#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:50:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179939 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023436.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_7023436
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_formula_moiety         'C20 H16 Au Cl10 S4 Tl'
_chemical_formula_sum            'C20 H16 Au Cl10 S4 Tl'
_chemical_formula_weight         1140.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                66.786(8)
_cell_angle_beta                 78.615(8)
_cell_angle_gamma                66.326(9)
_cell_formula_units_Z            2
_cell_length_a                   10.6829(11)
_cell_length_b                   11.9086(10)
_cell_length_c                   14.4564(12)
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      3.067
_cell_volume                     1546.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1592
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8439
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    11.091
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'luminescent green'
_exptl_crystal_density_diffrn    2.449
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.1401
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.98
_refine_diff_density_min         -1.57
_refine_diff_density_rms         0.16
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5438
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      1.17
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.059P)²+7.709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.122
_refine_ls_wR_factor_ref         0.136
_reflns_number_gt                4340
_reflns_number_total             5438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51334c.txt
_cod_data_source_block           aus8tl
_cod_original_cell_volume        1546.3(2)
_cod_database_code               7023436
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
Tl1 Tl 0.17467(8) 0.30635(6) 0.09796(5) 0.0841(3) Uani 1 1 d U . .
Au1 Au 0.34272(5) 0.09977(5) 0.02088(3) 0.0471(2) Uani 1 1 d U . .
C20 C 0.3847(11) -0.0039(11) 0.1703(9) 0.045(2) Uani 1 1 d U . .
C21 C 0.3220(12) -0.0917(12) 0.2300(9) 0.047(2) Uani 1 1 d U . .
C22 C 0.3429(13) -0.1620(12) 0.3322(9) 0.051(2) Uani 1 1 d U . .
C23 C 0.4322(13) -0.1436(12) 0.3781(9) 0.052(2) Uani 1 1 d U . .
C24 C 0.5005(13) -0.0584(12) 0.3214(9) 0.051(2) Uani 1 1 d U . .
C25 C 0.4750(12) 0.0079(12) 0.2201(9) 0.050(2) Uani 1 1 d U . .
Cl21 Cl 0.2024(3) -0.1090(3) 0.1757(3) 0.0623(9) Uani 1 1 d U . .
Cl22 Cl 0.2582(4) -0.2660(4) 0.4022(3) 0.0777(11) Uani 1 1 d U . .
Cl23 Cl 0.4595(5) -0.2274(4) 0.5045(3) 0.0865(12) Uani 1 1 d U . .
Cl24 Cl 0.6129(4) -0.0384(4) 0.3785(3) 0.0789(11) Uani 1 1 d U . .
Cl25 Cl 0.5559(4) 0.1196(4) 0.1502(3) 0.0686(9) Uani 1 1 d U . .
C30 C 0.2869(13) 0.2115(12) -0.1243(9) 0.051(2) Uani 1 1 d U . .
C31 C 0.3400(13) 0.3068(12) -0.1865(9) 0.051(2) Uani 1 1 d U . .
C32 C 0.3064(13) 0.3804(12) -0.2858(9) 0.053(2) Uani 1 1 d U . .
C33 C 0.2129(13) 0.3645(13) -0.3275(9) 0.056(3) Uani 1 1 d U . .
C34 C 0.1520(13) 0.2738(13) -0.2665(9) 0.054(2) Uani 1 1 d U . .
C35 C 0.1901(12) 0.1992(12) -0.1695(9) 0.051(2) Uani 1 1 d U . .
Cl31 Cl 0.4560(4) 0.3335(3) -0.1365(3) 0.0647(9) Uani 1 1 d U . .
Cl32 Cl 0.3875(4) 0.4882(4) -0.3619(3) 0.0715(10) Uani 1 1 d U . .
Cl33 Cl 0.1651(4) 0.4592(4) -0.4497(3) 0.0790(11) Uani 1 1 d U . .
Cl34 Cl 0.0300(4) 0.2564(4) -0.3184(3) 0.0784(11) Uani 1 1 d U . .
Cl35 Cl 0.1095(4) 0.0888(4) -0.0969(3) 0.0717(10) Uani 1 1 d U . .
S1 S -0.1563(7) 0.3770(6) 0.0807(6) 0.139(2) Uani 1 1 d DU . .
C2 C -0.227(2) 0.3022(18) 0.2035(12) 0.139(5) Uani 1 1 d DU . .
