(8) 0.5975(8) 0.8358(6) 0.0467(17) Uani 1 1 d DU . .
C14 C 0.5387(9) 0.6832(8) 0.8814(6) 0.0484(17) Uani 1 1 d DU . .
C15 C 0.5042(9) 0.7488(7) 0.8253(7) 0.0497(18) Uani 1 1 d DU . .
C16 C 0.5474(8) 0.7281(6) 0.7237(7) 0.0386(15) Uani 1 1 d DU . .
F6 F 0.7372(6) 0.5002(4) 0.6923(4) 0.0558(12) Uani 1 1 d DU . .
F7 F 0.6480(7) 0.5314(6) 0.8889(5) 0.0780(16) Uani 1 1 d DU . .
F8 F 0.4927(6) 0.6973(5) 0.9807(4) 0.0712(15) Uani 1 1 d DU . .
F9 F 0.4247(7) 0.8286(5) 0.8681(5) 0.0765(17) Uani 1 1 d DU . .
F10 F 0.5035(6) 0.7916(5) 0.6690(5) 0.0655(15) Uani 1 1 d DU . .
C20 C 1.1401(8) 1.0035(7) 0.8567(6) 0.0376(16) Uani 1 1 d . . .
H20A H 1.1939 1.0531 0.9407 0.045 Uiso 1 1 calc R . .
H20B H 1.1611 0.9249 0.8289 0.045 Uiso 1 1 calc R . .
S1 S 0.93282(19) 0.97127(15) 0.83942(13) 0.0297(3) Uani 1 1 d . . .
C21 C 0.9271(8) 1.1272(6) 0.9278(6) 0.0347(15) Uani 1 1 d U B .
H21A H 0.9894 1.1615 1.0089 0.042 Uiso 1 1 calc R . .
H21B H 0.9716 1.1811 0.8964 0.042 Uiso 1 1 calc R . .
C22 C 0.7602(8) 1.1219(6) 0.9255(5) 0.0339(15) Uani 1 1 d DU . .
H22A H 0.7604 1.2025 0.984 0.041 Uiso 1 1 calc R A 1
H22B H 0.7143 1.0607 0.949 0.041 Uiso 1 1 calc R A 1
S2A S 0.6353(2) 1.08238(17) 0.78312(15) 0.0354(4) Uani 0.8 1 d PD B 1
C23A C 0.7032(18) 1.2302(10) 0.7795(10) 0.059(3) Uani 0.8 1 d PDU B 1
H23A H 0.6945 1.2974 0.8497 0.07 Uiso 0.8 1 calc PR B 1
H23B H 0.8129 1.2489 0.7795 0.07 Uiso 0.8 1 calc PR B 1
C24A C 0.6080(13) 1.2214(9) 0.6732(7) 0.047(2) Uani 0.8 1 d PDU B 1
H24A H 0.6305 1.3042 0.6804 0.056 Uiso 0.8 1 calc PR B 1
H24B H 0.4975 1.1912 0.6686 0.056 Uiso 0.8 1 calc PR B 1
S3A S 0.6430(3) 1.1184(2) 0.53635(19) 0.0359(5) Uani 0.8 1 d PD B 1
C25A C 0.8141(12) 1.2109(8) 0.5247(7) 0.064(3) Uani 0.8 1 d PDU B 1
H25A H 0.8069 1.2933 0.5458 0.077 Uiso 0.8 1 calc PR B 1
H25B H 0.9061 1.2204 0.5804 0.077 Uiso 0.8 1 calc PR B 1
S2B S 0.6353(2) 1.08238(17) 0.78312(15) 0.0354(4) Uani 0.2 1 d PD B 2
C23B C 0.663(4) 1.227(3) 0.778(3) 0.047(7) Uani 0.2 1 d PDU B 2
H23C H 0.5766 1.2135 0.7149 0.056 Uiso 0.2 1 calc PR B 2
H23D H 0.6537 1.2883 0.8517 0.056 Uiso 0.2 1 calc PR B 2
C24B C 0.791(4) 1.2746(18) 0.761(2) 0.048(6) Uani 0.2 1 d PDU B 2
H24C H 0.8726 1.307 0.8338 0.058 Uiso 0.2 1 calc PR B 2
H24D H 0.7811 1.3461 0.7525 0.058 Uiso 0.2 1 calc PR B 2
S3B S 0.8639(13) 1.1864(9) 0.6411(9) 0.048(2) Uani 0.2 1 d PD B 2
C25B C 0.8141(12) 1.2109(8) 0.5247(7) 0.064(3) Uani 0.2 1 d PDU B 2
H25C H 0.7021 1.198 0.512 0.077 Uiso 0.2 1 calc PR B 2
H25D H 0.864 1.2999 0.5558 0.077 Uiso 0.2 1 calc PR B 2
C26 C 0.8334(9) 1.1556(7) 0.4054(6) 0.0398(16) Uani 1 1 d U . .
