#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309396.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_4309396
loop_
_publ_author_name
'Eduardo J. Fernández'
'José M. López-de-Luzuriaga'
'M. Elena Olmos'
'Javier Pérez'
'Antonio Laguna'
'M. Cristina Lagunas'
_publ_section_title
;
A Family of Au-Tl Loosely Bound Butterfly Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6012
_journal_page_last               6018
_journal_paper_doi               10.1021/ic050060b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H8 Au2 Cl20 O Tl2'
_chemical_formula_weight         1920.06
_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           SHELXL-97
_cell_angle_alpha                88.1049(6)
_cell_angle_beta                 88.2305(6)
_cell_angle_gamma                85.0893(7)
_cell_formula_units_Z            2
_cell_length_a                   10.3500(1)
_cell_length_b                   14.1622(2)
_cell_length_c                   14.7297(2)
_cell_measurement_reflns_used    9605
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      1.38
_cell_volume                     2149.11(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34919
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    15.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.102
_refine_diff_density_min         -3.413
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0786P)²+8.2685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                9130
_reflns_number_total             10215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050060bsi20050114_104443_1.cif
_cod_data_source_block           mari4
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309396
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
Au1 Au 0.61965(2) 0.476453(17) 0.402573(16) 0.01610(7) Uani 1 1 d . . .
Au2 Au 0.89548(2) 0.439071(17) 0.131034(16) 0.01648(7) Uani 1 1 d . . .
Tl1 Tl 0.89396(3) 0.53538(2) 0.317597(19) 0.02796(8) Uani 1 1 d . . .
Tl2 Tl 0.60748(3) 0.46536(2) 0.198884(18) 0.02459(8) Uani 1 1 d . . .
C1 C 0.5288(6) 0.6110(5) 0.4016(4) 0.0180(12) Uani 1 1 d DU . .
C2 C 0.4101(6) 0.6359(5) 0.3614(4) 0.0193(13) Uani 1 1 d DU . .
C3 C 0.3509(6) 0.7292(5) 0.3581(4) 0.0192(13) Uani 1 1 d DU . .
C4 C 0.4137(6) 0.8011(5) 0.3959(5) 0.0222(13) Uani 1 1 d DU . .
C5 C 0.5328(6) 0.7797(4) 0.4363(4) 0.0194(13) Uani 1 1 d DU . .
C6 C 0.5862(6) 0.6861(5) 0.4388(4) 0.0195(13) Uani 1 1 d DU . .
Cl1 Cl 0.33124(17) 0.54819(13) 0.31094(14) 0.0284(4) Uani 1 1 d D . .
Cl2 Cl 0.20287(17) 0.75493(13) 0.30842(13) 0.0283(4) Uani 1 1 d D . .
Cl3 Cl 0.34520(19) 0.91632(12) 0.38827(13) 0.0297(4) Uani 1 1 d D . .
Cl4 Cl 0.61036(19) 0.86973(13) 0.48056(13) 0.0295(4) Uani 1 1 d D . .
Cl5 Cl 0.73583(16) 0.66251(13) 0.49048(12) 0.0253(3) Uani 1 1 d D . .
C11 C 0.7050(6) 0.3394(5) 0.4050(4) 0.0186(12) Uani 1 1 d DU . .
C12 C 0.6425(6) 0.2666(5) 0.3678(4) 0.0190(13) Uani 1 1 d DU . .
C13 C 0.6914(6) 0.1720(5) 0.3702(4) 0.0226(13) Uani 1 1 d DU . .
C14 C 0.8098(6) 0.1476(5) 0.4103(5) 0.0254(14) Uani 1 1 d DU . .
C15 C 0.8751(6) 0.2164(5) 0.4494(5) 0.0220(13) Uani 1 1 d DU . .
C16 C 0.8224(6) 0.3101(5) 0.4456(4) 0.0187(12) Uani 1 1 d DU . .
Cl6 Cl 0.49213(16) 0.29382(12) 0.31859(12) 0.0241(3) Uani 1 1 d D . .
Cl7 Cl 0.6079(2) 0.08602(13) 0.32360(14) 0.0342(4) Uani 1 1 d D . .
Cl8 Cl 0.8725(2) 0.03089(13) 0.41518(15) 0.0358(4) Uani 1 1 d D . .
