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_7718356
_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         'C6 H12 Au N2 S4, Au Br2'
_chemical_formula_sum            'C6 H12 Au2 Br2 N2 S4'
_chemical_formula_weight         794.17
_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     dual
_audit_creation_date             2025-03-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-07 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 142.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.040(3)
_cell_length_b                   6.0764(2)
_cell_length_c                   15.3889(19)
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3030
_cell_measurement_theta_min      5.3690
_cell_volume                     1537.5(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.968
_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    -78.00 -33.00   1.00   15.29    --  -33.50 -57.00 -90.00   45
  2  \w     -2.00  28.00   1.00   15.29    --  -33.50  77.00  30.00   30
  3  \w   -102.00 -75.00   1.00   15.29    --  -33.50-178.00 -60.00   27
  4  \w     63.00 105.00   1.00   15.29    --   36.08 178.00-120.00   42
  5  \w     47.00 105.00   1.00   15.29    --   36.08  19.00  30.00   58
  6  \w     46.00  89.00   1.00   15.29    --   36.08-134.00  86.00   43
  7  \w     67.00  92.00   1.00   15.29    --   36.08 178.00 -90.00   25
  8  \w     11.00  41.00   1.00   15.29    --   36.08  19.00  30.00   30
  9  \w    103.00 165.00   1.00   61.16    --  106.59  77.00-150.00   62
 10  \w     92.00 175.00   1.00   61.16    --  106.59  45.00 120.00   83
 11  \w     77.00 106.00   1.00   61.16    --  106.59 -94.00  30.00   29
 12  \w     42.00  72.00   1.00   61.16    --  106.59 -94.00  30.00   30
 13  \w    101.00 128.00   1.00   61.16    --  106.59  77.00-180.00   27
 14  \w    105.00 161.00   1.00   61.16    --  106.59 111.00  60.00   56
 15  \w     69.00 124.00   1.00   61.16    --  106.59 -61.00   0.00   55
 16  \w     37.00 101.00   1.00   61.16    --  106.59 -30.00 -60.00   64
 17  \w     58.00 105.00   1.00   61.16    --  106.59-111.00   0.00   47
;
_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      -0.0458450000
_diffrn_orient_matrix_UB_12      0.2201141000
_diffrn_orient_matrix_UB_13      -0.0718483000
_diffrn_orient_matrix_UB_21      0.0817129000
_diffrn_orient_matrix_UB_22      0.1237473000
_diffrn_orient_matrix_UB_23      0.1097198000
_diffrn_orient_matrix_UB_31      0.0002078000
_diffrn_orient_matrix_UB_32      -0.0224934000
_diffrn_orient_matrix_UB_33      -0.0994250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2449
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.445
_diffrn_reflns_theta_min         5.381
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    46.357
_exptl_absorpt_correction_T_max  0.116
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (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_density_diffrn    3.431
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.091
_refine_diff_density_max         2.896
_refine_diff_density_min         -2.937
_refine_diff_density_rms         0.630
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0636
_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/[\s^2^(Fo^2^)+(0.1040P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1346
_reflns_number_total             1453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[Au(Me2dtc)2][AuBr2]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_original_cell_volume        1537.4(6)
_cod_database_code               7718356
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C3 H6 N1 Au1 Br2 S2'
_chemical_oxdiff_usercomment     JNB-AuBr2(Me2dtc)
_shelx_estimated_absorpt_t_max   0.101
_shelx_estimated_absorpt_t_min   0.044
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_shelx_res_checksum              39539
_shelx_hkl_checksum              70194
_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 2.193
_oxdiff_exptl_absorpt_empirical_full_min 0.518