# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2003210'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;

_audit_creation_date             2020-05-05T19:47:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        rd36mn49
_chemical_formula_moiety         'C18 H15 Au Cl10 N3 Tl'
_chemical_formula_sum            'C18 H15 Au Cl10 N3 Tl'
_chemical_formula_weight         1029.17

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8906(14)
_cell_length_b                   10.6441(15)
_cell_length_c                   13.108(2)
_cell_angle_alpha                86.361(5)
_cell_angle_beta                 87.662(5)
_cell_angle_gamma                73.880(5)
_cell_volume                     1322.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    7044
_cell_measurement_theta_min      3.31
_cell_measurement_theta_max      27.35
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.607
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.098
_exptl_crystal_density_diffrn    2.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    12.649
_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_absorpt_correction_T_min  0.0651
_exptl_absorpt_correction_T_max  0.3416

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      105(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0987
_diffrn_reflns_number            26098
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.024
_diffrn_reflns_theta_max         27.894
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6265
_reflns_number_gt                4332
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6265
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.464
_refine_diff_density_min         -1.966
_refine_diff_density_rms         0.303

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2003212'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;

_audit_creation_date             2020-05-04T18:49:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H15 Ag Au Cl10 N3'
_chemical_formula_sum            'C18 H15 Ag Au Cl10 N3'
_chemical_formula_weight         932.67

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9202(7)
_cell_length_b                   11.8246(8)
_cell_length_c                   13.9123(11)
_cell_angle_alpha                107.085(2)
_cell_angle_beta                 100.045(3)
_cell_angle_gamma                106.406(2)
_cell_volume                     1291.47(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      3.002
_cell_measurement_theta_max      27.92
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.482
_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_absorpt_correction_T_min  0.1583
_exptl_absorpt_correction_T_max  0.5586
_shelx_estimated_absorpt_T_min   0.162
_shelx_estimated_absorpt_T_max   0.754

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_number            26368
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.002
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             6159
_reflns_number_gt                5298
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+2.7536P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00123(15)
_refine_ls_number_reflns         6159
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.194

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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



# END of CIF
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2003211'
loop_
_audit_author_name
_audit_author_address
'Maria Elena Olmos'
;University of La Rioja
Spain
;
_audit_update_record             
;
2020-05-11 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_shelx               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: In spite of this high value, due to the overall poor quality of the data due to the crystal quality, the final R values are correct and the final structure is of high accuracy.
;
# Added during the CSD deposition process: Monday 11 May 2020 12:18 PM
# end Validation Reply Form


_audit_creation_date             2020-05-05T16:06:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C18 H15 Ag Au F10 N3'
_chemical_formula_sum            'C18 H15 Ag Au F10 N3'
_chemical_formula_weight         768.17

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.744(3)
_cell_length_b                   8.6609(10)
_cell_length_c                   20.843(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.049(5)
_cell_angle_gamma                90
_cell_volume                     4051.5(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    3255
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      24.44
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.709
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.061
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
        wR2(int) was 0.1374 before and 0.0777 after correction.
        The Ratio of minimum to maximum transmission is 0.6289.
        The λ/2 correction factor is Not present.
;
_exptl_absorpt_correction_T_min  0.4688
_exptl_absorpt_correction_T_max  0.7454
_shelx_estimated_absorpt_T_min   0.067
_shelx_estimated_absorpt_T_max   0.631

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.2373
_diffrn_reflns_av_unetI/netI     0.1285
_diffrn_reflns_number            27708
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             4143
_reflns_number_gt                2645
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0192P)²+14.8239P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     299
_refine_ls_number_restraints     301
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.288

