#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:40:48 +0200 (dom 06 de sep de 2020) $
#$Revision: 256095 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/49/7704964.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_7704964
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 Ag Au Cl10 N3'
_chemical_formula_sum            'C18 H15 Ag Au Cl10 N3'
_chemical_formula_weight         932.67
_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   geom
_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             2020-05-04T18:49:37-00:00
_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                107.085(2)
_cell_angle_beta                 100.045(3)
_cell_angle_gamma                106.406(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9202(7)
_cell_length_b                   11.8246(8)
_cell_length_c                   13.9123(11)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      3.002
_cell_measurement_wavelength     0.71073
_cell_volume                     1291.47(17)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26368
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         3.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.482
_exptl_absorpt_correction_T_max  0.5586
_exptl_absorpt_correction_T_min  0.1583
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
        wR2(int) was 0.0975 before and 0.0702 after correction.
        The Ratio of minimum to maximum transmission is 0.2834.
        The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.00123(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0308
_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)+(0.0245P)²+2.7536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0682
_reflns_Friedel_coverage         0
_reflns_number_gt                5298
_reflns_number_total             6159
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01902j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7704963--7704965.cif.'
_cod_database_code               7704964
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.754
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
Au1 Au 0.73257(2) 0.24888(2) 0.49598(2) 0.01250(7) Uani 1 1 d . . . . .
Ag1 Ag 0.53581(4) 0.27700(3) 0.62051(3) 0.01721(9) Uani 1 1 d . . . . .
Cl1 Cl 0.92155(15) 0.53092(11) 0.69349(10) 0.0228(3) Uani 1 1 d . . . . .
Cl2 Cl 1.14135(14) 0.56695(11) 0.90799(9) 0.0216(2) Uani 1 1 d . . . . .
Cl3 Cl 1.13459(15) 0.33354(12) 0.96962(9) 0.0234(3) Uani 1 1 d . . . . .
Cl4 Cl 0.89185(15) 0.06451(11) 0.82264(9) 0.0229(3) Uani 1 1 d . . . . .
Cl5 Cl 0.67129(14) 0.02682(10) 0.60875(9) 0.0193(2) Uani 1 1 d . . . . .
Cl6 Cl 0.95181(13) 0.17892(11) 0.32877(9) 0.0193(2) Uani 1 1 d . . . . .
Cl7 Cl 0.84853(17) 0.12826(12) 0.09098(10) 0.0284(3) Uani 1 1 d . . . . .
Cl8 Cl 0.52359(18) 0.15207(13) -0.01008(9) 0.0326(3) Uani 1 1 d . . . . .
Cl9 Cl 0.29258(16) 0.21184(12) 0.12636(11) 0.0302(3) Uani 1 1 d . . . . .
Cl10 Cl 0.40014(14) 0.27388(12) 0.36542(10) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.4666(5) 0.2336(4) 0.7705(3) 0.0213(9) Uani 1 1 d . . . . .
H1 H 0.530533 0.18374 0.792318 0.026 Uiso 1 1 calc R U . . .
N2 N 0.2481(5) 0.1997(4) 0.5754(3) 0.0200(9) Uani 1 1 d . . . . .
H2 H 0.203375 0.155142 0.497761 0.024 Uiso 1 1 calc R U . . .
N3 N 0.4718(5) 0.4537(4) 0.7128(3) 0.0195(9) Uani 1 1 d . . . . .
H3 H 0.557487 0.534355 0.721121 0.023 Uiso 1 1 calc R U . . .
C1 C 0.8097(5) 0.2790(4) 0.6544(3) 0.0126(9) Uani 1 1 d . . . . .
C2 C 0.9122(5) 0.3988(4) 0.7270(4) 0.0148(9) Uani 1 1 d . . . . .
C3 C 1.0100(5) 0.4181(4) 0.8245(3) 0.0145(9) Uani 1 1 d . . . . .
C4 C 1.0053(5) 0.3141(4) 0.8530(3) 0.0149(9) Uani 1 1 d . . . . .
C5 C 0.8999(5) 0.1930(4) 0.7863(4) 0.0142(9) Uani 1 1 d . . . . .
C6 C 0.8045(5) 0.1781(4) 0.6895(3) 0.0130(9) Uani 1 1 d . . . . .
C7 C 0.6703(5) 0.2193(4) 0.3405(3) 0.0144(9) Uani 1 1 d . . . . .
