#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311136.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_4311136
loop_
_publ_author_name
'Eduardo J. Fernández'
'José M. López-de-Luzuriaga'
'Miguel Monge'
'Manuel Montiel'
'M. Elena Olmos'
'Javier Pérez'
'Antonio Laguna'
'Fernando Mendizabal'
'Ahmed A. Mohamed'
'John P. Fackler'
_publ_section_title
;
 A Detailed Study of the Vapochromic Behavior of {Tl[Au(C6Cl5)2]}n
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3573
_journal_page_last               3581
_journal_paper_doi               10.1021/ic0499446
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C28 H8 Au2 Cl20 O Tl2'
_chemical_formula_weight         1872.02
_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   riding
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.7187(7)
_cell_angle_beta                 92.5886(6)
_cell_angle_gamma                98.5911(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9296(1)
_cell_length_b                   11.2457(1)
_cell_length_c                   21.2465(3)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.85
_cell_volume                     2090.87(4)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski and Minor,1997)'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski and 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      173(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       'φ & ω-scan'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30489
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    15.986
_exptl_absorpt_correction_T_max  0.3612
_exptl_absorpt_correction_T_min  0.1423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.819
_refine_diff_density_min         -2.895
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9932
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+10.6454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                8607
_reflns_number_total             9932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499446si20040114_095016_3.cif
_cod_data_source_block           1+THF
_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               4311136
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 0.52265(2) 1.39610(2) 0.265288(10) 0.01690(7) Uani 1 1 d . . .
Au2 Au 0.65663(2) 0.89360(2) 0.282365(11) 0.01705(7) Uani 1 1 d . . .
Tl1 Tl 0.68778(3) 0.63965(2) 0.300826(13) 0.02410(7) Uani 1 1 d . . .
Tl2 Tl 0.63708(3) 1.14867(2) 0.254134(12) 0.02427(7) Uani 1 1 d . . .
C1 C 0.5384(6) 1.3870(5) 0.1682(3) 0.0184(12) Uani 1 1 d DU . .
C2 C 0.4110(7) 1.3614(5) 0.1258(3) 0.0235(13) Uani 1 1 d DU . .
C3 C 0.4211(7) 1.3478(5) 0.0602(3) 0.0238(13) Uani 1 1 d DU . .
C4 C 0.5631(7) 1.3605(6) 0.0349(3) 0.0245(13) Uani 1 1 d DU . .
C5 C 0.6935(7) 1.3884(6) 0.0757(3) 0.0231(13) Uani 1 1 d DU . .
C6 C 0.6777(6) 1.3993(6) 0.1410(3) 0.0195(12) Uani 1 1 d DU . .
Cl2 Cl 0.23272(18) 1.34905(19) 0.15585(8) 0.0359(4) Uani 1 1 d D . .
Cl3 Cl 0.2598(2) 1.31260(19) 0.00973(8) 0.0383(4) Uani 1 1 d D . .
Cl4 Cl 0.5780(2) 1.34098(19) -0.04612(8) 0.0364(4) Uani 1 1 d D . .
Cl5 Cl 0.87022(19) 1.40943(17) 0.04522(8) 0.0317(4) Uani 1 1 d D . .
Cl6 Cl 0.84348(17) 1.42598(16) 0.19104(8) 0.0280(3) Uani 1 1 d D . .
C11 C 0.5104(6) 1.3929(5) 0.3615(3) 0.0192(12) Uani 1 1 d DU . .
C12 C 0.6329(7) 1.3741(4) 0.4004(3) 0.0208(12) Uani 1 1 d DU . .
C13 C 0.6204(7) 1.3461(5) 0.4625(3) 0.0234(13) Uani 1 1 d DU . .
C14 C 0.4796(7) 1.3355(6) 0.4877(3) 0.0270(14) Uani 1 1 d DU . .
C15 C 0.3538(7) 1.3602(6) 0.4519(3) 0.0245(13) Uani 1 1 d DU . .
C16 C 0.3728(7) 1.3888(5) 0.3908(3) 0.0221(12) Uani 1 1 d DU . .
