#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:40:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179256 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/76/4317636.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_4317636
loop_
_publ_author_name
'Eduardo J. Fernández'
'Peter G. Jones'
'Antonio Laguna'
'José M. López-de-Luzuriaga'
'Miguel Monge'
'Javier Pérez'
'M. Elena Olmos'
_publ_section_title
;
 Synthesis, Structure, and Photophysical Studies of Luminescent Two- and
 Three-Dimensional Gold-Thallium Supramolecular Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1056
_journal_page_last               1063
_journal_paper_doi               10.1021/ic010961u
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C22 H8 Au F10 N2 Tl'
_chemical_formula_weight         891.64
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.102(3)
_cell_angle_beta                 105.477(3)
_cell_angle_gamma                90.314(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6998(6)
_cell_length_b                   11.5556(8)
_cell_length_c                   12.8272(8)
_cell_measurement_reflns_used    7101
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1058.48(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω- & φ-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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21228
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    14.627
_exptl_absorpt_correction_T_max  0.3733
_exptl_absorpt_correction_T_min  0.0360
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.852
_refine_diff_density_min         -2.182
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0209
_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)+(0.0247P)²+0.3245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                5513
_reflns_number_total             6178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010961u_1.cif
_cod_data_source_block           hexpla
_cod_database_code               4317636
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
Au Au 0.588066(14) 0.403094(9) 0.406112(8) 0.02038(3) Uani 1 1 d . . .
Tl Tl 0.779742(14) 0.203582(9) 0.291093(8) 0.02228(3) Uani 1 1 d . . .
C11 C 0.6982(4) 0.5276(2) 0.3488(2) 0.0201(5) Uani 1 1 d DU . .
C12 C 0.8370(4) 0.6117(2) 0.4158(2) 0.0204(5) Uani 1 1 d DU . .
C13 C 0.9097(4) 0.7005(2) 0.3813(2) 0.0223(5) Uani 1 1 d DU . .
C14 C 0.8411(4) 0.7053(3) 0.2718(2) 0.0244(6) Uani 1 1 d DU . .
C15 C 0.7032(4) 0.6237(3) 0.2005(2) 0.0239(5) Uani 1 1 d DU . .
C16 C 0.6347(4) 0.5374(3) 0.2395(2) 0.0226(5) Uani 1 1 d DU . .
F1 F 0.9100(2) 0.61310(15) 0.52565(13) 0.0241(3) Uani 1 1 d D . .
F2 F 1.0387(2) 0.78381(16) 0.45299(15) 0.0291(4) Uani 1 1 d D . .
F3 F 0.9090(3) 0.79060(18) 0.23593(16) 0.0368(5) Uani 1 1 d D . .
F4 F 0.6350(3) 0.62951(18) 0.09331(15) 0.0341(4) Uani 1 1 d D . .
F5 F 0.4981(2) 0.45995(17) 0.16423(14) 0.0305(4) Uani 1 1 d D . .
C21 C 0.4879(4) 0.2751(2) 0.4639(2) 0.0204(5) Uani 1 1 d DU . .
C22 C 0.3424(4) 0.1937(2) 0.4038(2) 0.0214(5) Uani 1 1 d DU . .
C23 C 0.2791(4) 0.1041(2) 0.4417(2) 0.0234(5) Uani 1 1 d DU . .
C24 C 0.3662(4) 0.0963(3) 0.5484(3) 0.0271(6) Uani 1 1 d DU . .
C25 C 0.5107(4) 0.1769(3) 0.6138(2) 0.0246(6) Uani 1 1 d DU . .
C26 C 0.5686(4) 0.2629(2) 0.5707(2) 0.0224(5) Uani 1 1 d DU . .
F6 F 0.2452(3) 0.20015(17) 0.29995(14) 0.0295(4) Uani 1 1 d D . .
F7 F 0.1349(3) 0.02729(17) 0.37779(17) 0.0350(4) Uani 1 1 d D . .
F8 F 0.3069(3) 0.01315(18) 0.59007(18) 0.0386(5) Uani 1 1 d D . .
F9 F 0.5919(3) 0.17240(19) 0.71979(16) 0.0376(5) Uani 1 1 d D . .
