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_7718355
_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         'C9 H18 Au Cl2 N S2'
_chemical_formula_sum            'C9 H18 Au Cl2 N S2'
_chemical_formula_weight         472.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2025-02-28
_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                 108.4251(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.8266(3)
_cell_length_b                   11.09752(12)
_cell_length_c                   16.8429(3)
_cell_measurement_reflns_used    48886
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.5100
_cell_measurement_theta_min      2.2190
_cell_volume                     2983.91(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_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    'SHELXS  (Sheldrick, 2008)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     -8.00 101.00   0.50    0.60    --   21.24  50.00  31.00  218
  2  \w     22.00  63.00   0.50    0.60    --  -18.74  19.00 -30.00   82
  3  \w    -67.00 -16.00   0.50    0.60    --   21.24 -19.00  30.00  102
  4  \w    -33.00  12.00   0.50    0.60    --  -18.74  50.00  31.00   90
  5  \w     17.00  59.00   0.50    0.60    --  -18.74  50.00  31.00   84
  6  \w     -9.00  17.00   0.50    0.60    --  -18.74  38.00-150.00   52
  7  \w    -52.00   7.00   0.50    0.60    --  -18.74 -57.00   0.00  118
  8  \w    -55.00   7.00   0.50    0.60    --  -18.74 -57.00-150.00  124
  9  \w     23.00  63.00   0.50    0.60    --  -18.74  38.00-150.00   80
 10  \w    -30.00  -3.00   0.50    0.60    --   21.24 113.00 143.11   54
 11  \w     23.00 104.00   0.50    0.60    --   21.24  19.00-180.00  162
 12  \w      5.00  65.00   0.50    0.60    --   21.24 -99.00 120.00  120
 13  \w    -34.00  -8.00   0.50    0.60    --   21.24 120.00-118.48   52
 14  \w     24.00 102.00   0.50    0.60    --   21.24  19.00   0.00  156
 15  \w      9.00  65.00   0.50    0.60    --   21.24 -99.00   0.00  112
 16  \w     22.00  63.00   0.50    0.60    --  -18.74  19.00   0.00   82
 17  \w    -51.00  24.00   0.50    0.60    --  -18.74  77.00  60.00  150
 18  \w    -51.00  24.00   0.50    0.60    --  -18.74  77.00 -30.00  150
 19  \w     22.00  63.00   0.50    0.60    --  -18.74  19.00-150.00   82
 20  \w    -51.00  24.00   0.50    0.60    --  -18.74  77.00 -90.00  150
 21  \w     -6.00  62.00   0.50    0.60    --   21.24  57.00 120.00  136
 22  \w     -6.00  62.00   0.50    0.60    --   21.24  57.00-150.00  136
 23  \w     -6.00  62.00   0.50    0.60    --   21.24  57.00 -30.00  136
 24  \w    -35.00  -9.00   0.50    0.60    --   21.24 123.00 -60.53   52
;
_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      0.0041998000
_diffrn_orient_matrix_UB_12      0.0491663000
_diffrn_orient_matrix_UB_13      0.0279249000
_diffrn_orient_matrix_UB_21      0.0421873000
_diffrn_orient_matrix_UB_22      -0.0166548000
_diffrn_orient_matrix_UB_23      0.0206986000
_diffrn_orient_matrix_UB_31      0.0132931000
_diffrn_orient_matrix_UB_32      0.0372746000
_diffrn_orient_matrix_UB_33      -0.0276147000
_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  0.0485
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.983
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.471
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.06
_refine_diff_density_max         4.561
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0353P)^2^+8.4699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5164
_reflns_number_total             5235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[AuCl2(iBu2dtc)]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_original_cell_volume        2983.91(8)
_cod_database_code               7718355
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C9 H18 N Cl2 S2 Au'
_chemical_oxdiff_usercomment     RKB21
_shelx_estimated_absorpt_t_max   0.572
_shelx_estimated_absorpt_t_min   0.215
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5991(6)
 0.4009(6)
2. 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
3.a Ternary CH refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C6(H6A,H6B), C11(H11A,H11B), C15(H15A,H15B)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              23663
_shelx_hkl_checksum              34489
_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 2.038
_oxdiff_exptl_absorpt_empirical_full_min 0.693