#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:40:48 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/49/7704963.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_7704963
loop_
_publ_author_name
'Donamaría, Rocío'
'Lippolis, Vito'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Nieddu, Mattia'
'Olmos, M. Elena'
_publ_section_title
;
 Metallophilic Au(i)M(i) interactions (M = Tl, Ag) in heteronuclear
 complexes with 1,4,7-triazacyclononane: structural features and optical
 properties.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10983
_journal_page_last               10993
_journal_paper_doi               10.1039/d0dt01902j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C18 H15 Au Cl10 N3 Tl'
_chemical_formula_sum            'C18 H15 Au Cl10 N3 Tl'
_chemical_formula_weight         1029.17
_chemical_name_systematic        rd36mn49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-05-05T19:47:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                86.361(5)
_cell_angle_beta                 87.662(5)
_cell_angle_gamma                73.880(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8906(14)
_cell_length_b                   10.6441(15)
_cell_length_c                   13.108(2)
_cell_measurement_reflns_used    7044
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      3.31
_cell_measurement_wavelength     0.71073
_cell_volume                     1322.6(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26098
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_min         3.024
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.649
_exptl_absorpt_correction_T_max  0.3416
_exptl_absorpt_correction_T_min  0.0651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
        wR2(int) was 0.1483 before and 0.1013 after correction.
        The Ratio of minimum to maximum transmission is 0.1906.
        The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             948
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.607
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.098
_refine_diff_density_max         3.464
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0
_reflns_number_gt                4332
_reflns_number_total             6265
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01902j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7704963--7704965.cif.'
_cod_original_cell_volume        1322.7(3)
_cod_database_code               7704963
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.58698(4) 0.53936(4) 0.73687(3) 0.02906(13) Uani 1 1 d . . . . .
Au1 Au 0.5 0.5 0.5 0.01634(13) Uani 1 2 d S . P . .
Au2 Au 0.5 0.5 1 0.02120(14) Uani 1 2 d S . P . .
Cl1 Cl 0.2275(3) 0.7589(2) 0.56012(19) 0.0305(6) Uani 1 1 d . . . . .
Cl2 Cl 0.1806(3) 1.0422(3) 0.4638(2) 0.0410(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4309(3) 1.1181(2) 0.3446(2) 0.0397(7) Uani 1 1 d . . . . .
Cl4 Cl 0.7040(3) 0.9017(3) 0.29129(19) 0.0367(6) Uani 1 1 d . . . . .
Cl5 Cl 0.7246(2) 0.6085(2) 0.35215(18) 0.0259(5) Uani 1 1 d . . . . .
Cl6 Cl 0.4523(3) 0.2547(2) 0.87887(19) 0.0325(6) Uani 1 1 d . . . . .
Cl7 Cl 0.6358(3) -0.0330(2) 0.8948(2) 0.0337(6) Uani 1 1 d . . . . .
Cl8 Cl 0.8779(3) -0.1198(2) 1.05209(19) 0.0316(6) Uani 1 1 d . . . . .
Cl9 Cl 0.9408(3) 0.0858(3) 1.18864(19) 0.0319(6) Uani 1 1 d . . . . .
Cl10 Cl 0.7716(2) 0.3790(3) 1.15944(18) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.8174(8) 0.4734(8) 0.6176(6) 0.0207(17) Uani 1 1 d . . . . .
N2 N 0.7992(9) 0.3640(9) 0.8202(6) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.758352 0.310515 0.871692 0.038 Uiso 1 1 calc R U . . .
N3 N 0.7944(8) 0.6366(8) 0.7892(6) 0.0252(18) Uani 1 1 d . . . . .
C1 C 0.4756(9) 0.6932(9) 0.4542(7) 0.0198(19) Uani 1 1 d . . . . .
C2 C 0.3569(10) 0.7940(9) 0.4777(7) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.3375(11) 0.9243(10) 0.4409(7) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.4459(11) 0.9573(9) 0.3847(7) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.5692(10) 0.8611(10) 0.3613(7) 0.026(2) Uani 1 1 d . . . . .
C6 C 0.5751(9) 0.7297(8) 0.3925(6) 0.0180(19) Uani 1 1 d . . . . .
C7 C 0.6135(9) 0.3090(9) 1.0216(7) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.5887(9) 0.2112(9) 0.9652(6) 0.0196(19) Uani 1 1 d . . . . .
C9 C 0.6695(9) 0.0807(9) 0.9713(7) 0.022(2) Uani 1 1 d . . . . .
C10 C 0.7791(9) 0.0422(9) 1.0414(7) 0.021(2) Uani 1 1 d . . . . .
C11 C 0.8071(9) 0.1334(10) 1.1016(7) 0.023(2) Uani 1 1 d . . . . .