F10 F 0.7088(2) 0.34036(16) 0.64050(15) 0.0304(4) Uani 1 1 d D . .
N31 N 0.8806(4) 0.3232(2) 0.1633(2) 0.0275(5) Uani 1 1 d DU . .
C32 C 1.0289(4) 0.3993(3) 0.2032(2) 0.0284(6) Uani 1 1 d DU . .
H32 H 1.1029 0.4054 0.2770 0.034 Uiso 1 1 calc R . .
C33 C 1.0804(4) 0.4698(3) 0.1423(2) 0.0246(6) Uani 1 1 d DU . .
H33 H 1.1871 0.5229 0.1746 0.030 Uiso 1 1 calc R . .
C34 C 0.9755(4) 0.4626(2) 0.0339(2) 0.0198(5) Uani 1 1 d DU . .
C35 C 0.8214(4) 0.3815(3) -0.0083(2) 0.0260(6) Uani 1 1 d DU . .
H35 H 0.7455 0.3723 -0.0822 0.031 Uiso 1 1 calc R . .
C36 C 0.7808(4) 0.3149(3) 0.0588(3) 0.0283(6) Uani 1 1 d DU . .
H36 H 0.6759 0.2602 0.0286 0.034 Uiso 1 1 calc R . .
N41 N 0.4587(3) 0.1216(2) 0.1219(2) 0.0278(5) Uani 1 1 d DU . .
C42 C 0.3378(4) 0.1741(3) 0.0576(3) 0.0338(7) Uani 1 1 d DU . .
H42 H 0.3762 0.2466 0.0455 0.041 Uiso 1 1 calc R . .
C43 C 0.1601(4) 0.1296(3) 0.0075(3) 0.0335(7) Uani 1 1 d DU . .
H43 H 0.0807 0.1705 -0.0386 0.040 Uiso 1 1 calc R . .
C44 C 0.0962(4) 0.0243(2) 0.0243(2) 0.0221(5) Uani 1 1 d DU . .
C45 C 0.2225(4) -0.0285(3) 0.0944(3) 0.0294(6) Uani 1 1 d DU . .
H45 H 0.1875 -0.0986 0.1119 0.035 Uiso 1 1 calc R . .
C46 C 0.3976(4) 0.0216(3) 0.1379(3) 0.0319(7) Uani 1 1 d DU . .
H46 H 0.4814 -0.0183 0.1827 0.038 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0380
0.00 -1.00 0.00 0.0370
0.00 0.00 1.00 0.1060
0.00 0.00 -1.00 0.1230
1.00 -1.00 -1.00 0.1200
-1.00 1.00 1.00 0.1190
-1.00 1.00 -1.00 0.1070
1.00 -1.00 1.00 0.1120
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
C21 Au C11 177.60(10) . . ?
C21 Au Tl 85.72(7) . . ?
C11 Au Tl 92.31(7) . . ?
C21 Au Au 83.61(7) . 2_666 ?
C11 Au Au 98.07(7) . 2_666 ?
Tl Au Au 164.925(6) . 2_666 ?
N31 Tl N41 89.27(8) . . ?
N31 Tl Au 96.27(6) . . ?
N41 Tl Au 89.51(5) . . ?
N31 Tl F2 128.96(7) . 2_766 ?
N41 Tl F2 140.78(6) . 2_766 ?
Au Tl F2 79.07(4) . 2_766 ?
N31 Tl F1 79.61(6) . 2_766 ?
N41 Tl F1 159.15(6) . 2_766 ?
Au Tl F1 74.42(3) . 2_766 ?
F2 Tl F1 49.94(4) 2_766 2_766 ?
C12 F1 Tl 127.56(15) . 2_766 ?
C13 F2 Tl 125.48(15) . 2_766 ?
C12 C11 C16 113.9(2) . . ?
C12 C11 Au 123.12(19) . . ?
C16 C11 Au 123.0(2) . . ?
F1 C12 C11 119.8(2) . . ?
F1 C12 C13 115.5(2) . . ?
C11 C12 C13 124.7(2) . . ?
F2 C13 C14 119.8(2) . . ?
F2 C13 C12 121.5(2) . . ?
C14 C13 C12 118.6(3) . . ?