H2A H -0.2408 0.3554 0.2437 0.166 Uiso 1 1 calc R . .
H2B H -0.3163 0.3059 0.1946 0.166 Uiso 1 1 calc R . .
C3 C -0.1454(14) 0.1631(18) 0.2629(17) 0.128(5) Uani 1 1 d DU . .
H3A H -0.1380 0.1084 0.2255 0.154 Uiso 1 1 calc R . .
H3B H -0.1962 0.1356 0.3257 0.154 Uiso 1 1 calc R . .
S4 S 0.0261(6) 0.1319(6) 0.2923(5) 0.1150(17) Uani 1 1 d DU . .
C5 C -0.013(2) 0.230(2) 0.3709(16) 0.133(4) Uani 1 1 d DU . .
H5A H -0.0519 0.3225 0.3312 0.160 Uiso 1 1 calc R . .
H5B H -0.0788 0.2082 0.4250 0.160 Uiso 1 1 calc R . .
C6 C 0.1194(17) 0.201(2) 0.4137(13) 0.143(5) Uani 1 1 d DU A .
H6A H 0.1558 0.1077 0.4523 0.172 Uiso 1 1 calc R . .
H6B H 0.0986 0.2467 0.4604 0.172 Uiso 1 1 calc R . .
S7 S 0.2529(7) 0.2428(8) 0.3243(5) 0.144(2) Uani 1 1 d DU . .
C8 C 0.235(6) 0.402(3) 0.321(4) 0.135(5) Uiso 0.47(2) 1 d PDU A 1
H8A H 0.1374 0.4500 0.3239 0.162 Uiso 0.47(2) 1 calc PR A 1
H8B H 0.2678 0.3861 0.3849 0.162 Uiso 0.47(2) 1 calc PR A 1
C8' C 0.177(4) 0.4181(15) 0.296(4) 0.138(5) Uiso 0.53(2) 1 d PDU A 2
H8'A H 0.1125 0.4639 0.2425 0.166 Uiso 0.53(2) 1 calc PR A 2
H8'B H 0.1386 0.4435 0.3543 0.166 Uiso 0.53(2) 1 calc PR A 2
C9 C 0.295(6) 0.499(5) 0.242(2) 0.136(5) Uiso 0.47(2) 1 d PDU A 1
H9A H 0.3722 0.4967 0.2701 0.163 Uiso 0.47(2) 1 calc PR A 1
H9B H 0.2265 0.5868 0.2288 0.163 Uiso 0.47(2) 1 calc PR A 1
C9' C 0.321(4) 0.422(5) 0.2610(11) 0.138(5) Uiso 0.53(2) 1 d PDU A 2
H9'A H 0.3882 0.3355 0.2926 0.165 Uiso 0.53(2) 1 calc PR A 2
H9'B H 0.3347 0.4826 0.2835 0.165 Uiso 0.53(2) 1 calc PR A 2
S10 S 0.3514(6) 0.4701(6) 0.1240(5) 0.1098(16) Uani 1 1 d DU . .
C11 C 0.297(4) 0.638(2) 0.035(3) 0.116(5) Uiso 0.47(2) 1 d PDU A 1
H11A H 0.3138 0.6901 0.0650 0.139 Uiso 0.47(2) 1 calc PR A 1
H11B H 0.3585 0.6382 -0.0242 0.139 Uiso 0.47(2) 1 calc PR A 1
C11' C 0.207(3) 0.624(2) 0.097(2) 0.117(5) Uiso 0.53(2) 1 d PDU A 2
H11C H 0.1211 0.6101 0.1155 0.140 Uiso 0.53(2) 1 calc PR A 2
H11D H 0.2119 0.6765 0.1329 0.140 Uiso 0.53(2) 1 calc PR A 2
C12 C 0.152(4) 0.712(4) -0.003(3) 0.121(7) Uiso 0.47(2) 1 d PDU . 1
H12A H 0.1371 0.8038 -0.0423 0.146 Uiso 0.47(2) 1 calc PR A 1
H12B H 0.0834 0.7059 0.0516 0.146 Uiso 0.47(2) 1 calc PR A 1
C12' C 0.226(5) 0.688(4) -0.016(2) 0.121(7) Uiso 0.53(2) 1 d PDU . 2
H12C H 0.3220 0.6712 -0.0348 0.146 Uiso 0.53(2) 1 calc PR A 2
H12D H 0.1784 0.7823 -0.0355 0.146 Uiso 0.53(2) 1 calc PR A 2
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 0.0000 0.0000 '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'
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
_geom_angle_site_symmetry_3
Au1 Tl1 S7 111.99(13) . .
