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_7718357
_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         'C30 H28 Au N2 S4, Au Br2, C H2 Cl2'
_chemical_formula_sum            'C31 H30 Au2 Br2 Cl2 N2 S4'
_chemical_formula_weight         1183.46
_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     dual
_audit_creation_date             2023-05-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-07-29 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.425(2)
_cell_angle_beta                 92.426(2)
_cell_angle_gamma                97.391(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6057(3)
_cell_length_b                   13.9353(5)
_cell_length_c                   14.0539(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      30.0090
_cell_measurement_theta_min      3.3230
_cell_volume                     1836.55(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.857
_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    -15.00  52.00   1.00   62.73    --   17.28 -99.00-180.00   67
  2  \w    -12.00  87.00   1.00   62.73    --   17.28  19.00 -60.00   99
  3  \w     31.00  58.00   1.00   62.73    --   17.28  57.00 -30.00   27
  4  \w      6.00  33.00   1.00   62.73    --   17.28 -57.00 -90.00   27
  5  \w      9.00  85.00   1.00   62.73    --   17.28  57.00   0.00   76
  6  \w    -39.00 -14.00   1.00   62.73    --  -17.75 -77.00-150.00   25
  7  \w    -29.00   9.00   1.00   62.73    --  -17.75 -77.00-120.00   38
  8  \w    -84.00 -27.00   1.00   62.73    --  -17.75 -57.00  90.00   57
  9  \w    -36.00   9.00   1.00   62.73    --  -17.75 -77.00   0.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0139755000
_diffrn_orient_matrix_UB_12      -0.0493310000
_diffrn_orient_matrix_UB_13      -0.0066160000
_diffrn_orient_matrix_UB_21      0.0652536000
_diffrn_orient_matrix_UB_22      0.0143980000
_diffrn_orient_matrix_UB_23      -0.0189243000
_diffrn_orient_matrix_UB_31      0.0333826000
_diffrn_orient_matrix_UB_32      0.0085224000
_diffrn_orient_matrix_UB_33      0.0471861000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19942
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.258
_diffrn_reflns_theta_min         2.788
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.552
_exptl_absorpt_correction_T_max  0.365
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (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    2.140
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.881
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0191P)^2^+1.8789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8022
_reflns_number_total             9419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[Au(p-tolyl2dtc)][AuBr2]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_database_code               7718357
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C30 H28 N2 Au2 Br2 S4'
_chemical_oxdiff_usercomment     'yellow rods'
_shelx_estimated_absorpt_t_max   0.501
_shelx_estimated_absorpt_t_min   0.139
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C13(H13), C6(H6), C10(H10), C3(H3), C14(H14), C11(H11),
 C19(H19), C25(H25), C18(H18), C29(H29), C26(H26), C28(H28), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C8(H8A,H8B,H8C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_shelx_res_checksum              11090
_shelx_hkl_checksum              43228
_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 1.256
_oxdiff_exptl_absorpt_empirical_full_min 0.654