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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_
_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 0.5 0.78366(6) 0.25 0.01540(17) Uani 1 2 d S T P . .
Ag1 Ag 0.58859(4) 0.96392(8) 0.33279(4) 0.0189(2) Uani 1 1 d . . . . .
F1 F 0.4362(3) 0.9578(7) 0.3440(3) 0.0334(16) Uani 1 1 d . . . . .
F2 F 0.3379(3) 0.8859(9) 0.3746(3) 0.051(2) Uani 1 1 d . . . . .
F3 F 0.2621(3) 0.6661(8) 0.3028(4) 0.056(2) Uani 1 1 d . . . . .
F4 F 0.2837(3) 0.5242(7) 0.1966(4) 0.0442(19) Uani 1 1 d . . . . .
F5 F 0.3783(2) 0.5979(6) 0.1625(3) 0.0277(14) Uani 1 1 d . . . . .
N1 N 0.5653(3) 1.1491(8) 0.4009(4) 0.0151(19) Uani 1 1 d . . . . .
H1 H 0.524615 1.190858 0.376774 0.018 Uiso 1 1 calc R U . . .
N2 N 0.6833(3) 1.0751(9) 0.3970(4) 0.024(2) Uani 1 1 d . . . . .
H2 H 0.70595 1.099771 0.365395 0.029 Uiso 1 1 calc R U . . .
N3 N 0.6174(4) 0.8482(9) 0.4470(4) 0.020(2) Uani 1 1 d . . . . .
H3 H 0.613696 0.733224 0.44348 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4125(4) 0.7806(11) 0.2513(5) 0.0143(19) Uani 1 1 d . U . . .
C2 C 0.3988(5) 0.8497(12) 0.3051(6) 0.021(2) Uani 1 1 d . U . . .
C3 C 0.3496(5) 0.8176(13) 0.3222(6) 0.028(2) Uani 1 1 d . U . . .
C4 C 0.3108(5) 0.7065(13) 0.2852(6) 0.029(2) Uani 1 1 d . U . . .
C5 C 0.3206(5) 0.6358(11) 0.2310(6) 0.024(2) Uani 1 1 d . U . . .
C6 C 0.3710(4) 0.6732(10) 0.2151(6) 0.017(2) Uani 1 1 d . U . . .
C13 C 0.5709(4) 0.9123(11) 0.4709(5) 0.023(2) Uani 1 1 d . . . . .
H13A H 0.578711 0.880306 0.51862 0.027 Uiso 1 1 calc R U . . .
H13B H 0.532043 0.86792 0.443576 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5665(4) 1.0847(11) 0.4670(5) 0.018(2) Uani 1 1 d . . . . .
H14A H 0.529906 1.117119 0.476115 0.022 Uiso 1 1 calc R U . . .
H14B H 0.600964 1.129177 0.503027 0.022 Uiso 1 1 calc R U . . .
C15 C 0.6095(4) 1.2714(11) 0.4063(6) 0.023(3) Uani 1 1 d . . . . .
H15A H 0.604698 1.350675 0.438398 0.027 Uiso 1 1 calc R U . . .
H15B H 0.600684 1.321305 0.361404 0.027 Uiso 1 1 calc R U . . .
C16 C 0.6737(4) 1.2187(11) 0.4298(6) 0.022(2) Uani 1 1 d . . . . .
H16A H 0.69868 1.30137 0.420244 0.026 Uiso 1 1 calc R U . . .
H16B H 0.687013 1.202823 0.479554 0.026 Uiso 1 1 calc R U . . .
C17 C 0.7134(5) 0.9545(11) 0.4416(6) 0.029(3) Uani 1 1 d . . . . .