C12 C 0.7266(8) 0.2645(9) 1.0897(6) 0.0179(19) Uani 1 1 d . . . . .
C13 C 0.9202(10) 0.3504(10) 0.6508(7) 0.026(2) Uani 1 1 d . . . . .
H13A H 1.005835 0.370305 0.673592 0.031 Uiso 1 1 calc R U . . .
H13B H 0.9475 0.294223 0.591772 0.031 Uiso 1 1 calc R U . . .
C14 C 0.8643(11) 0.2760(10) 0.7365(7) 0.031(2) Uani 1 1 d . . . . .
H14A H 0.793058 0.237943 0.70974 0.037 Uiso 1 1 calc R U . . .
H14B H 0.942119 0.203207 0.764104 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8964(11) 0.4162(11) 0.8750(8) 0.033(2) Uani 1 1 d . . . . .
H15A H 0.988246 0.396824 0.837749 0.039 Uiso 1 1 calc R U . . .
H15B H 0.911739 0.371179 0.94377 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8427(11) 0.5622(10) 0.8865(7) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.763576 0.57966 0.937178 0.036 Uiso 1 1 calc R U . . .
H16B H 0.91874 0.593831 0.913397 0.036 Uiso 1 1 calc R U . . .
C17 C 0.9090(11) 0.6288(10) 0.7084(7) 0.028(2) Uani 1 1 d . . . . .
H17A H 0.92909 0.714939 0.698854 0.034 Uiso 1 1 calc R U . . .
H17B H 0.996073 0.563678 0.731995 0.034 Uiso 1 1 calc R U . . .
C18 C 0.8690(10) 0.5907(10) 0.6075(7) 0.025(2) Uani 1 1 d . . . . .
H18A H 0.794901 0.664541 0.576907 0.03 Uiso 1 1 calc R U . . .
H18B H 0.952106 0.574042 0.560323 0.03 Uiso 1 1 calc R U . . .
H1 H 0.790(11) 0.462(10) 0.564(8) 0.03 Uiso 1 1 d . U . . .
H3 H 0.782(11) 0.717(10) 0.808(8) 0.03 Uiso 1 1 d . U . . .
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 0 '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'
N N 0.0061 0.0033 '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
N2 Tl1 N1 65.4(2) . . ?
N2 Tl1 N3 66.3(3) . . ?
N1 Tl1 N3 65.7(2) . . ?
N2 Tl1 Au1 118.61(19) . . ?
N1 Tl1 Au1 70.01(16) . . ?
N3 Tl1 Au1 126.63(17) . . ?
N2 Tl1 Au2 72.66(18) . . ?
N1 Tl1 Au2 136.86(16) . . ?
N3 Tl1 Au2 89.08(17) . . ?
Au1 Tl1 Au2 144.290(14) . . ?
C1 Au1 C1 180 . 2_666 ?
C1 Au1 Tl1 93.4(2) . . ?
C1 Au1 Tl1 86.6(2) 2_666 . ?
C1 Au1 Tl1 86.6(2) . 2_666 ?
C1 Au1 Tl1 93.4(2) 2_666 2_666 ?
Tl1 Au1 Tl1 180 . 2_666 ?
C7 Au2 C7 180 2_667 . ?
C7 Au2 Tl1 97.2(3) 2_667 2_667 ?
C7 Au2 Tl1 82.8(3) . 2_667 ?
C7 Au2 Tl1 82.8(3) 2_667 . ?
C7 Au2 Tl1 97.2(3) . . ?
Tl1 Au2 Tl1 180 2_667 . ?
C13 N1 C18 116.3(7) . . ?
C13 N1 Tl1 114.4(5) . . ?
C18 N1 Tl1 105.1(6) . . ?
C13 N1 H1 107(8) . . ?
C18 N1 H1 109(8) . . ?
Tl1 N1 H1 105(8) . . ?
C15 N2 C14 115.6(8) . . ?
C15 N2 Tl1 115.5(6) . . ?
C14 N2 Tl1 105.2(6) . . ?
C15 N2 H2 106.7 . . ?
C14 N2 H2 106.7 . . ?
Tl1 N2 H2 106.7 . . ?
C16 N3 C17 114.3(8) . . ?
C16 N3 Tl1 103.0(6) . . ?
C17 N3 Tl1 114.4(5) . . ?
C16 N3 H3 100(7) . . ?
C17 N3 H3 101(7) . . ?
Tl1 N3 H3 125(7) . . ?
C6 C1 C2 115.4(8) . . ?
C6 C1 Au1 120.9(7) . . ?
C2 C1 Au1 123.7(7) . . ?
C1 C2 C3 123.2(9) . . ?
C1 C2 Cl1 118.9(7) . . ?
C3 C2 Cl1 117.8(7) . . ?
C4 C3 C2 118.9(9) . . ?
