#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:14:13 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/40/7134081.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_7134081
loop_
_publ_author_name
'Chakraborty, Supratim'
'Gorski, Aleksander'
'Danylyuk, Oksana'
'Niemirowicz-Laskowska, Katarzyna'
'Car, Halina'
'Michalak, Michał'
_publ_section_title
;
 NHC-Au-xanthate complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1697
_journal_page_last               1700
_journal_paper_doi               10.1039/d4cc05193a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C30 H43 Au N2 O S2'
_chemical_formula_sum            'C30 H43 Au N2 O S2'
_chemical_formula_weight         708.75
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-30 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                95.845(1)
_cell_angle_beta                 90.495(2)
_cell_angle_gamma                102.376(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8420(3)
_cell_length_b                   10.6160(2)
_cell_length_c                   16.0070(2)
_cell_measurement_reflns_used    15803
_cell_measurement_temperature    250.0(1)
_cell_measurement_theta_max      29.7210
_cell_measurement_theta_min      2.5100
_cell_volume                     1624.30(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250.0(1)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26953
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.107
_diffrn_reflns_theta_min         1.975
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.680
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.564
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         26953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0817P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20819
_reflns_number_total             26953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05193a3.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7134079--7134090.cif.'
_cod_database_code               7134081
_shelx_shelxl_version_number     2019/3
_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_min   0.316
_shelx_estimated_absorpt_t_max   0.604
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
Au1 Au 0.02759(2) -0.11884(2) 0.23060(2) 0.03573(9) Uani 1 1 d . . . . .
S1 S -0.21031(17) -0.1545(2) 0.22241(13) 0.0565(5) Uani 1 1 d . . . . .
S2 S -0.4446(2) -0.3388(3) 0.2843(2) 0.0961(9) Uani 1 1 d . . . . .
N1 N 0.3145(5) -0.0277(5) 0.3046(3) 0.0378(12) Uani 1 1 d . . . . .
N2 N 0.3173(5) -0.0894(5) 0.1714(3) 0.0339(11) Uani 1 1 d . . . . .
O1 O -0.1812(6) -0.3493(6) 0.2984(5) 0.083(2) Uani 1 1 d . . . . .
C1 C 0.2361(6) -0.0759(6) 0.2361(4) 0.0320(12) Uani 1 1 d . . . . .
C2 C 0.4658(6) 0.0004(7) 0.2880(4) 0.0456(16) Uani 1 1 d . . . . .
H2A H 0.516172 -0.046200 0.322899 0.055 Uiso 1 1 calc R U . . .
H2B H 0.506548 0.093537 0.297696 0.055 Uiso 1 1 calc R U . . .
C3 C 0.4667(6) -0.0496(7) 0.1951(4) 0.0424(15) Uani 1 1 d . . . . .
H3A H 0.514118 0.018938 0.162163 0.051 Uiso 1 1 calc R U . . .
H3B H 0.512337 -0.123238 0.187131 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2637(7) 0.0077(7) 0.3861(4) 0.0413(15) Uani 1 1 d . . . . .
C5 C 0.2574(8) -0.0793(7) 0.4462(4) 0.0498(17) Uani 1 1 d . . . . .
C6 C 0.2096(10) -0.0408(10) 0.5253(5) 0.069(2) Uani 1 1 d . . . . .
H6 H 0.204348 -0.095991 0.567994 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1705(10) 0.0759(10) 0.5415(5) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.137955 0.099202 0.594651 0.086 Uiso 1 1 calc R U . . .
C8 C 0.1787(9) 0.1584(9) 0.4802(5) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.152258 0.238090 0.492490 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2251(8) 0.1277(7) 0.4006(5) 0.0518(18) Uani 1 1 d . . . . .
C10 C 0.2929(9) -0.2094(8) 0.4286(5) 0.0561(19) Uani 1 1 d . . . . .
H10 H 0.336950 -0.211004 0.373294 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1588(11) -0.3160(9) 0.4202(8) 0.094(3) Uani 1 1 d . . . . .
H11A H 0.182436 -0.400147 0.408839 0.141 Uiso 1 1 calc R U . . .
H11B H 0.108828 -0.313276 0.472083 0.141 Uiso 1 1 calc R U . . .
H11C H 0.100618 -0.301966 0.374340 0.141 Uiso 1 1 calc R U . . .
C12 C 0.3959(11) -0.2364(11) 0.4915(7) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.413881 -0.322017 0.476256 0.141 Uiso 1 1 calc R U . . .
H12B H 0.482175 -0.171923 0.491480 0.141 Uiso 1 1 calc R U . . .
