#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:40:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179150 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/11/4311135.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_4311135
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            'C22 H16 Au Cl10 O4 Tl'
_chemical_formula_weight         1100.18
_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                 114.5931(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8654(2)
_cell_length_b                   29.8570(5)
_cell_length_c                   11.6067(2)
_cell_measurement_reflns_used    6291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      5.16
_cell_volume                     3108.64(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Kappa CCD'
_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      298(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and 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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7252
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    10.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.240
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4849
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0485
_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)+(0.0721P)²+14.1855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                4071
_reflns_number_total             4849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499446si20040114_095016_2.cif
_cod_data_source_block           complex5
_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_database_code               4311135
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 0.81665(4) 0.243172(13) 0.62919(3) 0.04785(15) Uani 1 1 d . . .
Tl Tl 0.83415(5) 0.229166(14) 0.38253(4) 0.05867(17) Uani 1 1 d . . .
C1 C 0.8405(8) 0.3101(3) 0.5948(7) 0.047(2) Uani 1 1 d DU . .
C2 C 0.7269(9) 0.3363(3) 0.5090(8) 0.051(2) Uani 1 1 d DU . .
C3 C 0.7370(11) 0.3826(3) 0.4985(9) 0.061(3) Uani 1 1 d DU . .
C4 C 0.8654(10) 0.4043(4) 0.5779(10) 0.064(3) Uani 1 1 d DU . .
C5 C 0.9842(11) 0.3797(3) 0.6616(10) 0.059(2) Uani 1 1 d DU . .
C6 C 0.9705(10) 0.3336(3) 0.6680(9) 0.053(2) Uani 1 1 d DU . .
Cl2 Cl 0.5655(3) 0.30921(10) 0.4051(3) 0.0753(8) Uani 1 1 d D . .
Cl3 Cl 0.5899(4) 0.41239(11) 0.3890(3) 0.0888(10) Uani 1 1 d D . .
Cl4 Cl 0.8771(4) 0.46157(10) 0.5725(4) 0.0971(11) Uani 1 1 d D . .
Cl5 Cl 1.1465(4) 0.40614(12) 0.7578(4) 0.0922(10) Uani 1 1 d D . .
Cl6 Cl 1.1242(3) 0.30307(11) 0.7705(3) 0.0737(8) Uani 1 1 d D . .
C11 C 0.7988(8) 0.1765(3) 0.6674(7) 0.049(2) Uani 1 1 d DU . .
C12 C 0.9174(10) 0.1524(3) 0.7544(8) 0.053(2) Uani 1 1 d DU . .
C13 C 0.9179(11) 0.1069(3) 0.7690(9) 0.061(3) Uani 1 1 d DU . .
C14 C 0.7943(10) 0.0824(3) 0.6908(9) 0.063(3) Uani 1 1 d DU . .
C15 C 0.6703(11) 0.1045(3) 0.6048(9) 0.061(3) Uani 1 1 d DU . .
C16 C 0.6752(10) 0.1504(3) 0.5948(9) 0.055(2) Uani 1 1 d DU . .
Cl12 Cl 1.0744(3) 0.18203(10) 0.8564(3) 0.0751(8) Uani 1 1 d D . .
Cl13 Cl 1.0706(4) 0.07936(11) 0.8796(3) 0.0899(10) Uani 1 1 d D . .
Cl14 Cl 0.7949(4) 0.02465(10) 0.7029(4) 0.0987(11) Uani 1 1 d D . .
Cl15 Cl 0.5142(4) 0.07383(13) 0.5135(4) 0.0977(11) Uani 1 1 d D . .
Cl16 Cl 0.5156(3) 0.17762(12) 0.4892(3) 0.0782(9) Uani 1 1 d D . .
O21 O 0.9937(8) 0.1546(3) 0.4814(9) 0.083(2) Uani 1 1 d U . .
O22 O 0.9881(11) 0.0707(4) 0.4969(12) 0.108(3) Uani 1 1 d U . .
H22 H 0.9499 0.0956 0.4821 0.161 Uiso 1 1 calc R . .
C23 C 1.1261(13) 0.1540(4) 0.5646(12) 0.069(3) Uani 1 1 d U . .
C24 C 1.1263(16) 0.0740(5) 0.5818(14) 0.084(3) Uani 1 1 d U . .
C25 C 1.2109(15) 0.1968(5) 0.6065(13) 0.088(4) Uani 1 1 d U . .
H25A H 1.1641 0.2196 0.5442 0.132 Uiso 1 1 calc R . .
H25B H 1.3114 0.1924 0.6161 0.132 Uiso 1 1 calc R . .
H25C H 1.2116 0.2058 0.6861 0.132 Uiso 1 1 calc R . .
C26 C 1.1986(19) 0.0296(6) 0.6313(17) 0.125(6) Uani 1 1 d U . .
H26A H 1.1409 0.0135 0.6670 0.187 Uiso 1 1 calc R . .
H26B H 1.2975 0.0343 0.6954 0.187 Uiso 1 1 calc R . .