H26A H 0.9221 1.2125 0.401 0.048 Uiso 1 1 calc R B 1
H26B H 0.7398 1.1429 0.3491 0.048 Uiso 1 1 calc R B 1
S4 S 0.8668(2) 1.00579(17) 0.36555(16) 0.0366(4) Uani 1 1 d . B .
C27 C 0.7879(9) 0.9290(7) 0.2066(7) 0.0416(17) Uani 1 1 d . . .
H27A H 0.801 0.8474 0.1741 0.05 Uiso 1 1 calc R B .
H27B H 0.6758 0.9159 0.1887 0.05 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tl Tl -2.8358 9.6688 '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
C11 Au C1 172.7(3) .
C11 Au Tl 90.78(17) .
C1 Au Tl 95.59(18) .
C2 C1 C6 113.5(6) .
C2 C1 Au 129.2(5) .
C6 C1 Au 117.2(5) .
C1 C2 F1 120.5(6) .
C1 C2 C3 125.2(7) .
F1 C2 C3 114.3(6) .
F2 C3 C4 120.5(6) .
F2 C3 C2 121.2(6) .
C4 C3 C2 118.3(7) .
F3 C4 C3 120.1(7) .
F3 C4 C5 119.5(7) .
C3 C4 C5 120.3(6) .
F4 C5 C4 120.3(6) .
F4 C5 C6 121.3(7) .
C4 C5 C6 118.4(6) .
F5 C6 C5 115.7(6) .
F5 C6 C1 120.1(6) .
C5 C6 C1 124.2(6) .
C12 C11 C16 112.8(6) .
C12 C11 Au 119.9(5) .
C16 C11 Au 127.3(5) .
C11 C12 F6 118.7(6) .
C11 C12 C13 126.1(7) .
F6 C12 C13 115.1(7) .
F7 C13 C12 122.6(7) .
F7 C13 C14 120.6(7) .
C12 C13 C14 116.8(7) .
F8 C14 C15 120.7(8) .
F8 C14 C13 118.8(8) .
C15 C14 C13 120.5(7) .
F9 C15 C16 121.3(8) .
F9 C15 C14 120.1(8) .
C16 C15 C14 118.6(7) .
F10 C16 C15 115.9(7) .
F10 C16 C11 118.9(6) .
C15 C16 C11 125.2(7) .
C27 C20 S1 116.6(5) 2_776
C27 C20 H20A 108.1 2_776
S1 C20 H20A 108.1 .
C27 C20 H20B 108.1 2_776
S1 C20 H20B 108.1 .
H20A C20 H20B 107.3 .
C20 S1 C21 100.5(3) .
C22 C21 S1 109.5(5) .
C22 C21 H21A 109.8 .
S1 C21 H21A 109.8 .
C22 C21 H21B 109.8 .
S1 C21 H21B 109.8 .
H21A C21 H21B 108.2 .
C21 C22 S2A 115.0(4) .
C21 C22 H22A 108.5 .
S2A C22 H22A 108.5 .