H12C H 0.357677 -0.232717 0.547152 0.141 Uiso 1 1 calc R U . . .
C13 C 0.2325(9) 0.2207(8) 0.3347(6) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.264221 0.179695 0.282304 0.074 Uiso 1 1 calc R U . . .
C14 C 0.3378(12) 0.3467(10) 0.3609(8) 0.107(4) Uani 1 1 d . . . . .
H14A H 0.340697 0.404748 0.317616 0.161 Uiso 1 1 calc R U . . .
H14B H 0.310658 0.387328 0.413291 0.161 Uiso 1 1 calc R U . . .
H14C H 0.429192 0.328086 0.368434 0.161 Uiso 1 1 calc R U . . .
C15 C 0.0914(11) 0.2482(10) 0.3164(7) 0.089(3) Uani 1 1 d . . . . .
H15A H 0.099613 0.308205 0.273913 0.134 Uiso 1 1 calc R U . . .
H15B H 0.027158 0.167936 0.296108 0.134 Uiso 1 1 calc R U . . .
H15C H 0.056811 0.286254 0.367362 0.134 Uiso 1 1 calc R U . . .
C16 C 0.2717(6) -0.1311(6) 0.0859(4) 0.0343(13) Uani 1 1 d . . . . .
C17 C 0.2610(6) -0.0366(6) 0.0334(4) 0.0366(13) Uani 1 1 d . . . . .
C18 C 0.2241(8) -0.0778(8) -0.0516(4) 0.0497(17) Uani 1 1 d . . . . .
H18 H 0.217204 -0.016581 -0.089055 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1979(8) -0.2079(8) -0.0801(5) 0.0556(19) Uani 1 1 d . . . . .
H19 H 0.173707 -0.234764 -0.137055 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2068(8) -0.2991(8) -0.0261(5) 0.055(2) Uani 1 1 d . . . . .
H20 H 0.185687 -0.387422 -0.046647 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2462(7) -0.2635(6) 0.0580(4) 0.0425(15) Uani 1 1 d . . . . .
C22 C 0.2551(8) -0.3656(7) 0.1162(5) 0.0568(19) Uani 1 1 d . . . . .
H22 H 0.297577 -0.319561 0.170200 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3488(11) -0.4566(9) 0.0831(7) 0.089(3) Uani 1 1 d . . . . .
H23A H 0.351149 -0.519943 0.122354 0.134 Uiso 1 1 calc R U . . .
H23B H 0.312269 -0.500854 0.028926 0.134 Uiso 1 1 calc R U . . .
H23C H 0.442257 -0.406465 0.076986 0.134 Uiso 1 1 calc R U . . .
C24 C 0.1123(11) -0.4428(9) 0.1348(8) 0.091(3) Uani 1 1 d . . . . .
H24A H 0.121992 -0.507071 0.172067 0.136 Uiso 1 1 calc R U . . .
H24B H 0.057779 -0.384790 0.161358 0.136 Uiso 1 1 calc R U . . .
H24C H 0.065663 -0.486030 0.082677 0.136 Uiso 1 1 calc R U . . .
C25 C 0.2841(7) 0.1055(6) 0.0649(4) 0.0426(15) Uani 1 1 d . . . . .
H25 H 0.315630 0.115690 0.124563 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3972(8) 0.1886(7) 0.0171(5) 0.060(2) Uani 1 1 d . . . . .
H26A H 0.408888 0.278931 0.039064 0.090 Uiso 1 1 calc R U . . .
H26B H 0.484240 0.161222 0.023879 0.090 Uiso 1 1 calc R U . . .
H26C H 0.370376 0.178243 -0.042099 0.090 Uiso 1 1 calc R U . . .
C27 C 0.1487(9) 0.1523(8) 0.0611(7) 0.075(3) Uani 1 1 d . . . . .
H27A H 0.165619 0.243646 0.081523 0.112 Uiso 1 1 calc R U . . .
H27B H 0.113018 0.139744 0.003469 0.112 Uiso 1 1 calc R U . . .
H27C H 0.081011 0.103228 0.095859 0.112 Uiso 1 1 calc R U . . .
C28 C -0.2773(8) -0.2914(8) 0.2699(5) 0.058(2) Uani 1 1 d . . . . .
C29 C -0.2227(12) -0.4720(10) 0.3444(9) 0.102(4) Uani 1 1 d . . . . .
H29A H -0.151061 -0.475305 0.386470 0.123 Uiso 1 1 calc R U . . .
H29B H -0.311307 -0.474143 0.372276 0.123 Uiso 1 1 calc R U . . .
C30 C -0.2349(18) -0.5732(14) 0.2825(11) 0.169(8) Uani 1 1 d . . . . .
