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_7045740
_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         'C100 H100 Au4 S8 [+ solvent]'
_chemical_formula_sum            'C100 H100 Au4 S8'
_chemical_formula_weight         2346.14
_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     dual
_audit_creation_date             2017-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-19 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.0634(11)
_cell_angle_beta                 100.1278(10)
_cell_angle_gamma                90.1641(9)
_cell_formula_units_Z            4
_cell_length_a                   13.66083(16)
_cell_length_b                   27.3211(3)
_cell_length_c                   29.4161(3)
_cell_measurement_reflns_used    89251
_cell_measurement_temperature    220.00(10)
_cell_measurement_theta_max      72.8750
_cell_measurement_theta_min      2.9180
_cell_volume                     9834.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.15e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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    -53.00  33.00   1.00    7.34    --  -26.35  57.00 150.00   86
  2  \w    -50.00   5.00   1.00    7.34    --  -26.35 -77.00 -90.00   55
  3  \w    -98.00 -12.00   1.00    7.34    --  -26.35 -77.00 120.00   86
  4  \w    -51.00   3.00   1.00    7.34    --  -26.35 -77.00 150.00   54
  5  \w    -50.00  32.00   1.00    7.34    --  -26.35  57.00 -30.00   82
  6  \w    -48.00  -5.00   1.00    7.34    --  -26.35 -57.00 -90.00   43
  7  \w    -93.00 -27.00   1.00    7.34    --  -26.35 -19.00-150.00   66
  8  \w    -89.00 -54.00   1.00    7.34    --  -26.35 -38.00 -30.00   35
  9  \w    -44.00  -6.00   1.00    7.34    --  -26.35 -57.00 120.00   38
 10  \w    -28.00  -1.00   1.00    7.34    --  -26.35 -19.00 -30.00   27
 11  \w    -97.00 -60.00   1.00    7.34    --  -26.35 -77.00  90.00   37
 12  \w    -21.00   9.00   1.00    7.34    --  -26.35 -19.00-150.00   30
 13  \w    -51.00  -7.00   1.00    7.34    --  -26.35 -77.00  90.00   44
 14  \w    -96.00 -14.00   1.00    7.34    --  -26.35 -38.00 150.00   82
 15  \w   -113.00 -39.00   1.00    7.34    --  -26.35-178.00 -60.00   74
 16  \w   -111.00 -34.00   1.00    7.34    --  -26.35 178.00 150.00   77
 17  \w    -95.00 -67.00   1.00    7.34    --  -26.35 -77.00 150.00   28
 18  \w    -42.00  -8.00   1.00    7.34    --  -26.35 -38.00 -30.00   34
 19  \w    -90.00  -4.00   1.00    7.34    --  -26.35 -38.00-150.00   86
 20  \w    -92.00 -57.00   1.00    7.34    --  -26.35 -57.00 120.00   35
 21  \w    -74.00 -17.00   1.00    7.34    --  -26.35 -57.00   0.00   57
 22  \w   -103.00 -45.00   1.00    7.34    --  -26.35 -19.00 -30.00   58
 23  \w    -96.00 -65.00   1.00    7.34    --  -26.35 -57.00 -90.00   31
 24  \w     11.00  66.00   1.00    7.34    --   26.35 -99.00-150.00   55
 25  \w     28.00  57.00   1.00    7.34    --   26.35 -77.00 150.00   29
 26  \w    -17.00  11.00   1.00    7.34    --   26.35 -77.00 150.00   28
 27  \w     60.00  85.00   1.00    7.34    --   26.35-131.00  79.58   25
 28  \w     45.00  72.00   1.00    7.34    --   26.35-110.00 -27.71   27
 29  \w     41.00  83.00   1.00   55.50    --  111.00-125.00-150.00   42
 30  \w     81.00 108.00   1.00   55.50    --  111.00  70.00-131.26   27
 31  \w     87.00 131.00   1.00   55.50    --  111.00  45.00 -77.14   44
 32  \w     80.00 177.00   1.00   55.50    --  111.00  75.00 -32.75   97
 33  \w     83.00 110.00   1.00   55.50    --  111.00  63.00  73.83   27
 34  \w     87.00 113.00   1.00   55.50    --  111.00  48.00  -1.08   26
 35  \w     86.00 113.00   1.00   55.50    --  111.00  48.00 -90.49   27
 36  \w     83.00 110.00   1.00   55.50    --  111.00  63.00 -55.12   27
 37  \w    129.00 156.00   1.00   55.50    --  111.00  60.00  80.22   27
 38  \w     83.00 110.00   1.00   55.50    --  111.00  62.00  95.41   27
 39  \w     84.00 115.00   1.00   55.50    --  111.00  60.00  80.22   31
 40  \w     82.00 109.00   1.00   55.50    --  111.00  66.00   2.48   27
 41  \w     81.00 178.00   1.00   55.50    --  111.00  71.00-168.03   97
 42  \w     87.00 174.00   1.00   55.50    --  111.00  45.00 -96.41   87