Au1 Tl1 S4 97.59(10) . .
Au1 Tl1 S1 111.23(13) . .
Au1 Tl1 S1 111.89(13) . 2_565
Au1 Tl1 S10 112.96(10) . .
S1 Tl1 S1 91.58(17) . 2_565
S1 Tl1 S10 133.34(16) . .
S4 Tl1 S1 64.04(16) . .
S4 Tl1 S1 147.43(15) . 2_565
S7 Tl1 S1 112.90(19) . .
S7 Tl1 S1 115.71(19) . 2_565
S7 Tl1 S4 61.56(19) . .
S7 Tl1 S10 62.25(18) . .
S4 Tl1 S10 122.65(15) . .
S10 Tl1 S1 58.46(16) . 2_565
C30 Au1 C20 175.6(5) . .
C30 Au1 Tl1 93.7(3) . .
C20 Au1 Tl1 82.4(3) . .
C30 Au1 Au1 100.1(3) . 2_655
C20 Au1 Au1 84.2(3) . 2_655
Tl1 Au1 Au1 147.89(3) . 2_655
C21 C20 C25 114.4(11) . .
C21 C20 Au1 121.4(9) . .
C25 C20 Au1 124.2(8) . .
C20 C21 C22 124.3(11) . .
C20 C21 Cl21 117.9(9) . .
C22 C21 Cl21 117.8(9) . .
C23 C22 C21 118.5(11) . .
C23 C22 Cl22 119.8(9) . .
C21 C22 Cl22 121.7(9) . .
C22 C23 C24 119.9(11) . .
C22 C23 Cl23 120.0(10) . .
C24 C23 Cl23 120.1(9) . .
C25 C24 C23 118.4(11) . .
C25 C24 Cl24 122.1(10) . .
C23 C24 Cl24 119.5(9) . .
C24 C25 C20 124.5(11) . .
C24 C25 Cl25 118.3(9) . .
C20 C25 Cl25 117.1(9) . .
C31 C30 C35 114.1(11) . .
C31 C30 Au1 123.1(9) . .
C35 C30 Au1 122.8(9) . .
C32 C31 C30 123.7(12) . .
C32 C31 Cl31 118.5(9) . .
C30 C31 Cl31 117.7(9) . .
C33 C32 C31 120.3(11) . .
C33 C32 Cl32 118.6(10) . .
C31 C32 Cl32 121.0(10) . .
C32 C33 C34 118.1(11) . .
C32 C33 Cl33 121.0(10) . .
C34 C33 Cl33 120.8(10) . .
C35 C34 C33 120.5(11) . .
C35 C34 Cl34 121.4(9) . .
C33 C34 Cl34 118.1(10) . .
C34 C35 C30 123.1(11) . .
C34 C35 Cl35 118.3(9) . .
C30 C35 Cl35 118.5(9) . .
C2 S1 C12 107(2) . 2_565
C2 S1 C12' 94.3(14) . 2_565
C3 C2 S1 117.4(15) . .
C3 C2 H2A 108.0 . .
S1 C2 H2A 108.0 . .
C3 C2 H2B 108.0 . .
S1 C2 H2B 108.0 . .
H2A C2 H2B 107.2 . .
C2 C3 S4 116.2(15) . .
C2 C3 H3A 108.2 . .
S4 C3 H3A 108.2 . .
C2 C3 H3B 108.2 . .
S4 C3 H3B 108.2 . .
H3A C3 H3B 107.4 . .
C5 S4 C3 100.6(10) . .
C6 C5 S4 107.3(14) . .
C6 C5 H5A 110.3 . .
S4 C5 H5A 110.3 . .
C6 C5 H5B 110.3 . .
S4 C5 H5B 110.3 . .
H5A C5 H5B 108.5 . .
C5 C6 S7 116.9(15) . .
C5 C6 H6A 108.1 . .
S7 C6 H6A 108.1 . .
C5 C6 H6B 108.1 . .
S7 C6 H6B 108.1 . .
H6A C6 H6B 107.3 . .
C8' S7 C6 97.0(16) . .
C8 S7 C6 105.0(18) . .