F3 C14 C15 120.5(2) . . ?
F3 C14 C13 119.9(3) . . ?
C15 C14 C13 119.6(3) . . ?
F4 C15 C14 119.4(3) . . ?
F4 C15 C16 121.2(3) . . ?
C14 C15 C16 119.5(2) . . ?
F5 C16 C15 116.1(2) . . ?
F5 C16 C11 120.2(2) . . ?
C15 C16 C11 123.7(3) . . ?
C22 C21 C26 113.9(2) . . ?
C22 C21 Au 125.1(2) . . ?
C26 C21 Au 120.9(2) . . ?
F6 C22 C21 119.7(2) . . ?
F6 C22 C23 115.2(2) . . ?
C21 C22 C23 125.0(3) . . ?
F7 C23 C24 120.2(3) . . ?
F7 C23 C22 121.6(3) . . ?
C24 C23 C22 118.2(3) . . ?
F8 C24 C25 119.9(3) . . ?
F8 C24 C23 120.4(3) . . ?
C25 C24 C23 119.7(3) . . ?
F9 C25 C24 119.8(3) . . ?
F9 C25 C26 120.8(3) . . ?
C24 C25 C26 119.3(3) . . ?
F10 C26 C25 116.0(3) . . ?
F10 C26 C21 120.0(2) . . ?
C25 C26 C21 123.9(3) . . ?
C32 N31 C36 117.1(3) . . ?
C32 N31 Tl 121.18(19) . . ?
C36 N31 Tl 121.63(19) . . ?
N31 C32 C33 123.3(3) . . ?
C32 C33 C34 119.8(3) . . ?
C33 C34 C35 116.8(2) . . ?
C33 C34 C34 121.6(3) . 2_765 ?
C35 C34 C34 121.6(3) . 2_765 ?
C36 C35 C34 119.3(3) . . ?
N31 C36 C35 123.7(3) . . ?
C46 N41 C42 115.8(3) . . ?
C46 N41 Tl 106.57(19) . . ?
C42 N41 Tl 134.0(2) . . ?
N41 C42 C43 123.9(3) . . ?
C42 C43 C44 120.2(3) . . ?
C45 C44 C43 115.6(3) . . ?
C45 C44 C44 122.3(3) . 2 ?
C43 C44 C44 122.0(3) . 2 ?
C46 C45 C44 119.5(3) . . ?
N41 C46 C45 125.0(3) . . ?
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 C21 2.048(3) . ?
Au C11 2.049(3) . ?
Au Tl 3.0161(2) . ?
Au Au 3.4092(3) 2_666 ?
Tl N31 2.655(2) . ?
Tl N41 2.785(3) . ?
Tl F2 3.1704(18) 2_766 ?
Tl F1 3.1739(16) 2_766 ?
C11 C12 1.374(4) . ?
C11 C16 1.391(4) . ?
C12 F1 1.366(3) . ?
C12 C13 1.387(4) . ?
C13 F2 1.342(3) . ?
C13 C14 1.378(4) . ?
C14 F3 1.348(3) . ?
C14 C15 1.369(4) . ?
C15 F4 1.355(3) . ?
C15 C16 1.384(4) . ?
C16 F5 1.355(3) . ?
C21 C22 1.372(4) . ?
C21 C26 1.390(4) . ?
C22 F6 1.364(3) . ?
C22 C23 1.390(4) . ?
C23 F7 1.348(3) . ?
C23 C24 1.380(4) . ?
C24 F8 1.346(3) . ?
C24 C25 1.376(4) . ?
C25 F9 1.351(3) . ?
C25 C26 1.381(4) . ?
C26 F10 1.350(3) . ?
N31 C32 1.334(4) . ?
N31 C36 1.334(4) . ?
C32 C33 1.388(4) . ?
C33 C34 1.390(4) . ?
C34 C35 1.400(4) . ?
C34 C34 1.487(5) 2_765 ?
C35 C36 1.384(4) . ?
N41 C46 1.330(4) . ?
N41 C42 1.332(4) . ?
C42 C43 1.379(4) . ?
C43 C44 1.398(4) . ?
C44 C45 1.397(4) . ?
C44 C44 1.488(6) 2 ?
C45 C46 1.373(4) . ?