Cl9 Cl 1.02215(18) 0.18666(15) 0.49832(16) 0.0370(5) Uani 1 1 d D . .
Cl10 Cl 0.90510(18) 0.39557(13) 0.49761(13) 0.0290(4) Uani 1 1 d D . .
C21 C 0.8663(5) 0.5692(4) 0.0646(4) 0.0166(12) Uani 1 1 d DU . .
C22 C 0.7627(5) 0.5956(5) 0.0083(4) 0.0185(13) Uani 1 1 d DU . .
C23 C 0.7341(6) 0.6871(5) -0.0269(4) 0.0218(13) Uani 1 1 d DU . .
C24 C 0.8123(6) 0.7583(5) -0.0058(4) 0.0216(13) Uani 1 1 d DU . .
C25 C 0.9221(6) 0.7342(5) 0.0476(5) 0.0212(13) Uani 1 1 d DU . .
C26 C 0.9460(6) 0.6424(5) 0.0812(4) 0.0172(12) Uani 1 1 d DU . .
Cl11 Cl 0.66212(17) 0.50891(15) -0.02094(12) 0.0291(4) Uani 1 1 d D . .
Cl12 Cl 0.60289(18) 0.71560(16) -0.09469(13) 0.0356(5) Uani 1 1 d D . .
Cl13 Cl 0.7717(2) 0.87399(14) -0.03863(13) 0.0337(4) Uani 1 1 d D . .
Cl14 Cl 1.02199(18) 0.82111(13) 0.06981(13) 0.0302(4) Uani 1 1 d D . .
Cl15 Cl 1.08050(16) 0.61679(13) 0.14724(13) 0.0269(4) Uani 1 1 d D . .
C31 C 0.9379(5) 0.3042(5) 0.1856(4) 0.0180(12) Uani 1 1 d DU . .
C32 C 0.8715(6) 0.2294(5) 0.1589(4) 0.0204(13) Uani 1 1 d DU . .
C33 C 0.9150(6) 0.1340(5) 0.1726(4) 0.0192(13) Uani 1 1 d DU . .
C34 C 1.0303(6) 0.1118(5) 0.2176(4) 0.0205(13) Uani 1 1 d DU . .
C35 C 1.0988(6) 0.1841(5) 0.2487(5) 0.0212(13) Uani 1 1 d DU . .
C36 C 1.0520(6) 0.2774(5) 0.2324(5) 0.0205(13) Uani 1 1 d DU . .
Cl16 Cl 0.72293(16) 0.25458(13) 0.10658(13) 0.0269(4) Uani 1 1 d D . .
Cl17 Cl 0.83472(18) 0.04537(13) 0.12802(14) 0.0302(4) Uani 1 1 d D . .
Cl18 Cl 1.09210(18) -0.00490(13) 0.22941(14) 0.0296(4) Uani 1 1 d D . .
Cl19 Cl 1.24199(18) 0.15575(14) 0.30330(14) 0.0322(4) Uani 1 1 d D . .
Cl20 Cl 1.14303(18) 0.36609(13) 0.26964(14) 0.0307(4) Uani 1 1 d D . .
O O 0.7168(5) 0.6569(4) 0.2323(4) 0.0290(11) Uani 1 1 d U . .
C41 C 0.7046(7) 0.7443(5) 0.2287(5) 0.0240(14) Uani 1 1 d U . .
C42 C 0.8034(8) 0.8015(6) 0.2693(6) 0.0339(17) Uani 1 1 d U . .
H42A H 0.7634 0.8377 0.3182 0.051 Uiso 1 1 calc R . .
H42B H 0.8362 0.8438 0.2235 0.051 Uiso 1 1 calc R . .
H42C H 0.8736 0.7596 0.2922 0.051 Uiso 1 1 calc R . .
C51 C 0.5911(7) 0.7941(5) 0.1838(5) 0.0239(14) Uani 1 1 d DU . .
C52 C 0.4963(7) 0.7422(6) 0.1491(5) 0.0289(15) Uani 1 1 d DU . .
H52 H 0.5054 0.6764 0.1544 0.035 Uiso 1 1 calc R . .
C53 C 0.3896(8) 0.7864(7) 0.1072(5) 0.0359(17) Uani 1 1 d DU . .
H53 H 0.3272 0.7506 0.0847 0.043 Uiso 1 1 calc R . .