C9 C8 S7 128(3) . .
C9 C8 H8A 105.3 . .
S7 C8 H8A 105.3 . .
C9 C8 H8B 105.3 . .
S7 C8 H8B 105.3 . .
H8A C8 H8B 106.0 . .
C9' C8' S7 87(2) . .
C9' C8' H8'A 114.2 . .
S7 C8' H8'A 114.1 . .
C9' C8' H8'B 114.2 . .
S7 C8' H8'B 114.2 . .
H8'A C8' H8'B 111.3 . .
C8 C9 S10 114(3) . .
C8 C9 H9A 108.6 . .
S10 C9 H9A 108.6 . .
C8 C9 H9B 108.7 . .
S10 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C8' C9' S10 113(3) . .
C8' C9' H9'A 109.0 . .
S10 C9' H9'A 109.0 . .
C8' C9' H9'B 109.0 . .
S10 C9' H9'B 109.0 . .
H9'A C9' H9'B 107.8 . .
C9 S10 C11 100(2) . .
C11' S10 C9' 94.6(19) . .
C11 S10 C9' 125(2) . .
C12 C11 S10 123(3) . .
C12 C11 H11A 106.6 . .
S10 C11 H11A 106.6 . .
C12 C11 H11B 106.6 . .
S10 C11 H11B 106.6 . .
H11A C11 H11B 106.6 . .
C12' C11' S10 102(3) . .
C12' C11' H11C 111.3 . .
S10 C11' H11C 111.3 . .
C12' C11' H11D 111.3 . .
S10 C11' H11D 111.3 . .
H11C C11' H11D 109.2 . .
C11 C12 S1 100(3) . 2_565
C11 C12 H12A 111.9 . .
S1 C12 H12A 111.9 2_565 .
C11 C12 H12B 111.9 . .
S1 C12 H12B 111.9 2_565 .
H12A C12 H12B 109.6 . .
C11' C12' S1 110(2) . 2_565
C11' C12' H12C 109.7 . .
S1 C12' H12C 109.7 2_565 .
C11' C12' H12D 109.7 . .
S1 C12' H12D 109.7 2_565 .
H12C C12' H12D 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 Au1 2.8881(8) .
Tl1 S1 3.327(7) .
Tl1 S4 3.319(6) .
Tl1 S7 3.256(7) .
Tl1 S10 3.366(6) .
Tl1 S1 3.587(7) 2_565
Au1 C30 2.046(12) .
Au1 C20 2.056(11) .
Au1 Au1 3.3497(11) 2_655
C20 C21 1.381(15) .
C20 C25 1.391(16) .
C21 C22 1.392(16) .
C21 Cl21 1.740(12) .
C22 C23 1.389(17) .
C22 Cl22 1.711(12) .
C23 C24 1.392(17) .
C23 Cl23 1.721(12) .
C24 C25 1.384(17) .
C24 Cl24 1.720(12) .
C25 Cl25 1.748(12) .
C30 C31 1.389(16) .
C30 C35 1.408(17) .
C31 C32 1.385(17) .
C31 Cl31 1.734(13) .
C32 C33 1.370(17) .
C32 Cl32 1.736(12) .
C33 C34 1.398(17) .
C33 Cl33 1.726(13) .
C34 C35 1.369(17) .
C34 Cl34 1.741(12) .
C35 Cl35 1.742(12) .
S1 C2 1.810(11) .
S1 C12 1.810(11) 2_565
S1 C12' 1.828(11) 2_565
C2 C3 1.502(11) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 S4 1.820(10) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
S4 C5 1.818(10) .
C5 C6 1.512(11) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 S7 1.814(11) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
S7 C8' 1.811(11) .
S7 C8 1.812(11) .
C8 C9 1.521(12) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8' C9' 1.538(12) .
C8' H8'A 0.9700 .
C8' H8'B 0.9700 .
C9 S10 1.818(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9' S10 1.832(11) .
C9' H9'A 0.9700 .
C9' H9'B 0.9700 .
S10 C11' 1.814(11) .
S10 C11 1.824(11) .
C11 C12 1.525(12) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11' C12' 1.520(12) .
C11' H11C 0.9700 .
C11' H11D 0.9700 .
C12 S1 1.810(11) 2_565
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12' S1 1.828(11) 2_565
C12' H12C 0.9700 .
C12' H12D 0.9700 .