Cl12 Cl 0.81272(18) 1.38715(16) 0.37045(8) 0.0289(3) Uani 1 1 d D . .
Cl13 Cl 0.7758(2) 1.31835(18) 0.50619(9) 0.0388(4) Uani 1 1 d D . .
Cl14 Cl 0.4584(3) 1.28652(18) 0.56087(8) 0.0428(5) Uani 1 1 d D . .
Cl15 Cl 0.1793(2) 1.35088(18) 0.48418(10) 0.0411(5) Uani 1 1 d D . .
Cl16 Cl 0.21854(19) 1.42608(16) 0.34834(9) 0.0315(4) Uani 1 1 d D . .
C21 C 0.8679(7) 0.9146(5) 0.2464(3) 0.0188(12) Uani 1 1 d DU . .
C22 C 0.9861(6) 1.0050(5) 0.2720(3) 0.0200(12) Uani 1 1 d DU . .
C23 C 1.1278(6) 1.0217(5) 0.2467(3) 0.0205(12) Uani 1 1 d DU . .
C24 C 1.1559(7) 0.9453(5) 0.1935(3) 0.0220(13) Uani 1 1 d DU . .
C25 C 1.0417(6) 0.8519(5) 0.1668(3) 0.0197(12) Uani 1 1 d DU . .
C26 C 0.9010(6) 0.8396(5) 0.1933(3) 0.0176(11) Uani 1 1 d DU . .
Cl22 Cl 0.95606(18) 1.10358(15) 0.33777(8) 0.0286(4) Uani 1 1 d D . .
Cl23 Cl 1.26721(17) 1.13870(15) 0.27934(9) 0.0293(4) Uani 1 1 d D . .
Cl24 Cl 1.32815(19) 0.96628(18) 0.15969(9) 0.0340(4) Uani 1 1 d D . .
Cl25 Cl 1.0753(2) 0.75619(17) 0.10134(8) 0.0338(4) Uani 1 1 d D . .
Cl26 Cl 0.75976(18) 0.72437(15) 0.15779(8) 0.0277(3) Uani 1 1 d D . .
C31 C 0.4452(6) 0.8694(5) 0.3183(3) 0.0166(11) Uani 1 1 d DU . .
C32 C 0.3303(6) 0.7760(5) 0.2926(3) 0.0182(12) Uani 1 1 d DU . .
C33 C 0.1876(6) 0.7565(5) 0.3169(3) 0.0202(12) Uani 1 1 d DU . .
C34 C 0.1554(7) 0.8334(5) 0.3692(3) 0.0214(12) Uani 1 1 d DU . .
C35 C 0.2677(7) 0.9282(6) 0.3965(3) 0.0213(12) Uani 1 1 d DU . .
C36 C 0.4082(6) 0.9434(5) 0.3701(3) 0.0192(12) Uani 1 1 d DU . .
Cl32 Cl 0.36416(17) 0.67788(15) 0.22675(8) 0.0274(3) Uani 1 1 d D . .
Cl33 Cl 0.05158(17) 0.63920(14) 0.28230(9) 0.0283(4) Uani 1 1 d D . .
Cl34 Cl -0.01787(18) 0.80979(17) 0.40172(8) 0.0303(4) Uani 1 1 d D . .
Cl35 Cl 0.2278(2) 1.02368(17) 0.46074(8) 0.0345(4) Uani 1 1 d D . .
Cl36 Cl 0.54488(18) 1.06178(15) 0.40522(8) 0.0301(4) Uani 1 1 d D . .
O O 0.7158(7) 1.0990(6) 0.1339(3) 0.0498(15) Uani 1 1 d U . .
C41 C 0.6383(11) 1.0355(10) 0.0771(5) 0.056(2) Uani 1 1 d U . .
H41A H 0.5468 1.0712 0.0667 0.067 Uiso 1 1 calc R . .
H41B H 0.6064 0.9493 0.0823 0.067 Uiso 1 1 calc R . .
C42 C 0.7455(10) 1.0462(8) 0.0253(4) 0.0434(19) Uani 1 1 d U . .