H26C H 1.2036 0.0124 0.5631 0.187 Uiso 1 1 calc R . .
C27 C 1.1964(14) 0.1133(5) 0.6157(12) 0.083(4) Uani 1 1 d U . .
H27 H 1.2951 0.1136 0.6752 0.099 Uiso 1 1 calc R . .
O31 O 0.6573(8) 0.1617(3) 0.2716(8) 0.078(2) Uani 1 1 d U . .
O32 O 0.6583(10) 0.0777(3) 0.2599(12) 0.102(3) Uani 1 1 d U . .
H32 H 0.6916 0.1024 0.2886 0.153 Uiso 1 1 calc R . .
C33 C 0.5216(13) 0.1612(4) 0.1933(11) 0.066(3) Uani 1 1 d U . .
C34 C 0.5175(15) 0.0816(5) 0.1806(14) 0.084(4) Uani 1 1 d U . .
C35 C 0.4397(14) 0.2060(4) 0.1569(14) 0.082(3) Uani 1 1 d U . .
H35A H 0.4460 0.2211 0.2319 0.124 Uiso 1 1 calc R . .
H35B H 0.3369 0.2008 0.1017 0.124 Uiso 1 1 calc R . .
H35C H 0.4846 0.2242 0.1141 0.124 Uiso 1 1 calc R . .
C36 C 0.4439(19) 0.0374(6) 0.135(2) 0.133(7) Uani 1 1 d U . .
H36A H 0.4944 0.0218 0.0918 0.200 Uiso 1 1 calc R . .
H36B H 0.3416 0.0421 0.0774 0.200 Uiso 1 1 calc R . .
H36C H 0.4483 0.0199 0.2056 0.200 Uiso 1 1 calc R . .
C37 C 0.4492(13) 0.1211(4) 0.1476(13) 0.080(3) Uani 1 1 d U . .
H37 H 0.3490 0.1217 0.0917 0.096 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'
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'
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 178.4(3) . . ?
C11 Au Tl 96.7(2) . . ?
C1 Au Tl 83.8(2) . . ?
C11 Au Tl 91.7(2) . 4_566 ?
C1 Au Tl 87.6(2) . 4_566 ?
Tl Au Tl 170.018(18) . 4_566 ?
C11 Au Cl6 123.9(2) . . ?
C1 Au Cl6 54.5(2) . . ?
Tl Au Cl6 98.32(6) . . ?
Tl Au Cl6 72.40(6) 4_566 . ?
C11 Au Cl12 53.7(2) . . ?
C1 Au Cl12 124.7(2) . . ?
Tl Au Cl12 110.71(6) . . ?
Tl Au Cl12 70.19(6) 4_566 . ?
Cl6 Au Cl12 70.41(7) . . ?
C11 Au Cl16 53.4(2) . . ?
C1 Au Cl16 128.2(2) . . ?
Tl Au Cl16 81.13(6) . . ?
Tl Au Cl16 108.33(6) 4_566 . ?
Cl6 Au Cl16 177.04(7) . . ?
Cl12 Au Cl16 107.02(7) . . ?
C11 Au Cl2 128.8(2) . . ?
C1 Au Cl2 52.7(2) . . ?
Tl Au Cl2 70.03(6) . . ?
Tl Au Cl2 108.62(6) 4_566 . ?
Cl6 Au Cl2 107.06(7) . . ?
Cl12 Au Cl2 177.39(7) . . ?
Cl16 Au Cl2 75.53(7) . . ?
O31 Tl O21 74.1(3) . . ?
O31 Tl Au 106.72(19) . . ?
O21 Tl Au 87.9(2) . . ?
O31 Tl Au 88.6(2) . 4_565 ?
O21 Tl Au 115.6(2) . 4_565 ?
Au Tl Au 155.097(16) . 4_565 ?
O31 Tl Cl12 147.0(2) . 4_565 ?
O21 Tl Cl12 110.55(18) . 4_565 ?
Au Tl Cl12 106.14(5) . 4_565 ?
Au Tl Cl12 59.44(5) 4_565 4_565 ?
O31 Tl Cl2 100.55(18) . . ?
O21 Tl Cl2 145.3(2) . . ?
Au Tl Cl2 60.28(5) . . ?
Au Tl Cl2 98.22(5) 4_565 . ?
Cl12 Tl Cl2 92.65(7) 4_565 . ?
O31 Tl Cl6 94.62(18) . 4_565 ?
O21 Tl Cl6 62.5(2) . 4_565 ?
Au Tl Cl6 137.21(5) . 4_565 ?
Au Tl Cl6 57.77(5) 4_565 4_565 ?
Cl12 Tl Cl6 62.59(7) 4_565 4_565 ?
Cl2 Tl Cl6 151.36(7) . 4_565 ?
C2 C1 C6 114.4(9) . . ?
C2 C1 Au 124.1(6) . . ?
C6 C1 Au 121.2(6) . . ?
C1 C2 C3 123.8(8) . . ?