H17A H 0.752307 0.993685 0.471274 0.035 Uiso 1 1 calc R U . . .
H17B H 0.721248 0.868849 0.414193 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6790(4) 0.8920(12) 0.4855(5) 0.028(3) Uani 1 1 d . . . . .
H18A H 0.70009 0.800526 0.510503 0.034 Uiso 1 1 calc R U . . .
H18B H 0.678218 0.971358 0.519447 0.034 Uiso 1 1 calc R U . . .
Au2 Au 0.5 1.39083(6) 0.25 0.01560(17) Uani 1 2 d S T P . .
F6 F 0.5189(2) 1.5757(6) 0.3877(3) 0.0223(13) Uani 1 1 d . . . . .
F7 F 0.4528(2) 1.6062(6) 0.4686(3) 0.0272(15) Uani 1 1 d . . . . .
F8 F 0.3519(3) 1.4408(7) 0.4463(3) 0.0344(17) Uani 1 1 d . . . . .
F9 F 0.3156(3) 1.2448(7) 0.3388(3) 0.0383(18) Uani 1 1 d . . . . .
F10 F 0.3797(3) 1.2179(6) 0.2542(3) 0.0278(15) Uani 1 1 d . . . . .
C7 C 0.4526(4) 1.3930(11) 0.3163(5) 0.013(2) Uani 1 1 d . . . . .
C8 C 0.4683(4) 1.4897(10) 0.3724(5) 0.012(2) Uani 1 1 d . . . . .
C9 C 0.4356(4) 1.5065(10) 0.4162(5) 0.015(2) Uani 1 1 d . . . . .
C10 C 0.3849(4) 1.4239(11) 0.4047(5) 0.019(2) Uani 1 1 d . . . . .
C11 C 0.3660(5) 1.3244(11) 0.3509(6) 0.019(2) Uani 1 1 d . . . . .
C12 C 0.4007(5) 1.3128(11) 0.3083(6) 0.019(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 2.087(9) . ?
Au1 C1 2.087(9) 2_655 ?
Au1 Ag1 2.7331(9) 2_655 ?
Au1 Ag1 2.7331(9) . ?
Ag1 N1 2.324(8) . ?
Ag1 C1 2.359(9) 2_655 ?
Ag1 N2 2.411(8) . ?
Ag1 N3 2.464(8) . ?
Ag1 F10 3.095(6) 2_655 ?
F1 C2 1.361(12) . ?
F2 C3 1.349(12) . ?
F3 C4 1.367(12) . ?
F4 C5 1.343(12) . ?
F5 C6 1.336(11) . ?
N1 C15 1.469(11) . ?
N1 C14 1.478(12) . ?
N1 H1 1 . ?
N2 C17 1.425(12) . ?
N2 C16 1.472(12) . ?
N2 H2 1 . ?
N3 C13 1.462(11) . ?
N3 C18 1.470(12) . ?
N3 H3 1 . ?
C1 C6 1.386(13) . ?
C1 C2 1.398(14) . ?
C2 C3 1.358(14) . ?
C3 C4 1.380(15) . ?
C4 C5 1.369(15) . ?
C5 C6 1.382(13) . ?
C13 C14 1.497(13) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.512(13) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.513(13) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
Au2 C7 2.048(9) . ?
Au2 C7 2.048(9) 2_655 ?
F6 C8 1.361(10) . ?
F7 C9 1.347(10) . ?
F8 C10 1.354(10) . ?
F9 C11 1.331(11) . ?
F10 C12 1.352(11) . ?
C7 C12 1.377(13) . ?
C7 C8 1.386(12) . ?
C8 C9 1.386(13) . ?
C9 C10 1.354(13) . ?
C10 C11 1.368(13) . ?
C11 C12 1.398(14) . ?

