#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311134.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_4311134
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            'C20 H16 Au Cl10 O2 Tl'
_chemical_formula_weight         1044.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 161.9823(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.4163(6)
_cell_length_b                   12.1619(2)
_cell_length_c                   28.0813(6)
_cell_measurement_reflns_used    5679
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2790.52(13)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71070
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19014
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    11.996
_exptl_absorpt_correction_T_max  0.4470
_exptl_absorpt_correction_T_min  0.1977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.682
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6610
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0352P)²+15.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                4814
_reflns_number_total             6610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499446si20040114_095016_1.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2790.51(10)
_cod_database_code               4311134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.01655(4) 0.57748(2) 0.28707(3) 0.01992(8) Uani 1 1 d . . .
Tl Tl 0.04972(4) 0.32350(2) 0.28887(4) 0.03000(10) Uani 1 1 d . . .
C1 C 0.0800(8) 0.5827(5) 0.2721(7) 0.0229(16) Uani 1 1 d DU . .
C2 C 0.2380(9) 0.6074(5) 0.3983(8) 0.0241(17) Uani 1 1 d DU . .
C3 C 0.2841(9) 0.6082(6) 0.3920(9) 0.0284(18) Uani 1 1 d DU . .
C4 C 0.1656(9) 0.5840(6) 0.2514(8) 0.0285(17) Uani 1 1 d DU . .
C5 C 0.0066(10) 0.5591(6) 0.1231(9) 0.0276(17) Uani 1 1 d DU . .
C6 C -0.0315(9) 0.5579(5) 0.1371(8) 0.0228(16) Uani 1 1 d DU . .
Cl1 Cl 0.3846(3) 0.64006(18) 0.5721(2) 0.0385(5) Uani 1 1 d D . .
Cl2 Cl 0.4819(3) 0.6370(2) 0.5524(3) 0.0436(6) Uani 1 1 d D . .
Cl3 Cl 0.2208(3) 0.5780(2) 0.2417(3) 0.0478(6) Uani 1 1 d D . .
Cl4 Cl -0.1394(3) 0.53449(19) -0.0508(3) 0.0426(6) Uani 1 1 d D . .
Cl5 Cl -0.2316(2) 0.52380(17) -0.0260(2) 0.0329(5) Uani 1 1 d D . .
C11 C -0.0468(8) 0.5731(5) 0.3018(7) 0.0206(15) Uani 1 1 d DU . .
C12 C 0.0071(8) 0.6499(5) 0.3830(7) 0.0260(17) Uani 1 1 d DU . .
C13 C -0.0389(9) 0.6499(6) 0.3894(8) 0.0298(18) Uani 1 1 d DU . .
C14 C -0.1418(10) 0.5684(6) 0.3138(10) 0.0351(19) Uani 1 1 d DU . .
C15 C -0.1993(10) 0.4894(6) 0.2314(9) 0.0304(18) Uani 1 1 d DU . .
C16 C -0.1530(9) 0.4935(6) 0.2254(8) 0.0235(16) Uani 1 1 d DU . .
Cl6 Cl 0.1393(3) 0.75385(17) 0.4822(2) 0.0357(5) Uani 1 1 d D . .
Cl7 Cl 0.0237(3) 0.7522(2) 0.4839(3) 0.0545(7) Uani 1 1 d D . .
Cl8 Cl -0.2030(4) 0.5669(2) 0.3180(3) 0.0564(7) Uani 1 1 d D . .
Cl9 Cl -0.3255(4) 0.3858(2) 0.1390(3) 0.0546(7) Uani 1 1 d D . .
Cl10 Cl -0.2392(3) 0.39632(16) 0.1096(2) 0.0334(5) Uani 1 1 d D . .
O1 O 0.3232(9) 0.2934(5) 0.4843(9) 0.0563(19) Uani 1 1 d U . .
C21 C 0.3750(19) 0.3359(9) 0.4864(18) 0.079(4) Uani 1 1 d U . .
H21A H 0.4537 0.3967 0.5620 0.095 Uiso 1 1 calc R . .
H21B H 0.2799 0.3655 0.3836 0.095 Uiso 1 1 calc R . .
C22 C 0.4529(19) 0.2483(10) 0.5284(19) 0.089(4) Uani 1 1 d U . .
H22A H 0.5430 0.2775 0.5892 0.107 Uiso 1 1 calc R . .
H22B H 0.3726 0.2106 0.4358 0.107 Uiso 1 1 calc R . .
C23 C 0.5175(13) 0.1713(9) 0.6245(12) 0.058(3) Uani 1 1 d U . .