C1 C2 Cl2 117.7(7) . . ?
C3 C2 Cl2 118.5(7) . . ?
C4 C3 C2 119.1(9) . . ?
C4 C3 Cl3 120.4(8) . . ?
C2 C3 Cl3 120.5(8) . . ?
C3 C4 C5 119.7(10) . . ?
C3 C4 Cl4 120.0(7) . . ?
C5 C4 Cl4 120.3(7) . . ?
C4 C5 C6 119.4(8) . . ?
C4 C5 Cl5 120.2(8) . . ?
C6 C5 Cl5 120.4(8) . . ?
C5 C6 C1 123.5(8) . . ?
C5 C6 Cl6 118.6(7) . . ?
C1 C6 Cl6 117.9(7) . . ?
C2 Cl2 Au 64.7(3) . . ?
C2 Cl2 Tl 82.7(3) . . ?
Au Cl2 Tl 49.69(4) . . ?
C6 Cl6 Au 65.6(3) . . ?
C12 C11 C16 114.2(9) . . ?
C12 C11 Au 122.3(6) . . ?
C16 C11 Au 122.8(6) . . ?
C13 C12 C11 124.2(9) . . ?
C13 C12 Cl12 117.5(7) . . ?
C11 C12 Cl12 118.2(7) . . ?
C12 C13 C14 119.1(9) . . ?
C12 C13 Cl13 121.4(8) . . ?
C14 C13 Cl13 119.5(7) . . ?
C15 C14 C13 119.5(10) . . ?
C15 C14 Cl14 120.4(7) . . ?
C13 C14 Cl14 120.0(7) . . ?
C16 C15 C14 119.0(9) . . ?
C16 C15 Cl15 122.0(8) . . ?
C14 C15 Cl15 119.1(8) . . ?
C15 C16 C11 123.9(8) . . ?
C15 C16 Cl16 118.1(7) . . ?
C11 C16 Cl16 118.0(7) . . ?
C12 Cl12 Au 64.7(3) . . ?
C16 Cl16 Au 64.8(3) . . ?
C23 O21 Tl 125.0(8) . . ?
O21 C23 C27 120.5(12) . . ?
O21 C23 C25 119.9(12) . . ?
C27 C23 C25 119.5(11) . . ?
O22 C24 C27 122.4(13) . . ?
O22 C24 C26 113.6(14) . . ?
C27 C24 C26 123.9(14) . . ?
C24 C27 C23 122.2(12) . . ?
C33 O31 Tl 130.4(8) . . ?
O31 C33 C37 120.5(12) . . ?
O31 C33 C35 118.0(11) . . ?
C37 C33 C35 121.5(11) . . ?
O32 C34 C37 122.7(12) . . ?
O32 C34 C36 112.8(13) . . ?
C37 C34 C36 124.5(13) . . ?
C34 C37 C33 122.5(12) . . ?
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 2.063(10) . ?
Au C1 2.069(9) . ?
Au Tl 2.9684(5) . ?
Au Tl 2.9894(5) 4_566 ?
Au Cl6 3.310(3) . ?
Au Cl12 3.343(3) . ?
Au Cl16 3.358(3) . ?
Au Cl2 3.381(3) . ?
Tl O31 2.626(8) . ?
Tl O21 2.692(9) . ?
Tl Au 2.9894(5) 4_565 ?
Tl Cl12 3.652(3) 4_565 ?
Tl Cl2 3.658(3) . ?
Tl Cl6 3.729(3) 4_565 ?
C1 C2 1.391(11) . ?
C1 C6 1.398(11) . ?
C2 C3 1.393(12) . ?
C2 Cl2 1.746(9) . ?
C3 C4 1.379(12) . ?
C3 Cl3 1.726(9) . ?
C4 C5 1.381(12) . ?
C4 Cl4 1.717(11) . ?
C5 C6 1.387(12) . ?
C5 Cl5 1.716(9) . ?
C6 Cl6 1.746(9) . ?
C11 C12 1.387(11) . ?
C11 C16 1.396(11) . ?
C12 C13 1.371(12) . ?
C12 Cl12 1.748(9) . ?
C13 C14 1.387(12) . ?
C13 Cl13 1.727(9) . ?
C14 C15 1.383(12) . ?
C14 Cl14 1.728(11) . ?
C15 C16 1.377(13) . ?
C15 Cl15 1.725(9) . ?
C16 Cl16 1.743(9) . ?
O21 C23 1.261(13) . ?
O22 C24 1.312(15) . ?
C23 C27 1.404(19) . ?
C23 C25 1.492(18) . ?
C24 C27 1.34(2) . ?
C24 C26 1.50(2) . ?
O31 C33 1.267(13) . ?
O32 C34 1.313(15) . ?
C33 C37 1.382(17) . ?
C33 C35 1.529(17) . ?
C34 C37 1.333(19) . ?
C34 C36 1.49(2) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O22 H22 O21 0.82 1.81 2.515(14) 142.5 .
O32 H32 O31 0.82 1.80 2.510(13) 144.7 .
