#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:23:20 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/93/7059393.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_7059393
loop_
_publ_author_name
'Baron, Marco'
'Dall’Anese, Anna'
'Miolato, Alessandro'
'Cairoli, Maddalena L. C.'
'Di Marco, Valerio'
'Graiff, Claudia'
'Pöthig, Alexander'
'Tubaro, Cristina'
_publ_section_title
;
 New homoleptic gold carbene complexes via Ag--Au transmetalation:
 synthesis and application of [Au(diNHC)2]3+ cations as 1H-NMR and UV-vis
 halide sensors
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5343
_journal_page_last               5353
_journal_paper_doi               10.1039/C9NJ05809E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '2(C10 H14 Au0.5 N4 O), 3(Cl), 2(C2 H6 O S)'
_chemical_formula_sum            'C24 H40 Au Cl3 N8 O4 S2'
_chemical_formula_weight         872.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                82.052(2)
_cell_angle_beta                 81.090(2)
_cell_angle_gamma                72.743(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2116(7)
_cell_length_b                   11.6009(8)
_cell_length_c                   14.6925(10)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.21
_cell_volume                     1634.24(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.91
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            124019
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.339
_diffrn_reflns_theta_min         2.377
_exptl_absorpt_coefficient_mu    4.918
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5354
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0741 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.7180.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.498
_refine_diff_density_min         -1.599
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00327(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0085P)²+3.8541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0398
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7404
_reflns_number_total             8155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05809e2.cif
_cod_data_source_block           '[au2l42](cl)3'
_cod_depositor_comments
;Adding full bibliography for 7059387--7059393.cif.

 Adding full bibliography for 7059387--7059393.cif.
;
_cod_original_cell_volume        1634.2(2)
_cod_database_code               7059393
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.614
_shelx_estimated_absorpt_t_min   0.272
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C19(H19), C3(H3), C18(H18), C4(H4), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C23(H23A,
 H23B,H23C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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
Au2 Au 0.500000 0.000000 1.000000 0.00833(3) Uani 1 2 d S T P . .
Au1 Au 0.500000 0.500000 0.500000 0.00980(4) Uani 1 2 d S T P . .
Cl2 Cl 0.31243(6) 0.07903(5) 0.21985(4) 0.01777(11) Uani 1 1 d . . . . .
Cl3 Cl 0.17794(6) 0.68386(5) 0.92569(4) 0.01862(11) Uani 1 1 d . . . . .
Cl1 Cl 0.15982(6) 0.61408(5) 0.52047(4) 0.01805(11) Uani 1 1 d . . . . .
S2 S 0.88253(6) 0.46292(6) 0.71596(5) 0.02397(13) Uani 1 1 d . . . . .
S1 S 0.11674(8) -0.02568(6) 0.59318(6) 0.03565(18) Uani 1 1 d . . . . .
O1 O 0.33759(19) 0.12371(15) 0.42325(12) 0.0221(4) Uani 1 1 d . . . . .
H1 H 0.331438 0.105715 0.370934 0.033 Uiso 1 1 calc GR . . . .
O2 O 0.15008(17) 0.43701(14) 0.92356(11) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.155096 0.508326 0.921426 0.025 Uiso 1 1 calc GR . . . .
N3 N 0.41178(19) 0.35460(16) 0.37996(12) 0.0113(3) Uani 1 1 d . . . . .
O3 O 0.1442(2) 0.05852(16) 0.65214(13) 0.0271(4) Uani 1 1 d . . . . .
N8 N 0.62589(18) 0.21435(16) 0.93952(12) 0.0098(3) Uani 1 1 d . . . . .
N7 N 0.40652(18) 0.26999(15) 0.98304(12) 0.0092(3) Uani 1 1 d . . . . .
N5 N 0.27187(18) 0.03020(16) 0.87543(12) 0.0107(3) Uani 1 1 d . . . . .
N4 N 0.56827(19) 0.42941(16) 0.30047(12) 0.0118(3) Uani 1 1 d . . . . .
N1 N 0.5350(2) 0.26850(17) 0.63642(13) 0.0147(4) Uani 1 1 d . . . . .
N6 N 0.23623(18) 0.18065(15) 0.95551(12) 0.0098(3) Uani 1 1 d . . . . .