H23A H 0.5025 0.0936 0.6015 0.069 Uiso 1 1 calc R . .
H23B H 0.6354 0.1846 0.7357 0.069 Uiso 1 1 calc R . .
C24 C 0.4223(12) 0.1954(8) 0.5822(11) 0.048(2) Uani 1 1 d U . .
H24A H 0.4966 0.2088 0.6759 0.058 Uiso 1 1 calc R . .
H24B H 0.3507 0.1324 0.5260 0.058 Uiso 1 1 calc R . .
O2 O 0.2687(8) 0.3103(5) 0.5540(8) 0.0440(16) Uani 1 1 d U . .
C31 C 0.2248(11) 0.3116(7) 0.5632(11) 0.039(2) Uani 1 1 d U . .
H31A H 0.2612 0.2429 0.6114 0.047 Uiso 1 1 calc R . .
H31B H 0.1044 0.3173 0.4588 0.047 Uiso 1 1 calc R . .
C32 C 0.3065(11) 0.4100(7) 0.6595(10) 0.038(2) Uani 1 1 d U . .
H32A H 0.3840 0.3866 0.7540 0.046 Uiso 1 1 calc R . .
H32B H 0.2243 0.4602 0.6001 0.046 Uiso 1 1 calc R . .
C33 C 0.3960(11) 0.4647(7) 0.6983(10) 0.035(2) Uani 1 1 d U . .
H33A H 0.3307 0.5260 0.6266 0.043 Uiso 1 1 calc R . .
H33B H 0.5037 0.4934 0.8050 0.043 Uiso 1 1 calc R . .
C34 C 0.4162(11) 0.3758(7) 0.6809(10) 0.037(2) Uani 1 1 d U . .
H34A H 0.4252 0.4062 0.6563 0.045 Uiso 1 1 calc R . .
H34B H 0.5149 0.3314 0.7761 0.045 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'
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'
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 Au C1 179.7(2) . . ?
C11 Au Tl 97.37(17) . 2 ?
C1 Au Tl 82.36(17) . 2 ?
C11 Au Tl 103.49(17) . . ?
C1 Au Tl 76.79(17) . . ?
Tl Au Tl 156.506(11) 2 . ?
C11 Au Cl5 125.90(18) . . ?
C1 Au Cl5 54.13(18) . . ?
Tl Au Cl5 88.10(4) 2 . ?
Tl Au Cl5 70.98(4) . . ?
C11 Au Cl1 126.16(18) . . ?
C1 Au Cl1 53.80(18) . . ?
Tl Au Cl1 83.14(4) 2 . ?
Tl Au Cl1 93.03(4) . . ?
Cl5 Au Cl1 107.93(6) . . ?
C11 Au Cl10 54.05(18) . . ?
C1 Au Cl10 126.14(18) . . ?
Tl Au Cl10 126.39(4) 2 . ?
Tl Au Cl10 61.60(4) . . ?
Cl5 Au Cl10 79.74(5) . . ?
Cl1 Au Cl10 150.24(5) . . ?
C11 Au Cl6 53.29(18) . . ?
C1 Au Cl6 126.50(18) . . ?
Tl Au Cl6 62.69(4) 2 . ?
Tl Au Cl6 139.81(4) . . ?
Cl5 Au Cl6 148.52(5) . . ?
Cl1 Au Cl6 81.43(6) . . ?
Cl10 Au Cl6 107.32(5) . . ?
O2 Tl O1 78.8(2) . . ?
O2 Tl Au 99.88(12) . 2_545 ?
O1 Tl Au 86.26(15) . 2_545 ?
O2 Tl Au 86.33(13) . . ?
O1 Tl Au 109.41(15) . . ?
Au Tl Au 164.084(12) 2_545 . ?
O2 Tl Cl10 90.26(16) . . ?
O1 Tl Cl10 166.54(17) . . ?
Au Tl Cl10 103.48(3) 2_545 . ?
Au Tl Cl10 61.58(3) . . ?
O2 Tl Cl5 142.43(13) . . ?
O1 Tl Cl5 110.83(15) . . ?
Au Tl Cl5 116.57(3) 2_545 . ?
Au Tl Cl5 56.11(3) . . ?
Cl10 Tl Cl5 73.40(5) . . ?
C6 C1 C2 116.2(8) . . ?
C6 C1 Au 121.5(5) . . ?
C2 C1 Au 122.2(5) . . ?
C3 C2 C1 123.1(7) . . ?
C3 C2 Cl1 118.3(6) . . ?
C1 C2 Cl1 118.5(6) . . ?
C2 C3 C4 118.5(7) . . ?
