A revised understanding of the speciation of gold(III) dithiocarbamate complexes in solution.
Brown, Ryan K.; Bunyan, Joseph N.; Agrawal, Ashi; Li, Guoyu; Dautoras, Dominykas; Sarker, Jagodish C.; Keat, Terng Tor; Hicks, Thomas; Hogarth, Graeme; Pugh, David; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7627–7640; doi:10.1039/d5dt00240k

data_7718361
_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         'C10 H20 Au N2 S4, B F4'
_chemical_formula_sum            'C10 H20 Au B F4 N2 S4'
_chemical_formula_weight         580.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-07-29 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.3070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.96910(10)
_cell_length_b                   7.50790(10)
_cell_length_c                   21.3469(3)
_cell_measurement_reflns_used    40946
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.9210
_cell_measurement_theta_min      1.8950
_cell_volume                     1758.00(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(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 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -51.00  24.00   0.50    0.10    --  -27.93  77.00 -90.00  150
  2  \w    -42.00  46.00   0.50    0.10    --  -27.93  57.00   0.00  176
  3  \w     21.00  53.00   0.50    0.10    --  -27.93  19.00 -30.00   64
  4  \w     21.00  53.00   0.50    0.10    --  -27.93  19.00 -60.00   64
  5  \w     21.00  53.00   0.50    0.10    --  -27.93  19.00   0.00   64
  6  \w     21.00  53.00   0.50    0.10    --  -27.93  19.00  30.00   64
  7  \w     21.00  53.00   0.50    0.10    --  -27.93  19.00 120.00   64
  8  \w    -17.00  49.00   0.50    0.10    --  -27.93  38.00 120.00  132
  9  \w    -12.00  57.00   0.50    0.10    --   31.06 -83.00 101.00  138
 10  \w    -49.00 -17.00   0.50    0.10    --   31.06 -19.00  60.00   64
 11  \w      0.00  64.00   0.50    0.10    --   31.06 -99.00  30.00  128
 12  \w      0.00  64.00   0.50    0.10    --   31.06 -99.00 -60.00  128
 13  \w    -49.00 -17.00   0.50    0.10    --   31.06 -19.00-180.00   64
 14  \w    -49.00 -17.00   0.50    0.10    --   31.06 -19.00-150.00   64
 15  \w    -49.00 -17.00   0.50    0.10    --   31.06 -19.00-120.00   64
 16  \w    -49.00 -17.00   0.50    0.10    --   31.06 -19.00  30.00   64
 17  \w    -49.00 -17.00   0.50    0.10    --   31.06 -19.00 120.00   64
 18  \w    -49.00 -17.00   0.50    0.10    --   31.06 -19.00 150.00   64
 19  \w   -105.00 -13.00   0.50    0.10    --  -27.93 -38.00  60.00  184
 20  \w     12.00  39.00   0.50    0.10    --   31.06  69.00-156.08   54
 21  \w     12.00  39.00   0.50    0.10    --   31.06  69.00 -67.07   54
 22  \w     12.00  39.00   0.50    0.10    --   31.06  69.00 -40.03   54
 23  \w     12.00  39.00   0.50    0.10    --   31.06  69.00 -11.35   54
 24  \w     12.00  41.00   0.50    0.10    --   31.06  68.00-131.16   58
 25  \w     12.00  39.00   0.50    0.10    --   31.06  69.00  46.51   54
 26  \w     12.00  41.00   0.50    0.10    --   31.06  68.00 100.87   58
 27  \w     12.00  39.00   0.50    0.10    --   31.06  69.00 179.62   54
 28  \w     12.00  41.00   0.50    0.10    --   31.06  68.00 144.97   58
 29  \w     12.00  39.00   0.50    0.10    --   31.06  69.00 121.32   54
 30  \w     12.00  41.00   0.50    0.10    --   31.06  68.00  79.29   58
 31  \w     13.00  48.00   0.50    0.10    --   31.06  66.00  12.19   70
 32  \w     13.00  48.00   0.50    0.10    --   31.06  66.00 -21.41   70
 33  \w     16.00  62.00   0.50    0.10    --   31.06  57.00 -30.00   92
 34  \w     16.00  62.00   0.50    0.10    --   31.06  57.00 -90.00   92
 35  \w     16.00  62.00   0.50    0.10    --   31.06  57.00-180.00   92
 36  \w     12.00  41.00   0.50    0.10    --   31.06  68.00-105.57   58
 37  \w     21.00 112.00   0.50    0.10    --   31.06  19.00 -90.00  182
 38  \w     18.00 108.00   0.50    0.10    --   31.06  38.00  30.00  180
 39  \w     16.00  62.00   0.50    0.10    --   31.06  57.00 150.00   92
 40  \w    -83.00 -19.00   0.50    0.10    --  -27.93 137.00-102.94  128
 41  \w    -79.00 -15.00   0.50    0.10    --  -27.93 132.00-174.81  128
 42  \w    -83.00 -30.00   0.50    0.10    --  -27.93 137.00 -52.53  106
 43  \w    -53.00  18.00   0.50    0.10    --  -27.93  83.00-137.00  142
 44  \w    -77.00 -12.00   0.50    0.10    --  -27.93 128.00  20.15  130
 45  \w    -82.00 -18.00   0.50    0.10    --  -27.93 136.00 105.85  128
 46  \w    -83.00 -19.00   0.50    0.10    --  -27.93 137.00 129.29  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0351343000
_diffrn_orient_matrix_UB_12      0.0090584000
_diffrn_orient_matrix_UB_13      0.0276024000
_diffrn_orient_matrix_UB_21      -0.0358178000
_diffrn_orient_matrix_UB_22      -0.0744169000
_diffrn_orient_matrix_UB_23      -0.0090723000
_diffrn_orient_matrix_UB_31      0.0408151000
_diffrn_orient_matrix_UB_32      -0.0575195000
_diffrn_orient_matrix_UB_33      0.0160954000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69540
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.314
_diffrn_reflns_theta_min         1.908
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.875
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.193
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+2.2206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0305
_refine_ls_wR_factor_ref         0.0317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3729
_reflns_number_total             4259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[Au(Et2dtc)2][BF4]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_database_code               7718361
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C10H202AuBF4S4
_chemical_oxdiff_usercomment     JB-001
_shelx_estimated_absorpt_t_max   0.665
_shelx_estimated_absorpt_t_min   0.322
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9301(7)
 0.0699(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              21797
_shelx_hkl_checksum              97343
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.912
_oxdiff_exptl_absorpt_empirical_full_min 0.668