C54 C 0.3752(9) 0.8840(6) 0.0986(7) 0.044(2) Uani 1 1 d DU . .
H54 H 0.3031 0.9141 0.0703 0.053 Uiso 1 1 calc R . .
C55 C 0.4673(9) 0.9365(6) 0.1319(7) 0.048(2) Uani 1 1 d DU . .
H55 H 0.4576 1.0022 0.1252 0.057 Uiso 1 1 calc R . .
C56 C 0.5747(8) 0.8932(6) 0.1755(6) 0.0366(18) Uani 1 1 d DU . .
H56 H 0.6355 0.9298 0.1989 0.044 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Au Au -2.0133 8.8022 '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
_geom_angle_publ_flag
C1 Au1 C11 178.0(2) . . ?
C1 Au1 Tl2 92.29(16) . . ?
C11 Au1 Tl2 88.09(16) . . ?
C1 Au1 Tl1 96.13(16) . . ?
C11 Au1 Tl1 85.82(16) . . ?
Tl2 Au1 Tl1 72.784(9) . . ?
C21 Au2 C31 173.7(2) . . ?
C21 Au2 Tl1 90.96(17) . . ?
C31 Au2 Tl1 94.04(17) . . ?
C21 Au2 Tl2 87.68(16) . . ?
C31 Au2 Tl2 97.42(16) . . ?
Tl1 Au2 Tl2 73.293(9) . . ?
O Tl1 Au2 80.79(12) . . ?
O Tl1 Au1 76.44(11) . . ?
Au2 Tl1 Au1 100.066(10) . . ?
O Tl1 Tl2 54.80(13) . . ?
Au2 Tl1 Tl2 53.393(7) . . ?
Au1 Tl1 Tl2 50.939(7) . . ?
Au1 Tl2 Au2 104.918(10) . . ?
Au1 Tl2 Tl1 56.276(8) . . ?
Au2 Tl2 Tl1 53.314(8) . . ?
C2 C1 C6 114.9(6) . . ?
C2 C1 Au1 123.7(5) . . ?
C6 C1 Au1 121.3(4) . . ?
C1 C2 C3 123.3(6) . . ?
C1 C2 Cl1 118.8(5) . . ?
C3 C2 Cl1 117.9(5) . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 Cl2 120.1(5) . . ?
C2 C3 Cl2 121.0(5) . . ?
C5 C4 C3 119.7(6) . . ?
C5 C4 Cl3 120.8(5) . . ?
C3 C4 Cl3 119.4(5) . . ?
C6 C5 C4 118.9(6) . . ?
C6 C5 Cl4 122.0(5) . . ?
C4 C5 Cl4 119.1(5) . . ?
C5 C6 C1 124.1(6) . . ?
C5 C6 Cl5 117.4(5) . . ?
C1 C6 Cl5 118.5(5) . . ?
C16 C11 C12 114.7(6) . . ?
C16 C11 Au1 124.9(5) . . ?
C12 C11 Au1 120.4(4) . . ?
C13 C12 C11 123.7(6) . . ?
C13 C12 Cl6 117.4(5) . . ?
C11 C12 Cl6 118.9(5) . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 Cl7 120.2(5) . . ?
C12 C13 Cl7 120.9(5) . . ?
C15 C14 C13 120.1(7) . . ?
C15 C14 Cl8 119.9(5) . . ?
C13 C14 Cl8 120.0(5) . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 Cl9 120.1(5) . . ?
C16 C15 Cl9 120.7(5) . . ?
C15 C16 C11 123.6(6) . . ?
C15 C16 Cl10 118.3(5) . . ?
C11 C16 Cl10 118.1(5) . . ?
C22 C21 C26 114.8(6) . . ?
C22 C21 Au2 124.4(4) . . ?
C26 C21 Au2 120.6(4) . . ?
C23 C22 C21 124.0(6) . . ?
C23 C22 Cl11 117.4(5) . . ?
C21 C22 Cl11 118.5(5) . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 Cl12 121.8(5) . . ?
C24 C23 Cl12 118.8(5) . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 Cl13 120.8(5) . . ?
C25 C24 Cl13 120.4(5) . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 Cl14 121.6(5) . . ?
C24 C25 Cl14 118.7(5) . . ?
C25 C26 C21 123.3(6) . . ?