C21 C22 H22B 108.5 .
S2A C22 H22B 108.5 .
H22A C22 H22B 107.5 .
C22 S2A C23A 100.9(4) .
C24A C23A S2A 109.9(9) .
C24A C23A H23A 109.7 .
S2A C23A H23A 109.7 .
C24A C23A H23B 109.7 .
S2A C23A H23B 109.7 .
H23A C23A H23B 108.2 .
C23A C24A S3A 113.6(7) .
C23A C24A H24A 108.9 .
S3A C24A H24A 108.9 .
C23A C24A H24B 108.9 .
S3A C24A H24B 108.9 .
H24A C24A H24B 107.7 .
C25A S3A C24A 105.1(4) .
C26 C25A S3A 112.1(6) .
C26 C25A H25A 109.2 .
S3A C25A H25A 109.2 .
C26 C25A H25B 109.2 .
S3A C25A H25B 109.2 .
H25A C25A H25B 107.9 .
C24B C23B H23C 107.9 .
C24B C23B H23D 107.9 .
H23C C23B H23D 107.2 .
C23B C24B S3B 122(2) .
C23B C24B H24C 106.7 .
S3B C24B H24C 106.7 .
C23B C24B H24D 106.7 .
S3B C24B H24D 106.7 .
H24C C24B H24D 106.6 .
C25A C26 S4 111.3(6) .
C25A C26 H26A 109.4 .
S4 C26 H26A 109.4 .
C25A C26 H26B 109.4 .
S4 C26 H26B 109.4 .
H26A C26 H26B 108 .
C27 S4 C26 100.2(3) .
C20 C27 S4 116.3(5) 2_776
C20 C27 H27A 108.2 2_776
S4 C27 H27A 108.2 .
C20 C27 H27B 108.2 2_776
S4 C27 H27B 108.2 .
H27A C27 H27B 107.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au C11 2.046(7) .
Au C1 2.047(7) .
Au Tl 3.1483(4) .
C1 C2 1.348(9) .
C1 C6 1.410(9) .
C2 F1 1.364(8) .
C2 C3 1.410(10) .
C3 F2 1.353(8) .
C3 C4 1.364(10) .
C4 F3 1.353(8) .
C4 C5 1.379(10) .
C5 F4 1.352(8) .
C5 C6 1.385(9) .
C6 F5 1.352(8) .
C11 C12 1.371(9) .
C11 C16 1.388(9) .
C12 F6 1.377(8) .
C12 C13 1.378(10) .
C13 F7 1.332(10) .
C13 C14 1.394(11) .
C14 F8 1.364(8) .
C14 C15 1.366(12) .
C15 F9 1.345(8) .
C15 C16 1.364(10) .
C16 F10 1.356(9) .
C20 C27 1.519(11) 2_776
C20 S1 1.791(7) .
C20 H20A 0.97 .
C20 H20B 0.97 .
S1 C21 1.814(6) .
C21 C22 1.497(9) .
C21 H21A 0.97 .
C21 H21B 0.97 .
C22 S2A 1.816(6) .
C22 H22A 0.97 .
C22 H22B 0.97 .
S2A C23A 1.834(11) .
C23A C24A 1.464(14) .
C23A H23A 0.97 .
C23A H23B 0.97 .
C24A S3A 1.821(8) .
C24A H24A 0.97 .
C24A H24B 0.97 .
S3A C25A 1.778(10) .
C25A C26 1.457(10) .
C25A H25A 0.97 .
C25A H25B 0.97 .
C23B C24B 1.27(4) .
C23B H23C 0.97 .
C23B H23D 0.97 .
C24B S3B 1.805(17) .
C24B H24C 0.97 .
C24B H24D 0.97 .
C26 S4 1.834(7) .
C26 H26A 0.97 .
C26 H26B 0.97 .
S4 C27 1.803(8) .
C27 C20 1.519(11) 2_776
C27 H27A 0.97 .
C27 H27B 0.97 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160550
