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_7045735
_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         'C4 H6 Au2 S4'
_chemical_formula_sum            'C4 H6 Au2 S4'
_chemical_formula_weight         576.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-26
_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                90
_cell_angle_beta                 99.241(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7350(7)
_cell_length_b                   4.1334(2)
_cell_length_c                   18.8476(11)
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    99.95(18)
_cell_measurement_theta_max      75.7240
_cell_measurement_theta_min      11.3440
_cell_volume                     902.35(9)
_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
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.95(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3114
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.8061
_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    -64.00  30.00   1.00    2.00    --  -38.50  57.00 -90.00   94
  2  \w    -69.00  33.00   1.00    2.00    --  -38.50  77.00   0.00  102
  3  \w     18.00 111.00   1.00    2.00    --   42.95  57.00-120.00   93
  4  \w     13.00 114.00   1.00    2.00    --   42.95  77.00-180.00  101
  5  \w     13.00 114.00   1.00    2.00    --   42.95  77.00 120.00  101
  6  \w     13.00 114.00   1.00    2.00    --   42.95  77.00 -30.00  101
  7  \w     57.00 126.00   1.00    2.00    --   42.95 178.00-120.00   69
  8  \w     13.00 114.00   1.00    2.00    --   42.95  77.00  30.00  101
  9  \w     18.00 111.00   1.00    2.00    --   42.95  57.00  60.00   93
 10  \w     13.00 114.00   1.00    2.00    --   42.95  77.00 -90.00  101
 11  \w     55.00 127.00   1.00    2.00    --   42.95-178.00 150.00   72
 12  \w     85.00 178.00   1.00    8.00    --  111.00  61.00 150.00   93
 13  \w     81.00 178.00   1.00    8.00    --  111.00  77.00 -90.00   97
 14  \w     81.00 178.00   1.00    8.00    --  111.00  77.00  30.00   97
 15  \w     41.00 122.00   1.00    8.00    --  111.00-125.00   0.00   81
 16  \w     85.00 178.00   1.00    8.00    --  111.00  61.00-180.00   93
 17  \w     81.00 178.00   1.00    8.00    --  111.00  77.00-150.00   97
 18  \w     85.00 178.00   1.00    8.00    --  111.00  61.00 120.00   93
 19  \w     81.00 178.00   1.00    8.00    --  111.00  77.00  90.00   97
 20  \w     86.00 178.00   1.00    8.00    --  111.00  56.00 102.43   92
 21  \w     40.00 141.00   1.00    8.00    --  111.00 -77.00 150.00  101
 22  \w     85.00 178.00   1.00    8.00    --  111.00  61.00 -60.00   93
 23  \w     81.00 178.00   1.00    8.00    --  111.00  77.00 150.00   97
 24  \w     85.00 178.00   1.00    8.00    --  111.00  61.00 -90.00   93
 25  \w     85.00 178.00   1.00    8.00    --  111.00  61.00   0.00   93
 26  \w     31.00 109.00   1.00    8.00    --  111.00 -94.00 150.00   78
 27  \w     31.00 109.00   1.00    8.00    --  111.00 -94.00  60.00   78
 28  \w     85.00 178.00   1.00    8.00    --  111.00  61.00  30.00   93
 29  \w     81.00 178.00   1.00    8.00    --  111.00  77.00-180.00   97
 30  \w     81.00 178.00   1.00    8.00    --  111.00  77.00 120.00   97
 31  \w     81.00 178.00   1.00    8.00    --  111.00  77.00  60.00   97
 32  \w     81.00 178.00   1.00    8.00    --  111.00  77.00 -30.00   97
 33  \w     85.00 178.00   1.00    8.00    --  111.00  61.00-120.00   93
 34  \w     85.00 178.00   1.00    8.00    --  111.00  61.00  90.00   93
 35  \w     81.00 178.00   1.00    8.00    --  111.00  77.00-120.00   97
 36  \w     85.00 178.00   1.00    8.00    --  111.00  61.00 -30.00   93
 37  \w     85.00 178.00   1.00    8.00    --  111.00  61.00-150.00   93
 38  \w     40.00 141.00   1.00    8.00    --  111.00 -77.00 -30.00  101
 39  \w     88.00 178.00   1.00    8.00    --  111.00  47.00 -26.10   90
 40  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00 150.00  171
 41  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00 -30.00  171
 42  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00 -60.00  171
 43  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00-120.00  171
 44  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00 -90.00  171
 45  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00-180.00  171
 46  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00-150.00  171
 47  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00   0.00  171
 48  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00  30.00  171
 49  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00  60.00  171
 50  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00  90.00  171
 51  \w   -124.00  47.00   1.00    2.00    --  -38.50   0.00 120.00  171
 52  \w     22.00 114.00   1.00    2.00    --   42.95  39.00 134.00   92
 53  \w     13.00 114.00   1.00    2.00    --   42.95  77.00-150.00  101
 54  \w     81.00 178.00   1.00    8.00    --  111.00  77.00   0.00   97
 55  \w     89.00 178.00   1.00    8.00    --  111.00  45.00 -60.00   89
 56  \w     31.00 109.00   1.00    8.00    --  111.00 -94.00-120.00   78
;
_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      0.1283625000
_diffrn_orient_matrix_UB_12      0.0865857000
_diffrn_orient_matrix_UB_13      0.0227272000
_diffrn_orient_matrix_UB_21      0.0223636000
_diffrn_orient_matrix_UB_22      -0.3369377000
_diffrn_orient_matrix_UB_23      0.0344149000
_diffrn_orient_matrix_UB_31      0.0267106000
_diffrn_orient_matrix_UB_32      -0.1337491000
_diffrn_orient_matrix_UB_33      -0.0718125000
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17356
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.058
_diffrn_reflns_theta_min         4.754
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    68.286
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.30a (Agilent, 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            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    4.242
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.021
_refine_diff_density_max         3.379
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0949P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1506
_reflns_number_total             1661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00342d1.cif
_cod_data_source_block           glatthor06
_cod_depositor_comments
'Adding full bibliography for 7045735--7045741.cif.'
_cod_database_code               7045735
_chemical_oxdiff_formula         ' C4H6Au2S4'
_chemical_oxdiff_usercomment     ' '
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.320
_oxdiff_exptl_absorpt_empirical_full_min 0.463
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_shelx_res_checksum              14539
_shelxl_version_number           2014-3
_twin_special_details
;
Component 2 rotated by 179.9547\% 
 around [0.97 -0.00 -0.25] (reciprocal) or [1.00 0.00 0.00] (direct)
;