Diversity of aggregation motifs in gold(i) dithiocarboxylate complexes.
Grote, Johanna; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 4701–4706; doi:10.1039/c8dt00342d

data_7045741
_publ_section_title
;
 Diversity of aggregation motifs in gold(i) dithiocarboxylate complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4701
_journal_page_last               4706
_journal_paper_doi               10.1039/c8dt00342d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C32 H56 Au8 S16'
_chemical_formula_sum            'C32 H56 Au8 S16'
_chemical_formula_weight         2529.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-06-11
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_audit_update_record
;
2018-01-19 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                77.025(2)
_cell_angle_beta                 88.924(2)
_cell_angle_gamma                70.271(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0138(3)
_cell_length_b                   13.2729(3)
_cell_length_c                   18.8099(4)
_cell_measurement_reflns_used    13016
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.9880
_cell_measurement_theta_min      3.6140
_cell_volume                     2745.92(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.30a (Agilent, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9970
_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   -110.00 -82.00   1.00   11.00    --  -38.50 -38.00-150.00   28
  2  \w    -63.00  30.00   1.00   11.00    --  -38.50  57.00   0.00   93
  3  \w    -59.00  30.00   1.00   11.00    --  -38.50  38.00 -90.00   89
  4  \w    -66.00  -5.00   1.00   11.00    --  -38.50 -19.00-120.00   61
  5  \w   -116.00 -76.00   1.00   11.00    --  -38.50 -19.00-120.00   40
  6  \w    -55.00 -19.00   1.00   11.00    --  -38.50 -38.00-150.00   36
  7  \w     16.00 113.00   1.00   11.00    --   42.95  77.00-150.00   97
  8  \w     18.00  59.00   1.00   11.00    --   42.95  57.00 120.00   41
  9  \w     14.00  69.00   1.00   11.00    --   42.95  77.00 -60.00   55
 10  \w     18.00  61.00   1.00   11.00    --   42.95  57.00   0.00   43
 11  \w     32.00  95.00   1.00   11.00    --   42.95-137.00  93.00   63
 12  \w     14.00  41.00   1.00   11.00    --   42.95  77.00  90.00   27
 13  \w     66.00 103.00   1.00   11.00    --   42.95  57.00   0.00   37
 14  \w     13.00  81.00   1.00   11.00    --   42.95  77.00  30.00   68
 15  \w     57.00 105.00   1.00   11.00    --   42.95 178.00-120.00   48
 16  \w     17.00  74.00   1.00   11.00    --   42.95  77.00 150.00   57
 17  \w     98.00 125.00   1.00   11.00    --   42.95 178.00 -60.00   27
 18  \w     59.00 114.00   1.00   11.00    --   42.95  77.00  90.00   55
 19  \w     89.00 177.00   1.00   44.00    --  111.00  45.00   0.00   88
 20  \w     93.00 120.00   1.00   44.00    --  111.00-125.00-120.00   27
 21  \w     83.00 108.00   1.00   44.00    --  111.00  71.00 146.96   25
 22  \w     64.00  91.00   1.00   44.00    --  111.00-125.00-120.00   27
 23  \w    120.00 176.00   1.00   44.00    --  111.00  61.00 -30.00   56
 24  \w     82.00 110.00   1.00   44.00    --  111.00  77.00 -30.00   28
 25  \w    152.00 178.00   1.00   44.00    --  111.00  61.00 -60.00   26
 26  \w     44.00 141.00   1.00   44.00    --  111.00 -77.00 120.00   97
 27  \w     32.00 109.00   1.00   44.00    --  111.00 -94.00   0.00   77
 28  \w     81.00 107.00   1.00   44.00    --  111.00  77.00-180.00   26
 29  \w     85.00 111.00   1.00   44.00    --  111.00  61.00 -30.00   26
 30  \w     81.00 107.00   1.00   44.00    --  111.00  77.00 -60.00   26
 31  \w    141.00 169.00   1.00   44.00    --  111.00  58.00  49.45   28
 32  \w     88.00 155.00   1.00   44.00    --  111.00  47.00  86.65   67