C8 C 0.7654(5) 0.1875(4) 0.2736(4) 0.0156(9) Uani 1 1 d . . . . .
C9 C 0.7240(6) 0.1661(4) 0.1671(4) 0.0180(10) Uani 1 1 d . . . . .
C10 C 0.5773(6) 0.1754(5) 0.1215(4) 0.0214(11) Uani 1 1 d . . . . .
C11 C 0.4762(6) 0.2046(5) 0.1832(4) 0.0209(10) Uani 1 1 d . . . . .
C12 C 0.5245(5) 0.2270(4) 0.2898(4) 0.0154(9) Uani 1 1 d . . . . .
C13 C 0.2925(6) 0.1614(5) 0.7446(4) 0.0247(11) Uani 1 1 d . . . . .
H13A H 0.239131 0.217209 0.780576 0.03 Uiso 1 1 calc R U . . .
H13B H 0.278759 0.091348 0.771467 0.03 Uiso 1 1 calc R U . . .
C14 C 0.2081(6) 0.1066(5) 0.6275(4) 0.0246(11) Uani 1 1 d . . . . .
H14A H 0.239921 0.034071 0.594136 0.03 Uiso 1 1 calc R U . . .
H14B H 0.088867 0.074196 0.616436 0.03 Uiso 1 1 calc R U . . .
C15 C 0.1890(6) 0.3051(5) 0.6089(4) 0.0256(11) Uani 1 1 d . . . . .
H15A H 0.145162 0.30051 0.668864 0.031 Uiso 1 1 calc R U . . .
H15B H 0.098217 0.294648 0.550828 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3185(6) 0.4357(5) 0.6409(4) 0.0257(11) Uani 1 1 d . . . . .
H16A H 0.340849 0.449135 0.577131 0.031 Uiso 1 1 calc R U . . .
H16B H 0.275018 0.500565 0.674803 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4592(7) 0.4510(5) 0.8168(4) 0.0234(11) Uani 1 1 d . . . . .
H17A H 0.343077 0.427104 0.815863 0.028 Uiso 1 1 calc R U . . .
H17B H 0.517371 0.537365 0.869795 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5273(7) 0.3610(5) 0.8500(4) 0.0252(11) Uani 1 1 d . . . . .
H18A H 0.64744 0.395497 0.8666 0.03 Uiso 1 1 calc R U . . .
H18B H 0.49944 0.355761 0.914786 0.03 Uiso 1 1 calc R 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'
N N 0.0061 0.0033 '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'
Ag Ag -0.8971 1.1015 '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'
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
C7 Au1 C1 176.62(17) . . ?
C7 Au1 Ag1 124.70(13) . . ?
C1 Au1 Ag1 58.68(12) . . ?
N2 Ag1 N3 76.05(14) . . ?
N2 Ag1 C1 160.06(15) . . ?
N3 Ag1 C1 121.34(14) . . ?
N2 Ag1 N1 74.40(14) . . ?
N3 Ag1 N1 74.99(14) . . ?
C1 Ag1 N1 99.50(14) . . ?
N2 Ag1 Au1 129.07(10) . . ?
N3 Ag1 Au1 133.09(10) . . ?
C1 Ag1 Au1 47.83(10) . . ?
N1 Ag1 Au1 142.92(10) . . ?
C18 N1 C13 116.8(4) . . ?
C18 N1 Ag1 101.5(3) . . ?
C13 N1 Ag1 110.9(3) . . ?
C18 N1 H1 109.1 . . ?
C13 N1 H1 109.1 . . ?
Ag1 N1 H1 109.1 . . ?
C15 N2 C14 114.5(4) . . ?
C15 N2 Ag1 110.1(3) . . ?
C14 N2 Ag1 104.1(3) . . ?
C15 N2 H2 109.3 . . ?
C14 N2 H2 109.3 . . ?
Ag1 N2 H2 109.3 . . ?
C16 N3 C17 114.5(4) . . ?
C16 N3 Ag1 102.0(3) . . ?
C17 N3 Ag1 110.1(3) . . ?
C16 N3 H3 110 . . ?
C17 N3 H3 110 . . ?
Ag1 N3 H3 110 . . ?
C2 C1 C6 114.9(4) . . ?
C2 C1 Au1 120.9(3) . . ?