O4 O 0.8329(2) 0.3996(2) 0.80298(15) 0.0369(5) Uani 1 1 d . . . . .
N2 N 0.3904(2) 0.28352(16) 0.53984(12) 0.0126(4) Uani 1 1 d . . . . .
C17 C 0.5174(2) 0.17230(18) 0.97276(14) 0.0093(4) Uani 1 1 d . . . . .
C9 C 0.5306(2) 0.36319(19) 0.24253(15) 0.0132(4) Uani 1 1 d . . . . .
H9 H 0.566980 0.352937 0.179695 0.016 Uiso 1 1 calc R . . . .
C7 C 0.4940(2) 0.42542(18) 0.38376(14) 0.0111(4) Uani 1 1 d . . . . .
C12 C 0.3343(2) -0.08259(19) 0.83126(16) 0.0145(4) Uani 1 1 d . . . . .
H12A H 0.433686 -0.109681 0.836097 0.022 Uiso 1 1 calc GR . . . .
H12B H 0.319411 -0.068271 0.765850 0.022 Uiso 1 1 calc GR . . . .
H12C H 0.291584 -0.145175 0.862305 0.022 Uiso 1 1 calc GR . . . .
C8 C 0.4324(2) 0.31592(19) 0.29216(15) 0.0137(4) Uani 1 1 d . . . . .
H8 H 0.386564 0.266126 0.271149 0.016 Uiso 1 1 calc R . . . .
C19 C 0.5845(2) 0.34007(19) 0.93016(15) 0.0116(4) Uani 1 1 d . . . . .
H19 H 0.642057 0.391735 0.908791 0.014 Uiso 1 1 calc R . . . .
C11 C 0.3244(2) 0.07171(18) 0.93776(14) 0.0100(4) Uani 1 1 d . . . . .
C1 C 0.4773(2) 0.33878(19) 0.56452(14) 0.0117(4) Uani 1 1 d . . . . .
C3 C 0.4807(3) 0.1706(2) 0.65957(16) 0.0184(5) Uani 1 1 d . . . . .
H3 H 0.503206 0.108719 0.708824 0.022 Uiso 1 1 calc R . . . .
C18 C 0.4469(2) 0.37542(18) 0.95715(15) 0.0114(4) Uani 1 1 d . . . . .
H18 H 0.389174 0.456381 0.958196 0.014 Uiso 1 1 calc R . . . .
C2 C 0.6450(3) 0.2854(2) 0.68246(16) 0.0191(5) Uani 1 1 d . . . . .
H2A H 0.703340 0.325457 0.637811 0.029 Uiso 1 1 calc GR . . . .
H2B H 0.701338 0.206194 0.706652 0.029 Uiso 1 1 calc GR . . . .
H2C H 0.603704 0.335686 0.733602 0.029 Uiso 1 1 calc GR . . . .
C4 C 0.3902(3) 0.1793(2) 0.59958(16) 0.0178(5) Uani 1 1 d . . . . .
H4 H 0.336854 0.125043 0.598255 0.021 Uiso 1 1 calc R . . . .
C10 C 0.6796(2) 0.4879(2) 0.27321(15) 0.0167(4) Uani 1 1 d . . . . .
H10A H 0.751607 0.439348 0.230532 0.025 Uiso 1 1 calc GR . . . .
H10B H 0.719122 0.494197 0.328365 0.025 Uiso 1 1 calc GR . . . .
H10C H 0.642324 0.569213 0.242522 0.025 Uiso 1 1 calc GR . . . .
C20 C 0.7688(2) 0.14160(19) 0.91464(16) 0.0130(4) Uani 1 1 d . . . . .
H20A H 0.817097 0.119039 0.969947 0.020 Uiso 1 1 calc GR . . . .
H20B H 0.816495 0.189248 0.868207 0.020 Uiso 1 1 calc GR . . . .
H20C H 0.768088 0.068063 0.889203 0.020 Uiso 1 1 calc GR . . . .
C5 C 0.3132(2) 0.3285(2) 0.45918(15) 0.0132(4) Uani 1 1 d . . . . .
H5 H 0.241129 0.405953 0.472643 0.016 Uiso 1 1 calc R . . . .