 43  \w     80.00 178.00   1.00   55.50    --  111.00  22.00 102.81   98
 44  \w    131.00 178.00   1.00   55.50    --  111.00  61.00  60.00   47
 45  \w     83.00 111.00   1.00   55.50    --  111.00  61.00  60.00   28
 46  \w     80.00 107.00   1.00   55.50    --  111.00  76.00 -92.24   27
 47  \w     40.00 121.00   1.00   55.50    --  111.00-125.00 -60.00   81
 48  \w     80.00 107.00   1.00   55.50    --  111.00  77.00 -60.00   27
 49  \w    128.00 155.00   1.00   55.50    --  111.00  77.00 -60.00   27
 50  \w     83.00 110.00   1.00   55.50    --  111.00  61.00   0.00   27
 51  \w    111.00 176.00   1.00   55.50    --  111.00  77.00 150.00   65
 52  \w     83.00 109.00   1.00   55.50    --  111.00  61.00-180.00   26
 53  \w     83.00 109.00   1.00   55.50    --  111.00  61.00 -60.00   26
 54  \w     31.00 108.00   1.00   55.50    --  111.00 -94.00 -30.00   77
 55  \w     83.00 110.00   1.00   55.50    --  111.00  61.00  30.00   27
 56  \w     81.00 107.00   1.00   55.50    --  111.00  77.00 150.00   26
 57  \w    120.00 148.00   1.00   55.50    --  111.00  66.00-172.95   28
 58  \w     80.00 112.00   1.00   55.50    --  111.00  77.00  30.00   32
 59  \w    129.00 155.00   1.00   55.50    --  111.00  77.00  30.00   26
 60  \w     83.00 110.00   1.00   55.50    --  111.00  61.00-150.00   27
 61  \w     85.00 176.00   1.00   55.50    --  111.00  53.00 -73.06   91
 62  \w     81.00 108.00   1.00   55.50    --  111.00  73.00 111.00   27
 63  \w    115.00 141.00   1.00   55.50    --  111.00 -77.00  90.00   26
 64  \w     37.00 105.00   1.00   55.50    --  111.00 -77.00  90.00   68
 65  \w     82.00 109.00   1.00   55.50    --  111.00  66.00-172.95   27
 66  \w     83.00 110.00   1.00   55.50    --  111.00  61.00 120.00   27
 67  \w     85.00 123.00   1.00   55.50    --  111.00  53.00  50.98   38
 68  \w     83.00 109.00   1.00   55.50    --  111.00  62.00 -23.05   26
 69  \w     88.00 115.00   1.00   55.50    --  111.00  33.00-174.73   27
 70  \w     82.00 109.00   1.00   55.50    --  111.00 -94.00 150.00   27
 71  \w     87.00 114.00   1.00   55.50    --  111.00  45.00-120.00   27
 72  \w     97.00 139.00   1.00   55.50    --  111.00 -73.00 -18.00   42
 73  \w    130.00 171.00   1.00   55.50    --  111.00  66.00-143.71   41
 74  \w     80.00 108.00   1.00   55.50    --  111.00  77.00 -30.00   28
 75  \w     44.00  75.00   1.00   55.50    --  111.00 -73.00 -18.00   31
 76  \w     31.00  66.00   1.00   55.50    --  111.00 -94.00 150.00   35
 77  \w     87.00 165.00   1.00   55.50    --  111.00  45.00 150.00   78
 78  \w     83.00 110.00   1.00   55.50    --  111.00  61.00 -30.00   27
 79  \w     82.00 109.00   1.00   55.50    --  111.00  66.00-143.71   27
 80  \w     80.00 107.00   1.00   55.50    --  111.00  77.00-180.00   27
 81  \w    119.00 178.00   1.00   55.50    --  111.00  52.00-117.53   59
 82  \w     83.00 110.00   1.00   55.50    --  111.00  61.00 -90.00   27
 83  \w     83.00 110.00   1.00   55.50    --  111.00  61.00  90.00   27
 84  \w     44.00  90.00   1.00   55.50    --  111.00 -94.00-120.00   46
 85  \w     80.00 107.00   1.00   55.50    --  111.00  77.00-120.00   27
 86  \w     44.00 121.00   1.00   55.50    --  111.00-125.00  90.00   77
 87  \w     83.00 110.00   1.00   55.50    --  111.00  65.00 134.14   27
 88  \w     87.00 114.00   1.00   55.50    --  111.00  45.00 120.00   27
 89  \w    116.00 177.00   1.00   55.50    --  111.00  77.00   0.00   61
 90  \w     83.00 110.00   1.00   55.50    --  111.00  61.00 150.00   27
 91  \w     80.00 107.00   1.00   55.50    --  111.00  77.00   0.00   27
 92  \w     44.00  89.00   1.00   55.50    --  111.00 -94.00 -60.00   45
 93  \w     89.00 114.00   1.00   55.50    --  111.00  45.00  30.00   25
 94  \w     80.00  96.00   1.00   55.50    --  111.00  77.00  90.00   16
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0725718000
_diffrn_orient_matrix_UB_12      -0.0039596000
_diffrn_orient_matrix_UB_13      0.0331849000
_diffrn_orient_matrix_UB_21      0.0228704000
_diffrn_orient_matrix_UB_22      0.0605541000
_diffrn_orient_matrix_UB_23      0.0340360000