C4 C3 Cl2 120.3(8) . . ?
C2 C3 Cl2 120.8(8) . . ?
C3 C4 C5 120.4(9) . . ?
C3 C4 Cl3 120.4(8) . . ?
C5 C4 Cl3 119.2(8) . . ?
C4 C5 C6 117.3(9) . . ?
C4 C5 Cl4 120.5(8) . . ?
C6 C5 Cl4 122.1(8) . . ?
C1 C6 C5 124.3(9) . . ?
C1 C6 Cl5 119.0(7) . . ?
C5 C6 Cl5 116.6(7) . . ?
C8 C7 C12 114.2(8) . . ?
C8 C7 Au2 121.5(7) . . ?
C12 C7 Au2 124.2(7) . . ?
C7 C8 C9 124.0(8) . . ?
C7 C8 Cl6 118.3(7) . . ?
C9 C8 Cl6 117.6(7) . . ?
C8 C9 C10 119.0(9) . . ?
C8 C9 Cl7 121.0(7) . . ?
C10 C9 Cl7 120.0(7) . . ?
C11 C10 C9 120.0(9) . . ?
C11 C10 Cl8 120.3(7) . . ?
C9 C10 Cl8 119.7(7) . . ?
C10 C11 C12 118.9(8) . . ?
C10 C11 Cl9 120.0(7) . . ?
C12 C11 Cl9 121.1(7) . . ?
C11 C12 C7 123.8(8) . . ?
C11 C12 Cl10 118.1(6) . . ?
C7 C12 Cl10 118.1(7) . . ?
N1 C13 C14 112.9(8) . . ?
N1 C13 H13A 109 . . ?
C14 C13 H13A 109 . . ?
N1 C13 H13B 109 . . ?
C14 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
N2 C14 C13 110.9(8) . . ?
N2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N2 C15 C16 112.8(8) . . ?
N2 C15 H15A 109 . . ?
C16 C15 H15A 109 . . ?
N2 C15 H15B 109 . . ?
C16 C15 H15B 109 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C15 113.0(8) . . ?
N3 C16 H16A 109 . . ?
C15 C16 H16A 109 . . ?
N3 C16 H16B 109 . . ?
C15 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 N3 112.1(8) . . ?
C18 C17 H17A 109.2 . . ?
N3 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N3 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N1 C18 C17 112.7(7) . . ?
N1 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
N1 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
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
Tl1 N2 2.614(9) . ?
Tl1 N1 2.663(8) . ?
Tl1 N3 2.671(9) . ?
Tl1 Au1 3.3377(6) . ?
Tl1 Au2 3.5478(6) . ?
Au1 C1 2.056(9) . ?
Au1 C1 2.056(9) 2_666 ?
Au2 C7 2.039(9) 2_667 ?
Au2 C7 2.039(9) . ?
Cl1 C2 1.745(9) . ?
Cl2 C3 1.733(10) . ?
Cl3 C4 1.725(10) . ?
Cl4 C5 1.725(10) . ?
Cl5 C6 1.758(9) . ?
Cl6 C8 1.740(9) . ?
Cl7 C9 1.728(10) . ?
Cl8 C10 1.730(9) . ?
Cl9 C11 1.728(9) . ?
Cl10 C12 1.731(9) . ?
N1 C13 1.470(12) . ?
N1 C18 1.471(12) . ?
N1 H1 0.80(10) . ?
N2 C15 1.467(13) . ?
N2 C14 1.494(13) . ?
N2 H2 1 . ?
N3 C16 1.482(12) . ?
N3 C17 1.508(12) . ?
N3 H3 0.88(11) . ?
C1 C6 1.372(12) . ?
C1 C2 1.392(13) . ?
C2 C3 1.403(13) . ?
C3 C4 1.388(14) . ?
C4 C5 1.395(14) . ?
C5 C6 1.418(13) . ?
C7 C8 1.395(13) . ?
C7 C12 1.416(12) . ?
C8 C9 1.396(13) . ?
C9 C10 1.404(12) . ?
C10 C11 1.380(13) . ?
C11 C12 1.404(13) . ?
C13 C14 1.508(13) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.512(15) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.508(13) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
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
_geom_hbond_publ_flag
C13 H13A Cl5 0.99 2.74 3.657(10) 153.7 2_766 yes
C13 H13B Cl1 0.99 2.87 3.579(10) 129.1 2_666 yes
C15 H15B Cl8 0.99 2.9 3.425(11) 114.3 2_757 yes
C17 H17B Cl10 0.99 2.97 3.643(10) 125.9 2_767 yes
C18 H18A Cl3 0.99 2.94 3.714(11) 135.7 2_676 yes
N3 H3 Cl7 0.88(11) 2.93(11) 3.758(9) 158(9) 1_565 yes