H30A H -0.261047 -0.654530 0.306911 0.254 Uiso 1 1 calc R U . . .
H30B H -0.305657 -0.567723 0.241260 0.254 Uiso 1 1 calc R U . . .
H30C H -0.146448 -0.568877 0.255363 0.254 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 0.0000 0.0000 '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'
Au Au -2.0133 8.8022 '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'
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 S1 176.31(17) . . ?
C28 S1 Au1 108.3(3) . . ?
C1 N1 C4 125.6(5) . . ?
C1 N1 C2 112.8(5) . . ?
C4 N1 C2 121.3(5) . . ?
C1 N2 C16 126.2(5) . . ?
C1 N2 C3 112.6(5) . . ?
C16 N2 C3 121.1(5) . . ?
C28 O1 C29 121.1(7) . . ?
N1 C1 N2 109.5(5) . . ?
N1 C1 Au1 125.3(4) . . ?
N2 C1 Au1 125.2(4) . . ?
N1 C2 C3 102.0(5) . . ?
N2 C3 C2 102.9(5) . . ?
C5 C4 C9 123.8(6) . . ?
C5 C4 N1 117.7(6) . . ?
C9 C4 N1 118.5(6) . . ?
C4 C5 C6 116.2(7) . . ?
C4 C5 C10 123.2(6) . . ?
C6 C5 C10 120.6(7) . . ?
C7 C6 C5 121.5(8) . . ?
C8 C7 C6 120.1(7) . . ?
C7 C8 C9 122.0(8) . . ?
C8 C9 C4 116.4(8) . . ?
C8 C9 C13 120.5(7) . . ?
C4 C9 C13 123.1(6) . . ?
C5 C10 C12 114.1(8) . . ?
C5 C10 C11 109.8(7) . . ?
C12 C10 C11 111.7(8) . . ?
C9 C13 C15 111.5(7) . . ?
C9 C13 C14 111.0(8) . . ?
C15 C13 C14 110.4(8) . . ?
C17 C16 C21 123.1(6) . . ?
C17 C16 N2 118.0(5) . . ?
C21 C16 N2 118.8(6) . . ?
C16 C17 C18 117.6(6) . . ?
C16 C17 C25 122.6(6) . . ?
C18 C17 C25 119.7(6) . . ?
C19 C18 C17 120.0(7) . . ?
C20 C19 C18 120.8(7) . . ?
C19 C20 C21 121.6(7) . . ?
C20 C21 C16 116.8(7) . . ?
C20 C21 C22 120.6(6) . . ?
C16 C21 C22 122.6(6) . . ?
C21 C22 C24 111.8(7) . . ?
C21 C22 C23 112.6(7) . . ?
C24 C22 C23 110.5(7) . . ?
C17 C25 C27 110.7(6) . . ?
C17 C25 C26 112.0(6) . . ?
C27 C25 C26 110.9(7) . . ?
O1 C28 S2 123.7(6) . . ?
O1 C28 S1 114.1(6) . . ?
S2 C28 S1 122.0(5) . . ?
C30 C29 O1 104.8(12) . . ?
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 2.004(6) . ?
Au1 S1 2.291(2) . ?
S1 C28 1.717(9) . ?
S2 C28 1.641(8) . ?
N1 C1 1.327(8) . ?
N1 C4 1.443(8) . ?
N1 C2 1.487(8) . ?
N2 C1 1.329(7) . ?
N2 C16 1.433(8) . ?
N2 C3 1.476(7) . ?
O1 C28 1.333(10) . ?
O1 C29 1.543(12) . ?
C2 C3 1.528(9) . ?
C4 C5 1.393(10) . ?
C4 C9 1.405(10) . ?
C5 C6 1.407(11) . ?
C5 C10 1.495(11) . ?
C6 C7 1.375(13) . ?
C7 C8 1.371(13) . ?
C8 C9 1.388(10) . ?
C9 C13 1.508(11) . ?
C10 C12 1.513(12) . ?
C10 C11 1.539(12) . ?
C13 C15 1.512(12) . ?
C13 C14 1.523(13) . ?
C16 C17 1.392(9) . ?
C16 C21 1.399(9) . ?
C17 C18 1.407(9) . ?
C17 C25 1.509(9) . ?
C18 C19 1.378(11) . ?
C19 C20 1.377(11) . ?
C20 C21 1.390(10) . ?
C21 C22 1.515(10) . ?
C22 C24 1.516(11) . ?
C22 C23 1.533(11) . ?
C25 C27 1.521(10) . ?
C25 C26 1.528(10) . ?
C29 C30 1.369(17) . ?