 33  \w     81.00 110.00   1.00   44.00    --  111.00  77.00-120.00   29
 34  \w    138.00 166.00   1.00   44.00    --  111.00  61.00-180.00   28
 35  \w     86.00 115.00   1.00   44.00    --  111.00  57.00 116.99   29
 36  \w     85.00 111.00   1.00   44.00    --  111.00  61.00-180.00   26
 37  \w     85.00 111.00   1.00   44.00    --  111.00  61.00-120.00   26
 38  \w     32.00 109.00   1.00   44.00    --  111.00 -94.00 -60.00   77
 39  \w    121.00 177.00   1.00   44.00    --  111.00  76.00  20.68   56
 40  \w     86.00 112.00   1.00   44.00    --  111.00  58.00  49.45   26
 41  \w     86.00 111.00   1.00   44.00    --  111.00  61.00  90.00   25
 42  \w     85.00 129.00   1.00   44.00    --  111.00  61.00-150.00   44
 43  \w     85.00 162.00   1.00   44.00    --  111.00  61.00 120.00   77
 44  \w     85.00 111.00   1.00   44.00    --  111.00  61.00 150.00   26
 45  \w     35.00 109.00   1.00   44.00    --  111.00 -94.00  60.00   74
 46  \w    120.00 177.00   1.00   44.00    --  111.00  77.00-120.00   57
 47  \w     81.00 176.00   1.00   44.00    --  111.00  77.00 150.00   95
 48  \w     81.00 107.00   1.00   44.00    --  111.00  77.00  60.00   26
 49  \w     85.00 111.00   1.00   44.00    --  111.00  61.00  60.00   26
 50  \w     85.00 111.00   1.00   44.00    --  111.00  61.00 -60.00   26
 51  \w     81.00 107.00   1.00   44.00    --  111.00  76.00  20.68   26
 52  \w     85.00 113.00   1.00   44.00    --  111.00  61.00  30.00   28
 53  \w     81.00 108.00   1.00   44.00    --  111.00  77.00 -90.00   27
 54  \w    111.00 178.00   1.00   44.00    --  111.00  77.00-150.00   67
 55  \w     81.00 107.00   1.00   44.00    --  111.00  77.00-150.00   26
 56  \w     81.00 107.00   1.00   44.00    --  111.00  77.00 120.00   26
 57  \w     86.00 111.00   1.00   44.00    --  111.00  61.00   0.00   25
 58  \w     81.00 107.00   1.00   44.00    --  111.00  77.00   0.00   26
 59  \w     85.00 119.00   1.00   44.00    --  111.00  61.00 -90.00   34
 60  \w     85.00 176.00   1.00   44.00    --  111.00  59.00 101.15   91
 61  \w     86.00 177.00   1.00   44.00    --  111.00  60.00 -78.68   91
 62  \w     87.00 116.00   1.00   44.00    --  111.00  54.00-134.69   29
 63  \w     83.00 109.00   1.00   44.00    --  111.00  69.00-118.58   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1132977000
_diffrn_orient_matrix_UB_12      -0.0739389000
_diffrn_orient_matrix_UB_13      0.0477967000
_diffrn_orient_matrix_UB_21      0.0670712000
_diffrn_orient_matrix_UB_22      -0.0172236000
_diffrn_orient_matrix_UB_23      -0.0693155000
_diffrn_orient_matrix_UB_31      0.0356009000
_diffrn_orient_matrix_UB_32      0.1015464000
_diffrn_orient_matrix_UB_33      -0.0014543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.994
_diffrn_reflns_theta_min         2.415
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    44.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.30a (Agilent, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.059
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.016
_refine_diff_density_max         1.739
_refine_diff_density_min         -2.715
_refine_diff_density_rms         0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8430
_reflns_number_total             10766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00342d1.cif
_cod_data_source_block           glatthor03
_cod_depositor_comments
'Adding full bibliography for 7045735--7045741.cif.'
_cod_database_code               7045741
_chemical_oxdiff_formula         'C8 H6 Au2 S4'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.516
_oxdiff_exptl_absorpt_empirical_full_min 0.470
_shelx_res_checksum              18832
_shelxl_version_number           2014-3