C6 C1 Au1 121.6(3) . . ?
C2 C1 Ag1 108.2(3) . . ?
C6 C1 Ag1 104.9(3) . . ?
Au1 C1 Ag1 73.49(14) . . ?
C3 C2 C1 123.5(4) . . ?
C3 C2 Cl1 117.8(4) . . ?
C1 C2 Cl1 118.6(4) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 Cl2 119.6(4) . . ?
C2 C3 Cl2 121.4(4) . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 Cl3 120.1(4) . . ?
C5 C4 Cl3 119.6(4) . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 Cl4 121.0(4) . . ?
C4 C5 Cl4 120.2(3) . . ?
C5 C6 C1 123.4(4) . . ?
C5 C6 Cl5 118.0(3) . . ?
C1 C6 Cl5 118.6(3) . . ?
C8 C7 C12 113.9(4) . . ?
C8 C7 Au1 123.9(3) . . ?
C12 C7 Au1 122.2(3) . . ?
C9 C8 C7 124.6(4) . . ?
C9 C8 Cl6 117.6(4) . . ?
C7 C8 Cl6 117.8(4) . . ?
C8 C9 C10 118.7(4) . . ?
C8 C9 Cl7 121.5(4) . . ?
C10 C9 Cl7 119.8(4) . . ?
C11 C10 C9 119.5(4) . . ?
C11 C10 Cl8 120.4(4) . . ?
C9 C10 Cl8 120.0(4) . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 Cl9 120.9(4) . . ?
C10 C11 Cl9 119.6(4) . . ?
C11 C12 C7 123.8(4) . . ?
C11 C12 Cl10 117.7(4) . . ?
C7 C12 Cl10 118.5(3) . . ?
N1 C13 C14 113.2(4) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
N2 C14 C13 113.3(4) . . ?
N2 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
N2 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
N2 C15 C16 114.2(4) . . ?
N2 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N2 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N3 C16 C15 113.7(4) . . ?
N3 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
N3 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N3 C17 C18 114.3(4) . . ?
N3 C17 H17A 108.7 . . ?
C18 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
C18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N1 C18 C17 113.5(4) . . ?
N1 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
N1 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
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 C7 2.035(4) . ?
Au1 C1 2.081(4) . ?
Au1 Ag1 2.6915(4) . ?
Ag1 N2 2.365(4) . ?
Ag1 N3 2.386(4) . ?
Ag1 C1 2.398(4) . ?
Ag1 N1 2.429(4) . ?
Cl1 C2 1.742(5) . ?
Cl2 C3 1.726(5) . ?
Cl3 C4 1.731(5) . ?
Cl4 C5 1.724(5) . ?
Cl5 C6 1.739(4) . ?
Cl6 C8 1.750(5) . ?
Cl7 C9 1.723(5) . ?
Cl8 C10 1.726(5) . ?
Cl9 C11 1.727(5) . ?
Cl10 C12 1.748(5) . ?
N1 C18 1.462(6) . ?
N1 C13 1.465(6) . ?
N1 H1 1 . ?
N2 C15 1.471(6) . ?
N2 C14 1.484(7) . ?
N2 H2 1 . ?
N3 C16 1.466(6) . ?
N3 C17 1.480(6) . ?
N3 H3 1 . ?
C1 C2 1.403(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.391(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.394(6) . ?
C7 C8 1.406(6) . ?
C7 C12 1.408(6) . ?
C8 C9 1.389(6) . ?
C9 C10 1.400(7) . ?
C10 C11 1.393(7) . ?
C11 C12 1.392(7) . ?
C13 C14 1.523(7) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.525(7) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.507(7) . ?
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
N1 H1 Cl8 1 2.89 3.460(4) 116.9 1_556 yes
N2 H2 Cl5 1 2.85 3.458(4) 119.6 2_656 yes
N3 H3 Cl9 1 2.88 3.678(4) 137.3 2_666 yes
N3 H3 Cl10 1 2.83 3.644(4) 138.9 2_666 yes
C15 H15B Cl6 0.99 2.87 3.717(5) 144.3 1_455 yes
C17 H17A Cl2 0.99 2.98 3.735(5) 134.3 1_455 yes
C17 H17B Cl9 0.99 2.95 3.738(5) 137.2 2_666 yes
C18 H18B Cl8 0.99 2.94 3.563(5) 122 1_556 yes
