#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:02:32 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718358.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_7718358
loop_
_publ_author_name
'Brown, Ryan K.'
'Bunyan, Joseph N.'
'Agrawal, Ashi'
'Li, Guoyu'
'Dautoras, Dominykas'
'Sarker, Jagodish C.'
'Keat, Terng Tor'
'Hicks, Thomas'
'Hogarth, Graeme'
'Pugh, David'
_publ_section_title
;
 A revised understanding of the speciation of gold(III) dithiocarbamate
 complexes in solution.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7627
_journal_page_last               7640
_journal_paper_doi               10.1039/d5dt00240k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C3 H6 Au Br2 N S2'
_chemical_formula_sum            'C3 H6 Au Br2 N S2'
_chemical_formula_weight         476.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-29 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.353(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.7854(3)
_cell_length_b                   6.8958(2)
_cell_length_c                   10.2472(4)
_cell_measurement_reflns_used    11173
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      38.1510
_cell_measurement_theta_min      2.0900
_cell_volume                     455.09(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.127a 64-bit (release 16-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  24.00   0.50    3.00    --  -25.99  77.00  90.00  140
  2  ω     21.00  52.00   0.50    3.00    --  -25.99  19.00 -30.00   62
  3  ω     14.00  48.00   0.50    3.00    --   28.80  66.00-166.66   68
  4  ω     13.00  39.00   0.50    3.00    --   28.80  69.00 -95.41   52
  5  ω    -48.00 -17.00   0.50    3.00    --   28.80 -19.00  90.00   62
  6  ω     13.00  39.00   0.50    3.00    --   28.80  69.00  93.19   52
  7  ω     17.00  62.00   0.50    3.00    --   28.80  57.00 120.00   90
  8  ω     23.00 106.00   0.50    3.00    --   28.80  19.00-120.00  166
  9  ω     17.00  62.00   0.50    3.00    --   28.80  57.00  30.00   90
 10  ω    -65.00  -7.00   0.50    3.00    --  -25.99 119.00 -25.46  116
 11  ω    -71.00 -11.00   0.50    3.00    --  -25.99 126.00-174.80  120
 12  ω    -48.00 -17.00   0.50    3.00    --   28.80 -19.00 120.00   62
 13  ω    -48.00 -17.00   0.50    3.00    --   28.80 -19.00-180.00   62
 14  ω    -48.00 -23.00   0.50    3.00    --   28.80 -19.00 150.00   50
 15  ω     13.00  39.00   0.50    3.00    --   28.80  69.00 -54.85   52
 16  ω    -77.00 -51.00   0.50    3.00    --  -25.99 135.00-172.37   52
 17  ω    -97.00 -49.00   0.50    3.00    --  -25.99 -19.00 -90.00   96
 18  ω    -77.00 -52.00   0.50    3.00    --  -25.99 135.00 138.44   50
 19  ω    -59.00 -31.00   0.50    3.00    --  -25.99 123.00-112.56   56
 20  ω     21.00  47.00   0.50    3.00    --   28.80  57.00 -30.00   52
 21  ω    -48.00  19.00   0.50    3.00    --  -25.99  82.00 -47.68  134
 22  ω    -80.00 -21.00   0.50    3.00    --  -25.99 140.00 120.53  118
 23  ω     21.00  52.00   0.50    3.00    --  -25.99  19.00 -90.00   62
 24  ω   -101.00 -20.00   0.50    3.00    --  -25.99 -38.00 -30.00  162
 25  ω    -17.00  49.00   0.50    3.00    --  -25.99  38.00  30.00  132
 26  ω     13.00  41.00   0.50    3.00    --   28.80  68.00 -18.99   56
 27  ω     17.00  62.00   0.50    3.00    --   28.80  57.00 150.00   90
 28  ω     17.00  47.00   0.50    3.00    --   28.80  57.00 -90.00   60
 29  ω    -48.00 -17.00   0.50    3.00    --   28.80 -19.00  60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0089874000
_diffrn_orient_matrix_UB_12      0.0095645000
_diffrn_orient_matrix_UB_13      0.0705546000
_diffrn_orient_matrix_UB_21      -0.1093035000
_diffrn_orient_matrix_UB_22      0.0098530000
_diffrn_orient_matrix_UB_23      -0.0177603000
_diffrn_orient_matrix_UB_31      -0.0097447000
_diffrn_orient_matrix_UB_32      -0.1019878000
_diffrn_orient_matrix_UB_33      0.0048332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21355
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.934
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    25.324
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.481
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.011
_refine_diff_density_max         1.644
_refine_diff_density_min         -1.976
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         2551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0186
_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)+(0.0165P)²+0.1283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0342
_refine_ls_wR_factor_ref         0.0351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2328
_reflns_number_total             2551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[AuBr2(Me2dtc)]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_database_code               7718358
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         C3H6NAuBr2S2
_chemical_oxdiff_usercomment     AuBr2(Me2dtc)
_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   0.768
_shelx_estimated_absorpt_t_min   0.135
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
3.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.081
_oxdiff_exptl_absorpt_empirical_full_min 0.607
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.50062(2) 0.250000 0.63323(2) 0.01061(3) Uani 1 2 d S T P . .
