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_7718352
_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         'C7 H14 Au Cl2 N S2'
_chemical_formula_sum            'C7 H14 Au Cl2 N S2'
_chemical_formula_weight         444.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2861(4)
_cell_length_b                   8.4355(3)
_cell_length_c                   10.3479(3)
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      31.3600
_cell_measurement_theta_min      2.4190
_cell_volume                     1247.03(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     -7.00  62.00   0.50    0.07    --   20.24  57.00 -30.00  138
  2  \w     -7.00  62.00   0.50    0.07    --   20.24  57.00-150.00  138
  3  \w     22.00 103.00   0.50    0.07    --   20.24  19.00 -30.00  162
  4  \w     22.00 103.00   0.50    0.07    --   20.24  19.00  60.00  162
  5  \w     -7.00  62.00   0.50    0.07    --   20.24  57.00  60.00  138
  6  \w     -7.00  62.00   0.50    0.07    --   20.24  57.00 120.00  138
  7  \w     -8.00 103.00   0.50    0.07    --   20.24  38.00 150.00  222
  8  \w     22.00 103.00   0.50    0.07    --   20.24  19.00-120.00  162
  9  \w     22.00  62.00   0.50    0.07    --  -20.71  19.00 -90.00   80
 10  \w    -53.00  24.00   0.50    0.07    --  -20.71  77.00-180.00  154
 11  \w    -53.00  24.00   0.50    0.07    --  -20.71  77.00-120.00  154
 12  \w     22.00  62.00   0.50    0.07    --  -20.71  19.00-120.00   80
 13  \w     22.00  62.00   0.50    0.07    --  -20.71  19.00 -60.00   80
 14  \w     22.00  62.00   0.50    0.07    --  -20.71  19.00-150.00   80
 15  \w     22.00  62.00   0.50    0.07    --  -20.71  19.00 -30.00   80
 16  \w     22.00  62.00   0.50    0.07    --  -20.71  19.00   0.00   80
 17  \w    -53.00  24.00   0.50    0.07    --  -20.71  77.00  60.00  154
 18  \w    -38.00  58.00   0.50    0.07    --  -20.71  54.00 155.00  192
 19  \w    -56.00   7.00   0.50    0.07    --  -20.71 -57.00  60.00  126
 20  \w    -56.00   7.00   0.50    0.07    --  -20.71 -57.00 150.00  126
 21  \w    -60.00  11.00   0.50    0.07    --  -20.71  92.00-100.00  142
 22  \w    -56.00   7.00   0.50    0.07    --  -20.71 -57.00-120.00  126
 23  \w    -56.00   7.00   0.50    0.07    --  -20.71 -57.00 -30.00  126
 24  \w      0.00  33.00   0.50    0.07    --   20.24 -99.00   0.00   66
 25  \w    -18.00  53.00   0.50    0.07    --   20.24 -77.00  30.00  142
 26  \w    -68.00 -16.00   0.50    0.07    --   20.24 -19.00  60.00  104
;
_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      -0.0264727000
_diffrn_orient_matrix_UB_12      -0.0062539000
_diffrn_orient_matrix_UB_13      0.0577247000
_diffrn_orient_matrix_UB_21      0.0333214000
_diffrn_orient_matrix_UB_22      -0.0541343000
_diffrn_orient_matrix_UB_23      0.0251885000
_diffrn_orient_matrix_UB_31      0.0256012000
_diffrn_orient_matrix_UB_32      0.0640577000
_diffrn_orient_matrix_UB_33      0.0269683000
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.116
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.519
_exptl_absorpt_correction_T_max  0.361
_exptl_absorpt_correction_T_min  0.113
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00125(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0161
_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^)+(0.0111P)^2^+2.4064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1440
_reflns_number_total             1530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00240k2.cif
_cod_data_source_block           '[AuCl2(iPr2dtc)]'
_cod_depositor_comments
'Adding full bibliography for 7718352--7718363.cif.'
_cod_database_code               7718352
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C7 H14 N Au Cl2 S2'
_chemical_oxdiff_usercomment     JCS_102
_shelx_estimated_absorpt_t_max   0.304
_shelx_estimated_absorpt_t_min   0.077
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_shelx_res_checksum              23556
_shelx_hkl_checksum              38586
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.243
_oxdiff_exptl_absorpt_empirical_full_min 0.427