_diffrn_orient_matrix_UB_31      -0.0861659000
_diffrn_orient_matrix_UB_32      0.0125496000
_diffrn_orient_matrix_UB_33      -0.0340362000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            205660
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.869
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
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            'metallic brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       needle
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.383
_refine_diff_density_min         -2.348
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2019
_refine_ls_number_reflns         38578
_refine_ls_number_restraints     1296
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0744
_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^)+(0.0699P)^2^+135.4550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.1946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34021
_reflns_number_total             38578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00342d1.cif
_cod_data_source_block           glatthor42_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7045735--7045741.cif.'
_cod_database_code               7045740
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C100 H100 Au4 S8'
_shelx_estimated_absorpt_t_max   0.699
_shelx_estimated_absorpt_t_min   0.117
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97
\\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104
\\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C111
\\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118
\\sim C119 \\sim C120 \\sim C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125
\\sim C126 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C131 \\sim C132
\\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim C138 \\sim C139
\\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144 \\sim C145 \\sim C146
\\sim C147 \\sim C148 \\sim C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153
\\sim C154 \\sim C155 \\sim C156 \\sim C157 \\sim C158 \\sim C159 \\sim C160
\\sim C161 \\sim C162 \\sim C163 \\sim C164 \\sim C165 \\sim C166 \\sim C167
\\sim C168 \\sim C169 \\sim C170 \\sim C171 \\sim C172 \\sim C173 \\sim C174
\\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180 \\sim C181
\\sim C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C187 \\sim C188
\\sim C189 \\sim C190 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim C195
\\sim C196 \\sim C197 \\sim C198 \\sim C199 \\sim C200: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
3.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C98(H98A,H98B,H98C),
 C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C114(H11A,H11B,H11C), C115(H11D,
 H11E,H11F), C116(H11G,H11H,H11I), C123(H12A,H12B,H12C), C124(H12D,H12E,H12F),
 C125(H12G,H12H,H12I), C139(H13A,H13B,H13C), C140(H14D,H14E,H14F), C148(H14J,
 H14K,H14L), C149(H14M,H14N,H14O), C150(H15D,H15E,H15F), C165(H16G,H16H,H16I),
 C166(H16J,H16K,H16L), C173(H17A,H17B,H17C), C174(H17D,H17E,H17F), C175(H17G,
 H17H,H17I), C189(H18A,H18B,H18C), C190(H19A,H19B,H19C), C191(H19D,H19E,H19F),
 C198(H19G,H19H,H19I), C199(H19J,H19K,H19L), C200(H20A,H20B,H20C)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C12(H12), C19(H19), C21(H21), C29(H29),
 C30(H30), C31(H31), C35(H35), C37(H37), C44(H44), C46(H46), C54(H54), C55(H55),
  C56(H56), C60(H60), C62(H62), C69(H69), C71(H71), C79(H79), C80(H80),
 C81(H81), C85(H85), C87(H87), C94(H94), C96(H96), C104(H104), C105(H105),
 C106(H106), C110(H110), C112(H112), C119(H119), C121(H121), C129(H129),
 C130(H130), C131(H131), C135(H135), C137(H137), C144(H144), C146(H146),
 C154(H154), C155(H155), C156(H156), C160(H160), C162(H162), C169(H169),
 C171(H171), C179(H179), C180(H180), C181(H181), C185(H185), C187(H187),
 C194(H194), C196(H196)
3.c Idealised Me refined as rotating group:
 C141(H14G,H14H,H14I), C164(H16D,H16E,H16F)
;
_shelx_res_checksum              45190
_shelx_fab_checksum              40543
_olex2_date_sample_data_collection 2017-09-20
_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 4.546
_oxdiff_exptl_absorpt_empirical_full_min 0.544