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_7718358
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -46.00  24.00   0.50    3.00    --  -25.99  77.00  90.00  140
  2  \w     21.00  52.00   0.50    3.00    --  -25.99  19.00 -30.00   62
  3  \w     14.00  48.00   0.50    3.00    --   28.80  66.00-166.66   68
  4  \w     13.00  39.00   0.50    3.00    --   28.80  69.00 -95.41   52
  5  \w    -48.00 -17.00   0.50    3.00    --   28.80 -19.00  90.00   62
  6  \w     13.00  39.00   0.50    3.00    --   28.80  69.00  93.19   52
  7  \w     17.00  62.00   0.50    3.00    --   28.80  57.00 120.00   90
  8  \w     23.00 106.00   0.50    3.00    --   28.80  19.00-120.00  166
  9  \w     17.00  62.00   0.50    3.00    --   28.80  57.00  30.00   90
 10  \w    -65.00  -7.00   0.50    3.00    --  -25.99 119.00 -25.46  116
 11  \w    -71.00 -11.00   0.50    3.00    --  -25.99 126.00-174.80  120
 12  \w    -48.00 -17.00   0.50    3.00    --   28.80 -19.00 120.00   62
 13  \w    -48.00 -17.00   0.50    3.00    --   28.80 -19.00-180.00   62
 14  \w    -48.00 -23.00   0.50    3.00    --   28.80 -19.00 150.00   50
 15  \w     13.00  39.00   0.50    3.00    --   28.80  69.00 -54.85   52
 16  \w    -77.00 -51.00   0.50    3.00    --  -25.99 135.00-172.37   52
 17  \w    -97.00 -49.00   0.50    3.00    --  -25.99 -19.00 -90.00   96
 18  \w    -77.00 -52.00   0.50    3.00    --  -25.99 135.00 138.44   50
 19  \w    -59.00 -31.00   0.50    3.00    --  -25.99 123.00-112.56   56
 20  \w     21.00  47.00   0.50    3.00    --   28.80  57.00 -30.00   52
 21  \w    -48.00  19.00   0.50    3.00    --  -25.99  82.00 -47.68  134
 22  \w    -80.00 -21.00   0.50    3.00    --  -25.99 140.00 120.53  118
 23  \w     21.00  52.00   0.50    3.00    --  -25.99  19.00 -90.00   62
 24  \w   -101.00 -20.00   0.50    3.00    --  -25.99 -38.00 -30.00  162
 25  \w    -17.00  49.00   0.50    3.00    --  -25.99  38.00  30.00  132
 26  \w     13.00  41.00   0.50    3.00    --   28.80  68.00 -18.99   56
 27  \w     17.00  62.00   0.50    3.00    --   28.80  57.00 150.00   90
 28  \w     17.00  47.00   0.50    3.00    --   28.80  57.00 -90.00   60
 29  \w    -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       '\w 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/[\s^2^(Fo^2^)+(0.0165P)^2^+0.1283P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_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)
;
_shelx_res_checksum              21388
_shelx_hkl_checksum              19609
_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