H42A H 0.7369 1.1188 0.0039 0.052 Uiso 1 1 calc R . .
H42B H 0.7268 0.9733 -0.0067 0.052 Uiso 1 1 calc R . .
C43 C 0.8980(10) 1.0573(9) 0.0604(4) 0.048(2) Uani 1 1 d U . .
H43A H 0.9253 0.9765 0.0651 0.057 Uiso 1 1 calc R . .
H43B H 0.9782 1.1036 0.0383 0.057 Uiso 1 1 calc R . .
C44 C 0.8758(9) 1.1243(8) 0.1236(4) 0.0406(18) Uani 1 1 d U . .
H44A H 0.9365 1.0966 0.1575 0.049 Uiso 1 1 calc R . .
H44B H 0.9080 1.2124 0.1236 0.049 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'
Tl Tl -2.8358 9.6688 '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'
O O 0.0106 0.0060 '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
C11 Au1 C1 176.0(2) . . ?
C11 Au1 Tl1 84.70(15) . 1_565 ?
C1 Au1 Tl1 98.25(15) . 1_565 ?
C11 Au1 Tl2 89.72(15) . . ?
C1 Au1 Tl2 86.30(15) . . ?
Tl1 Au1 Tl2 130.142(10) 1_565 . ?
C21 Au2 C31 179.0(2) . . ?
C21 Au2 Tl1 89.46(15) . . ?
C31 Au2 Tl1 89.54(14) . . ?
C21 Au2 Tl2 87.06(15) . . ?
C31 Au2 Tl2 93.94(14) . . ?
Tl1 Au2 Tl2 175.570(11) . . ?
Au1 Tl1 Au2 138.712(11) 1_545 . ?
O Tl2 Au2 92.16(14) . . ?
O Tl2 Au1 107.69(14) . . ?
Au2 Tl2 Au1 157.060(11) . . ?
C6 C1 C2 115.7(6) . . ?
C6 C1 Au1 121.9(4) . . ?
C2 C1 Au1 122.3(4) . . ?
C3 C2 C1 122.6(6) . . ?
C3 C2 Cl2 118.7(5) . . ?
C1 C2 Cl2 118.7(5) . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 Cl3 120.8(5) . . ?
C4 C3 Cl3 119.4(5) . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 Cl4 120.1(5) . . ?
C3 C4 Cl4 120.5(5) . . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 Cl5 121.3(5) . . ?
C4 C5 Cl5 120.0(5) . . ?
C1 C6 C5 123.8(5) . . ?
C1 C6 Cl6 118.5(5) . . ?
C5 C6 Cl6 117.7(4) . . ?
C12 C11 C16 114.7(6) . . ?
C12 C11 Au1 122.3(4) . . ?
C16 C11 Au1 122.1(4) . . ?
C13 C12 C11 123.8(6) . . ?
C13 C12 Cl12 117.6(5) . . ?
C11 C12 Cl12 118.6(5) . . ?
C14 C13 C12 119.0(6) . . ?
C14 C13 Cl13 120.1(5) . . ?
C12 C13 Cl13 120.9(5) . . ?
C13 C14 C15 119.6(6) . . ?
C13 C14 Cl14 119.7(5) . . ?
C15 C14 Cl14 120.7(5) . . ?
C16 C15 C14 118.9(6) . . ?
C16 C15 Cl15 121.5(5) . . ?
C14 C15 Cl15 119.5(5) . . ?
C15 C16 C11 123.8(6) . . ?
C15 C16 Cl16 118.4(5) . . ?
C11 C16 Cl16 117.7(5) . . ?
C22 C21 C26 115.4(6) . . ?
C22 C21 Au2 122.9(4) . . ?
C26 C21 Au2 121.7(4) . . ?
C23 C22 C21 123.1(6) . . ?
C23 C22 Cl22 117.9(4) . . ?
C21 C22 Cl22 119.0(5) . . ?
C22 C23 C24 119.7(5) . . ?
C22 C23 Cl23 120.6(5) . . ?
C24 C23 Cl23 119.7(5) . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 Cl24 120.8(4) . . ?
C25 C24 Cl24 119.9(5) . . ?