C2 C3 Cl2 121.1(6) . . ?
C4 C3 Cl2 120.4(6) . . ?
C5 C4 C3 119.8(8) . . ?
C5 C4 Cl3 120.4(6) . . ?
C3 C4 Cl3 119.7(6) . . ?
C6 C5 C4 119.1(7) . . ?
C6 C5 Cl4 121.9(6) . . ?
C4 C5 Cl4 119.0(6) . . ?
C1 C6 C5 123.2(7) . . ?
C1 C6 Cl5 119.2(6) . . ?
C5 C6 Cl5 117.6(6) . . ?
C2 Cl1 Au 65.4(3) . . ?
C6 Cl5 Au 65.1(3) . . ?
C6 Cl5 Tl 72.8(2) . . ?
Au Cl5 Tl 52.91(3) . . ?
C12 C11 C16 114.4(7) . . ?
C12 C11 Au 123.3(5) . . ?
C16 C11 Au 122.3(5) . . ?
C11 C12 C13 123.9(7) . . ?
C11 C12 Cl6 118.6(6) . . ?
C13 C12 Cl6 117.5(5) . . ?
C14 C13 C12 119.3(7) . . ?
C14 C13 Cl7 119.2(6) . . ?
C12 C13 Cl7 121.5(6) . . ?
C13 C14 C15 119.6(8) . . ?
C13 C14 Cl8 120.4(6) . . ?
C15 C14 Cl8 120.0(6) . . ?
C14 C15 C16 119.3(7) . . ?
C14 C15 Cl9 120.0(7) . . ?
C16 C15 Cl9 120.7(6) . . ?
C15 C16 C11 123.6(7) . . ?
C15 C16 Cl10 117.5(6) . . ?
C11 C16 Cl10 118.9(6) . . ?
C12 Cl6 Au 64.7(3) . . ?
C16 Cl10 Au 64.8(3) . . ?
C16 Cl10 Tl 107.8(3) . . ?
Au Cl10 Tl 56.82(4) . . ?
C21 O1 C24 106.8(8) . . ?
C21 O1 Tl 131.4(7) . . ?
C24 O1 Tl 119.1(6) . . ?
O1 C21 C22 109.3(9) . . ?
C21 C22 C23 103.0(11) . . ?
C24 C23 C22 105.9(9) . . ?
C23 C24 O1 108.2(9) . . ?
C31 O2 C34 107.5(6) . . ?
C31 O2 Tl 122.5(6) . . ?
C34 O2 Tl 117.1(5) . . ?
O2 C31 C32 108.2(7) . . ?
C31 C32 C33 103.2(7) . . ?
C34 C33 C32 104.3(7) . . ?
O2 C34 C33 104.0(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
Au C11 2.071(8) . ?
Au C1 2.082(8) . ?
Au Tl 3.0764(4) 2 ?
Au Tl 3.1981(4) . ?
Au Cl5 3.328(2) . ?
Au Cl1 3.341(2) . ?
Au Cl10 3.361(2) . ?
Au Cl6 3.369(2) . ?
Tl O2 2.648(6) . ?
Tl O1 2.653(7) . ?
Tl Au 3.0764(4) 2_545 ?
Tl Cl10 3.361(2) . ?
Tl Cl5 3.790(2) . ?
C1 C6 1.378(9) . ?
C1 C2 1.391(9) . ?
C2 C3 1.387(10) . ?
C2 Cl1 1.741(7) . ?
C3 C4 1.402(10) . ?
C3 Cl2 1.718(8) . ?
C4 C5 1.390(10) . ?
C4 Cl3 1.720(9) . ?
C5 C6 1.387(10) . ?
C5 Cl4 1.729(8) . ?
C6 Cl5 1.745(7) . ?
C11 C12 1.387(9) . ?
C11 C16 1.401(9) . ?
C12 C13 1.387(10) . ?
C12 Cl6 1.747(7) . ?
C13 C14 1.380(10) . ?
C13 Cl7 1.725(7) . ?
C14 C15 1.381(10) . ?
C14 Cl8 1.727(9) . ?
C15 C16 1.383(10) . ?
C15 Cl9 1.727(8) . ?
C16 Cl10 1.754(7) . ?
O1 C21 1.410(14) . ?
O1 C24 1.464(11) . ?
C21 C22 1.464(16) . ?
C22 C23 1.521(16) . ?
C23 C24 1.462(15) . ?
O2 C31 1.407(11) . ?
O2 C34 1.452(10) . ?
C31 C32 1.517(12) . ?
C32 C33 1.524(12) . ?
C33 C34 1.479(12) . ?