C16 C 0.1583(2) 0.38114(19) 1.01525(15) 0.0129(4) Uani 1 1 d . . . . .
H16A H 0.067302 0.370234 1.042486 0.016 Uiso 1 1 calc R . . . .
H16B H 0.182896 0.433795 1.053410 0.016 Uiso 1 1 calc R . . . .
C13 C 0.1473(2) 0.1114(2) 0.85568(16) 0.0141(4) Uani 1 1 d . . . . .
H13 H 0.089040 0.102210 0.814312 0.017 Uiso 1 1 calc R . . . .
C15 C 0.2659(2) 0.25935(18) 1.01575(14) 0.0097(4) Uani 1 1 d . . . . .
H15 H 0.264706 0.219042 1.080480 0.012 Uiso 1 1 calc R . . . .
C14 C 0.1239(2) 0.2061(2) 0.90601(15) 0.0130(4) Uani 1 1 d . . . . .
H14 H 0.046334 0.275862 0.907302 0.016 Uiso 1 1 calc R . . . .
C6 C 0.2418(2) 0.2379(2) 0.43961(16) 0.0177(4) Uani 1 1 d . . . . .
H6A H 0.173035 0.227067 0.493064 0.021 Uiso 1 1 calc R . . . .
H6B H 0.191940 0.270534 0.384768 0.021 Uiso 1 1 calc R . . . .
C21 C 1.0414(3) 0.3648(2) 0.66935(18) 0.0236(5) Uani 1 1 d . . . . .
H21A H 1.106385 0.341639 0.715696 0.035 Uiso 1 1 calc GR . . . .
H21B H 1.080348 0.406829 0.614127 0.035 Uiso 1 1 calc GR . . . .
H21C H 1.024752 0.291884 0.652577 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.9544(3) 0.5719(3) 0.74920(19) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.879540 0.640083 0.772290 0.039 Uiso 1 1 calc GR . . . .
H22B H 1.009583 0.601371 0.695472 0.039 Uiso 1 1 calc GR . . . .
H22C H 1.013261 0.533746 0.798042 0.039 Uiso 1 1 calc GR . . . .
C24 C 0.2796(3) -0.1296(3) 0.5609(2) 0.0369(7) Uani 1 1 d . . . . .
H24A H 0.338284 -0.086430 0.519537 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.265955 -0.193152 0.528942 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.324272 -0.166471 0.616473 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.0484(4) -0.1319(4) 0.6711(3) 0.0713(16) Uani 1 1 d . . . . .
H23A H 0.109740 -0.167405 0.719032 0.107 Uiso 1 1 calc GR . . . .
H23B H 0.041511 -0.196232 0.636967 0.107 Uiso 1 1 calc GR . . . .
H23C H -0.043501 -0.090251 0.700196 0.107 Uiso 1 1 calc GR . . . .
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C17 Au2 C17 180.0 2_657 . ?
C17 Au2 C11 83.40(8) . . ?
C17 Au2 C11 83.40(8) 2_657 2_657 ?
C17 Au2 C11 96.60(8) 2_657 . ?
C17 Au2 C11 96.60(8) . 2_657 ?
C11 Au2 C11 180.0 . 2_657 ?
C7 Au1 C7 180.00(12) . 2_666 ?
C7 Au1 C1 96.75(8) 2_666 . ?
C7 Au1 C1 83.25(8) . . ?
C7 Au1 C1 83.25(8) 2_666 2_666 ?
C7 Au1 C1 96.75(8) . 2_666 ?
C1 Au1 C1 180.0 2_666 . ?
O4 S2 C21 107.66(13) . . ?
O4 S2 C22 106.33(13) . . ?
C21 S2 C22 96.75(13) . . ?
O3 S1 C24 106.21(14) . . ?
O3 S1 C23 106.21(16) . . ?
C24 S1 C23 96.15(17) . . ?
C7 N3 C8 109.98(18) . . ?
C7 N3 C5 122.75(17) . . ?
C8 N3 C5 127.24(18) . . ?
C17 N8 C19 109.84(17) . . ?
C17 N8 C20 126.70(17) . . ?
C19 N8 C20 123.45(17) . . ?
C17 N7 C18 109.67(17) . . ?