Br1 Br 0.44084(5) 0.250000 0.85631(3) 0.01835(6) Uani 1 2 d S T P . .
Br2 Br 0.87808(4) 0.250000 0.73829(3) 0.01395(5) Uani 1 2 d S T P . .
S1 S 0.15353(11) 0.250000 0.49882(7) 0.01415(11) Uani 1 2 d S T P . .
S2 S 0.50924(11) 0.250000 0.40913(7) 0.01276(11) Uani 1 2 d S T P . .
N1 N 0.1212(4) 0.250000 0.2295(2) 0.0148(4) Uani 1 2 d S T P . .
C1 C 0.2405(4) 0.250000 0.3577(3) 0.0122(4) Uani 1 2 d S T P . .
C2 C -0.1056(5) 0.250000 0.1953(3) 0.0211(6) Uani 1 2 d S T P . .
H2A H -0.155586 0.116125 0.191498 0.032 Uiso 0.5 1 calc R U P A -1
H2B H -0.167753 0.312177 0.105743 0.032 Uiso 0.5 1 calc R U P A -1
H2C H -0.145034 0.321698 0.265866 0.032 Uiso 0.5 1 calc R U P A -1
C3 C 0.2105(5) 0.250000 0.1172(3) 0.0205(6) Uani 1 2 d S T P . .
H3A H 0.339002 0.326056 0.143951 0.031 Uiso 0.5 1 calc R U P B -1
H3B H 0.111326 0.307503 0.035173 0.031 Uiso 0.5 1 calc R U P B -1
H3C H 0.240976 0.116441 0.097117 0.031 Uiso 0.5 1 calc R U P B -1
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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0632
0 1 0 0.0688
1 0 0 0.0076
-1 0 0 0.0076
0 0 -1 0.0057
0 0 1 0.0057
-1 0 1 0.0097
1 0 -1 0.0097
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
Br1 Au1 Br2 92.722(11) . . ?
S1 Au1 Br1 96.813(19) . . ?
S1 Au1 Br2 170.464(18) . . ?
S2 Au1 Br1 172.310(19) . . ?
S2 Au1 Br2 94.968(19) . . ?
S2 Au1 S1 75.50(2) . . ?
C1 S1 Au1 86.93(9) . . ?
C1 S2 Au1 87.06(9) . . ?
C1 N1 C2 120.7(2) . . ?
C1 N1 C3 120.8(2) . . ?
C3 N1 C2 118.4(2) . . ?
S1 C1 S2 110.51(14) . . ?
N1 C1 S1 125.1(2) . . ?
N1 C1 S2 124.4(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
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 Br1 2.4442(3) . ?
Au1 Br2 2.4459(3) . ?
Au1 S1 2.3240(7) . ?
Au1 S2 2.3155(7) . ?
S1 C1 1.725(3) . ?
S2 C1 1.731(3) . ?
N1 C1 1.308(3) . ?
N1 C2 1.467(4) . ?
N1 C3 1.459(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 S1 C1 S2 0.000(0) . . . . ?
Au1 S1 C1 N1 180.000(0) . . . . ?
Au1 S2 C1 S1 0.000(0) . . . . ?
Au1 S2 C1 N1 180.000(0) . . . . ?
C2 N1 C1 S1 0.000(0) . . . . ?
C2 N1 C1 S2 180.000(0) . . . . ?
C3 N1 C1 S1 180.000(0) . . . . ?
C3 N1 C1 S2 0.000(0) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0023 -0.9998 0.0021 -0.0094 -0.0096 0.1020
0.0023 0.9998 -0.0021 0.0094 0.0096 -0.1020
0.9992 -0.0022 0.0008 0.0090 -0.1093 -0.0095
-0.9992 0.0022 -0.0008 -0.0090 0.1093 0.0095
-0.0001 -0.0005 -0.9994 -0.0705 0.0178 -0.0048
0.0001 0.0005 0.9994 0.0705 -0.0178 0.0048
-0.9991 0.0028 0.9986 0.0615 0.0915 0.0143
0.9991 -0.0028 -0.9986 -0.0615 -0.0915 -0.0143