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
C1 Au1 C1 178.6(5) . 2_655 ?
C1 Au1 Ag1 56.7(3) . 2_655 ?
C1 Au1 Ag1 124.3(3) 2_655 2_655 ?
C1 Au1 Ag1 124.3(3) . . ?
C1 Au1 Ag1 56.7(3) 2_655 . ?
Ag1 Au1 Ag1 110.33(4) 2_655 . ?
N1 Ag1 C1 166.2(3) . 2_655 ?
N1 Ag1 N2 75.5(3) . . ?
C1 Ag1 N2 117.6(3) 2_655 . ?
N1 Ag1 N3 74.8(3) . . ?
C1 Ag1 N3 112.1(3) 2_655 . ?
N2 Ag1 N3 73.2(3) . . ?
N1 Ag1 Au1 119.49(19) . . ?
C1 Ag1 Au1 47.7(2) 2_655 . ?
N2 Ag1 Au1 164.79(19) . . ?
N3 Ag1 Au1 106.93(19) . . ?
N1 Ag1 F10 91.1(2) . 2_655 ?
C1 Ag1 F10 89.3(3) 2_655 2_655 ?
N2 Ag1 F10 71.4(2) . 2_655 ?
N3 Ag1 F10 144.2(2) . 2_655 ?
Au1 Ag1 F10 108.68(12) . 2_655 ?
C15 N1 C14 113.8(8) . . ?
C15 N1 Ag1 103.8(6) . . ?
C14 N1 Ag1 111.9(5) . . ?
C15 N1 H1 109.1 . . ?
C14 N1 H1 109.1 . . ?
Ag1 N1 H1 109.1 . . ?
C17 N2 C16 116.0(9) . . ?
C17 N2 Ag1 104.3(6) . . ?
C16 N2 Ag1 109.7(6) . . ?
C17 N2 H2 108.9 . . ?
C16 N2 H2 108.9 . . ?
Ag1 N2 H2 108.9 . . ?
C13 N3 C18 116.2(8) . . ?
C13 N3 Ag1 99.9(6) . . ?
C18 N3 Ag1 109.6(6) . . ?
C13 N3 H3 110.2 . . ?
C18 N3 H3 110.2 . . ?
Ag1 N3 H3 110.2 . . ?
C6 C1 C2 114.5(10) . . ?
C6 C1 Au1 122.3(7) . . ?
C2 C1 Au1 119.9(8) . . ?
C6 C1 Ag1 102.3(7) . 2_655 ?
C2 C1 Ag1 111.0(7) . 2_655 ?
Au1 C1 Ag1 75.6(3) . 2_655 ?
C3 C2 F1 115.8(10) . . ?
C3 C2 C1 124.6(11) . . ?
F1 C2 C1 119.6(10) . . ?
F2 C3 C2 123.1(11) . . ?
F2 C3 C4 118.8(11) . . ?
C2 C3 C4 118.1(11) . . ?
F3 C4 C5 119.5(11) . . ?
F3 C4 C3 119.8(11) . . ?
C5 C4 C3 120.7(11) . . ?
F4 C5 C4 120.5(10) . . ?
F4 C5 C6 120.3(10) . . ?
C4 C5 C6 119.1(11) . . ?
F5 C6 C5 116.0(9) . . ?
F5 C6 C1 121.0(9) . . ?
C5 C6 C1 123.0(10) . . ?
N3 C13 C14 114.0(8) . . ?
N3 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N3 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.6 . . ?
N1 C14 C13 114.0(8) . . ?
N1 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
N1 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N1 C15 C16 115.3(8) . . ?
N1 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
N1 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
N2 C16 C15 113.4(8) . . ?
N2 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 C18 113.7(8) . . ?
N2 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N3 C18 C17 113.5(9) . . ?
N3 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C7 Au2 C7 179.0(5) . 2_655 ?
C7 Au2 F5 78.4(3) . 1_565 ?
C7 Au2 F5 101.1(3) 2_655 1_565 ?
C12 C7 C8 113.1(9) . . ?
C12 C7 Au2 125.5(8) . . ?
C8 C7 Au2 121.2(7) . . ?
F6 C8 C9 115.5(8) . . ?
F6 C8 C7 120.2(9) . . ?
C9 C8 C7 124.4(9) . . ?
F7 C9 C10 119.9(9) . . ?
F7 C9 C8 121.1(9) . . ?
C10 C9 C8 119.0(9) . . ?
C9 C10 F8 119.8(9) . . ?
C9 C10 C11 120.9(10) . . ?
F8 C10 C11 119.3(9) . . ?
F9 C11 C10 121.0(10) . . ?
F9 C11 C12 121.4(10) . . ?
C10 C11 C12 117.5(9) . . ?
F10 C12 C7 118.6(10) . . ?
F10 C12 C11 116.2(9) . . ?
C7 C12 C11 125.2(10) . . ?

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
N2 H2 F3 1 2.22 3.221(10) 174.8 3 yes
N3 H3 F5 1 2.56 3.172(10) 119.2 2_655 yes
N3 H3 F6 1 2.56 3.267(10) 127.3 1_545 yes
C14 H14B F2 0.99 2.49 3.350(11) 144.8 5_676 yes
C15 H15B F5 0.99 2.53 3.226(11) 127.3 2_665 yes
C17 H17A F8 0.99 2.62 3.260(11) 122.3 3_545 yes
C15 H15B Au2 0.99 2.8 3.594(11) 137.5 . yes



# END of CIF
_exptl_crystal_preparation       Luminescent