C17 N7 C15 122.52(17) . . ?
C18 N7 C15 127.80(17) . . ?
C11 N5 C12 126.72(18) . . ?
C11 N5 C13 109.94(17) . . ?
C13 N5 C12 123.34(18) . . ?
C9 N4 C10 123.32(18) . . ?
C7 N4 C9 109.98(18) . . ?
C7 N4 C10 126.60(18) . . ?
C1 N1 C3 109.85(19) . . ?
C1 N1 C2 126.66(19) . . ?
C3 N1 C2 123.40(19) . . ?
C11 N6 C15 122.11(17) . . ?
C11 N6 C14 110.14(17) . . ?
C14 N6 C15 127.67(17) . . ?
C1 N2 C4 109.86(19) . . ?
C1 N2 C5 123.27(17) . . ?
C4 N2 C5 126.84(18) . . ?
N8 C17 Au2 131.46(15) . . ?
N8 C17 N7 106.78(17) . . ?
N7 C17 Au2 121.67(15) . . ?
C8 C9 N4 107.19(18) . . ?
N3 C7 Au1 123.40(15) . . ?
N4 C7 Au1 130.10(15) . . ?
N4 C7 N3 106.45(18) . . ?
C9 C8 N3 106.38(19) . . ?
C18 C19 N8 107.17(18) . . ?
N5 C11 Au2 131.59(15) . . ?
N5 C11 N6 106.39(17) . . ?
N6 C11 Au2 122.02(15) . . ?
N1 C1 Au1 130.92(16) . . ?
N1 C1 N2 106.36(18) . . ?
N2 C1 Au1 122.70(15) . . ?
C4 C3 N1 107.6(2) . . ?
C19 C18 N7 106.52(18) . . ?
C3 C4 N2 106.3(2) . . ?
N3 C5 C6 112.29(17) . . ?
N2 C5 N3 107.42(17) . . ?
N2 C5 C6 111.45(18) . . ?
O2 C16 C15 110.16(17) . . ?
C14 C13 N5 107.43(19) . . ?
N7 C15 C16 112.44(17) . . ?
N6 C15 N7 107.37(16) . . ?
N6 C15 C16 111.05(17) . . ?
C13 C14 N6 106.06(18) . . ?
O1 C6 C5 111.73(19) . . ?
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
Au2 C17 2.038(2) 2_657 ?
Au2 C17 2.038(2) . ?
Au2 C11 2.039(2) 2_657 ?
Au2 C11 2.039(2) . ?
Au1 C7 2.035(2) 2_666 ?
Au1 C7 2.035(2) . ?
Au1 C1 2.037(2) 2_666 ?
Au1 C1 2.037(2) . ?
S2 O4 1.481(2) . ?
S2 C21 1.781(3) . ?
S2 C22 1.790(3) . ?
S1 O3 1.5017(18) . ?
S1 C24 1.780(3) . ?
S1 C23 1.786(4) . ?
O1 C6 1.420(3) . ?
O2 C16 1.415(3) . ?
N3 C7 1.349(3) . ?
N3 C8 1.389(3) . ?
N3 C5 1.477(3) . ?
N8 C17 1.338(3) . ?
N8 C19 1.386(3) . ?
N8 C20 1.472(3) . ?
N7 C17 1.350(3) . ?
N7 C18 1.390(3) . ?
N7 C15 1.478(3) . ?
N5 C12 1.467(3) . ?
N5 C11 1.336(3) . ?
N5 C13 1.385(3) . ?
N4 C9 1.386(3) . ?
N4 C7 1.339(3) . ?
N4 C10 1.468(3) . ?
N1 C1 1.340(3) . ?
N1 C3 1.386(3) . ?
N1 C2 1.470(3) . ?
N6 C11 1.349(3) . ?
N6 C15 1.476(3) . ?
N6 C14 1.389(3) . ?
N2 C1 1.353(3) . ?
N2 C4 1.393(3) . ?
N2 C5 1.474(3) . ?
C9 C8 1.352(3) . ?
C19 C18 1.353(3) . ?
C3 C4 1.347(3) . ?
C5 C6 1.523(3) . ?
C16 C15 1.511(3) . ?
C13 C14 1.351(3) . ?