C25 C26 Cl15 117.9(5) . . ?
C21 C26 Cl15 118.8(5) . . ?
C32 C31 C36 114.8(6) . . ?
C32 C31 Au2 120.5(4) . . ?
C36 C31 Au2 122.9(5) . . ?
C31 C32 C33 124.0(6) . . ?
C31 C32 Cl16 118.6(5) . . ?
C33 C32 Cl16 117.4(5) . . ?
C34 C33 C32 118.6(6) . . ?
C34 C33 Cl17 120.1(5) . . ?
C32 C33 Cl17 121.1(5) . . ?
C33 C34 C35 119.9(6) . . ?
C33 C34 Cl18 119.8(5) . . ?
C35 C34 Cl18 120.2(5) . . ?
C36 C35 C34 119.0(6) . . ?
C36 C35 Cl19 121.5(5) . . ?
C34 C35 Cl19 119.4(5) . . ?
C35 C36 C31 123.6(6) . . ?
C35 C36 Cl20 117.7(5) . . ?
C31 C36 Cl20 118.6(5) . . ?
C41 O Tl1 130.4(5) . . ?
O C41 C51 119.6(7) . . ?
O C41 C42 121.2(7) . . ?
C51 C41 C42 119.3(7) . . ?
C52 C51 C56 118.2(7) . . ?
C52 C51 C41 119.9(6) . . ?
C56 C51 C41 121.8(7) . . ?
C53 C52 C51 121.3(7) . . ?
C52 C53 C54 119.9(8) . . ?
C55 C54 C53 119.8(8) . . ?
C54 C55 C56 121.1(8) . . ?
C55 C56 C51 119.6(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.052(6) . ?
Au1 C11 2.062(7) . ?
Au1 Tl2 3.0167(4) . ?
Au1 Tl1 3.2313(4) . ?
Au2 C21 2.062(6) . ?
Au2 C31 2.065(7) . ?
Au2 Tl1 3.1071(4) . ?
Au2 Tl2 3.1102(3) . ?
Tl1 O 2.713(5) . ?
Tl1 Tl2 3.7110(4) . ?
C1 C2 1.393(8) . ?
C1 C6 1.397(9) . ?
C2 C3 1.407(8) . ?
C2 Cl1 1.743(7) . ?
C3 C4 1.394(9) . ?
C3 Cl2 1.724(6) . ?
C4 C5 1.391(8) . ?
C4 Cl3 1.724(7) . ?
C5 C6 1.391(8) . ?
C5 Cl4 1.720(7) . ?
C6 Cl5 1.748(6) . ?
C11 C16 1.397(8) . ?
C11 C12 1.398(9) . ?
C12 C13 1.392(9) . ?
C12 Cl6 1.745(6) . ?
C13 C14 1.389(9) . ?
C13 Cl7 1.724(7) . ?
C14 C15 1.383(9) . ?
C14 Cl8 1.724(7) . ?
C15 C16 1.390(9) . ?
C15 Cl9 1.718(7) . ?
C16 Cl10 1.750(6) . ?
C21 C22 1.394(8) . ?
C21 C26 1.410(8) . ?
C22 C23 1.391(9) . ?
C22 Cl11 1.748(7) . ?
C23 C24 1.395(9) . ?
C23 Cl12 1.723(6) . ?
C24 C25 1.413(8) . ?
C24 Cl13 1.714(7) . ?
C25 C26 1.381(9) . ?
C25 Cl14 1.720(7) . ?
C26 Cl15 1.729(6) . ?
C31 C32 1.385(8) . ?
C31 C36 1.403(8) . ?
C32 C33 1.397(9) . ?
C32 Cl16 1.745(6) . ?
C33 C34 1.390(8) . ?
C33 Cl17 1.722(7) . ?
C34 C35 1.392(9) . ?
C34 Cl18 1.726(7) . ?
C35 C36 1.384(9) . ?
C35 Cl19 1.718(6) . ?
C36 Cl20 1.746(7) . ?
O C41 1.233(10) . ?
C41 C51 1.480(10) . ?
C41 C42 1.508(11) . ?
C51 C52 1.394(10) . ?
C51 C56 1.401(9) . ?
C52 C53 1.375(10) . ?
C53 C54 1.379(11) . ?
C54 C55 1.369(12) . ?
C55 C56 1.388(11) . ?