C26 C25 C24 119.0(5) . . ?
C26 C25 Cl25 121.2(5) . . ?
C24 C25 Cl25 119.8(5) . . ?
C25 C26 C21 123.5(5) . . ?
C25 C26 Cl26 117.8(5) . . ?
C21 C26 Cl26 118.7(4) . . ?
C36 C31 C32 115.4(5) . . ?
C36 C31 Au2 122.3(4) . . ?
C32 C31 Au2 122.2(4) . . ?
C33 C32 C31 123.2(5) . . ?
C33 C32 Cl32 117.5(4) . . ?
C31 C32 Cl32 119.3(5) . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 Cl33 120.3(5) . . ?
C32 C33 Cl33 120.3(5) . . ?
C33 C34 C35 119.3(6) . . ?
C33 C34 Cl34 120.6(4) . . ?
C35 C34 Cl34 120.0(5) . . ?
C36 C35 C34 118.8(5) . . ?
C36 C35 Cl35 121.8(5) . . ?
C34 C35 Cl35 119.4(5) . . ?
C31 C36 C35 123.9(5) . . ?
C31 C36 Cl36 118.5(4) . . ?
C35 C36 Cl36 117.6(5) . . ?
C41 O C44 108.4(6) . . ?
C41 O Tl2 134.4(5) . . ?
C44 O Tl2 116.5(5) . . ?
O C41 C42 107.5(7) . . ?
C41 C42 C43 102.7(7) . . ?
C44 C43 C42 103.2(7) . . ?
O C44 C43 106.9(7) . . ?
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 C11 2.057(6) . ?
Au1 C1 2.065(6) . ?
Au1 Tl1 2.9078(3) 1_565 ?
Au1 Tl2 3.0918(3) . ?
Au2 C21 2.058(6) . ?
Au2 C31 2.060(6) . ?
Au2 Tl1 2.9794(3) . ?
Au2 Tl2 3.0267(3) . ?
Tl1 Au1 2.9078(3) 1_545 ?
Tl2 O 2.697(6) . ?
C1 C6 1.391(8) . ?
C1 C2 1.392(8) . ?
C2 C3 1.392(8) . ?
C2 Cl2 1.734(6) . ?
C3 C4 1.395(8) . ?
C3 Cl3 1.724(6) . ?
C4 C5 1.394(8) . ?
C4 Cl4 1.723(7) . ?
C5 C6 1.392(8) . ?
C5 Cl5 1.727(6) . ?
C6 Cl6 1.750(6) . ?
C11 C12 1.397(8) . ?
C11 C16 1.398(8) . ?
C12 C13 1.396(8) . ?
C12 Cl12 1.747(6) . ?
C13 C14 1.384(8) . ?
C13 Cl13 1.721(6) . ?
C14 C15 1.408(9) . ?
C14 Cl14 1.718(7) . ?
C15 C16 1.386(8) . ?
C15 Cl15 1.724(6) . ?
C16 Cl16 1.742(6) . ?
C21 C22 1.394(7) . ?
C21 C26 1.399(8) . ?
C22 C23 1.393(8) . ?
C22 Cl22 1.735(6) . ?
C23 C24 1.394(8) . ?
C23 Cl23 1.727(6) . ?
C24 C25 1.398(8) . ?
C24 Cl24 1.723(6) . ?
C25 C26 1.394(8) . ?
C25 Cl25 1.723(6) . ?
C26 Cl26 1.742(6) . ?
C31 C36 1.384(8) . ?
C31 C32 1.396(7) . ?
C32 C33 1.394(8) . ?
C32 Cl32 1.744(6) . ?
C33 C34 1.393(8) . ?
C33 Cl33 1.723(6) . ?
C34 C35 1.401(8) . ?
C34 Cl34 1.720(6) . ?
C35 C36 1.393(8) . ?
C35 Cl35 1.720(6) . ?
C36 Cl36 1.737(6) . ?
O C41 1.422(11) . ?
O C44 1.447(10) . ?
C41 C42 1.494(12) . ?
C42 C43 1.504(12) . ?
C43 C44 1.497(12) . ?
