Silver(i) dithiocarboxylate complexes - clustering and aggregation.
Grote, Johanna; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6036–6040; doi:10.1039/c8dt00279g

data_7045856
_publ_section_title
;
 Silver(i) dithiocarboxylate complexes - clustering and aggregation.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6036
_journal_page_last               6040
_journal_paper_doi               10.1039/c8dt00279g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '2(C48 H69 Ag3 S6)'
_chemical_formula_sum            'C96 H138 Ag6 S12'
_chemical_formula_weight         2324.00
_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             2017-07-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.7961(12)
_cell_angle_beta                 100.7434(10)
_cell_angle_gamma                110.6845(17)
_cell_formula_units_Z            2
_cell_length_a                   14.8463(2)
_cell_length_b                   15.5737(3)
_cell_length_c                   31.3910(3)
_cell_measurement_reflns_used    57567
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.6720
_cell_measurement_theta_min      3.0240
_cell_volume                     6645.95(19)
_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      100.01(10)
_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 1.000
_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    -83.00 -33.00   1.00   12.50    --  -26.35 -57.00-180.00   50
  2  \w   -104.00 -25.00   1.00   12.50    --  -26.35 -19.00-120.00   79
  3  \w    -83.00 -11.00   1.00   12.50    --  -26.35 -77.00   0.00   72
  4  \w    -47.00   3.00   1.00   12.50    --  -26.35 -77.00-180.00   50
  5  \w    -93.00 -59.00   1.00   12.50    --  -26.35 -37.00 150.00   34
  6  \w    -55.00  -4.00   1.00   12.50    --  -26.35 -37.00 150.00   51
  7  \w    -90.00 -38.00   1.00   12.50    --  -26.35 -77.00 120.00   52
  8  \w    -73.00  49.00   1.00   12.50    --  -26.35   0.00  30.00  122
  9  \w    -94.00 -54.00   1.00   12.50    --  -26.35 -57.00  60.00   40
 10  \w    -28.00  47.00   1.00   12.50    --  -26.35  77.00  90.00   75
 11  \w    -15.00  11.00   1.00   12.50    --  -26.35 -19.00-120.00   26
 12  \w    -81.00  -2.00   1.00   12.50    --  -26.35 125.00   1.00   79
 13  \w    -29.00   0.00   1.00   12.50    --  -26.35 -57.00-180.00   29
 14  \w    -37.00   4.00   1.00   12.50    --  -26.35 -77.00-120.00   41
 15  \w    -94.00  -9.00   1.00   12.50    --  -26.35 -57.00   0.00   85
 16  \w    -29.00  -3.00   1.00   12.50    --  -26.35 -77.00 120.00   26
 17  \w    -94.00 -68.00   1.00   12.50    --  -26.35 145.00 168.00   26
 18  \w    -77.00 -24.00   1.00   12.50    --  -26.35 -57.00 -60.00   53
 19  \w    -85.00 -57.00   1.00   12.50    --  -26.35 -77.00-180.00   28
 20  \w    -48.00 -12.00   1.00   12.50    --  -26.35 -57.00  60.00   36
 21  \w   -110.00 -35.00   1.00   12.50    --  -26.35-178.00  90.00   75
 22  \w    -81.00  -3.00   1.00   12.50    --  -26.35 -77.00 -60.00   78
 23  \w    -39.00  -1.00   1.00   12.50    --  -26.35 -77.00  60.00   38
 24  \w    -99.00 -44.00   1.00   12.50    --  -26.35 -77.00  60.00   55
 25  \w    -87.00 -56.00   1.00   12.50    --  -26.35 -77.00-120.00   31
 26  \w    -49.00 -14.00   1.00   12.50    --  -26.35 145.00 168.00   35
 27  \w   -113.00 -86.00   1.00   12.50    --  -26.35   0.00  30.00   27
 28  \w    -91.00 -27.00   1.00   12.50    --  -26.35 -37.00  90.00   64
 29  \w     62.00 111.00   1.00   12.50    --   26.35-178.00  60.00   49
 30  \w     67.00 112.00   1.00   12.50    --   26.35-178.00  30.00   45
 31  \w      5.00  65.00   1.00   12.50    --   26.35 -99.00-180.00   60
 32  \w     38.00  92.00   1.00   50.00    --  111.00 -77.00  90.00   54
 33  \w    117.00 176.00   1.00   50.00    --  111.00  77.00 150.00   59
 34  \w     82.00 109.00   1.00   50.00    --  111.00  66.00-176.86   27
 35  \w     34.00 104.00   1.00   50.00    --  111.00 -94.00  30.00   70
 36  \w     42.00 138.00   1.00   50.00    --  111.00 -61.00-150.00   96
 37  \w     81.00 115.00   1.00   50.00    --  111.00  71.00 -81.61   34
 38  \w     82.00 109.00   1.00   50.00    --  111.00  68.00 -88.41   27
 39  \w     83.00 113.00   1.00   50.00    --  111.00  61.00 -60.00   30
 40  \w     83.00 121.00   1.00   50.00    --  111.00-125.00 -76.00   38
 41  \w     81.00 108.00   1.00   50.00    --  111.00  72.00-165.92   27
 42  \w    129.00 176.00   1.00   50.00    --  111.00  71.00-103.26   47
 43  \w     81.00 108.00   1.00   50.00    --  111.00  71.00-103.26   27
 44  \w    151.00 178.00   1.00   50.00    --  111.00  75.00  57.35   27
 45  \w     85.00 177.00   1.00   50.00    --  111.00  54.00  60.65   92
 46  \w     83.00 110.00   1.00   50.00    --  111.00  62.00   3.52   27
 47  \w    113.00 177.00   1.00   50.00    --  111.00  77.00   0.00   64
 48  \w     41.00 118.00   1.00   50.00    --  111.00-125.00-150.00   77
 49  \w     83.00 110.00   1.00   50.00    --  111.00  61.00   0.00   27
 50  \w     83.00 110.00   1.00   50.00    --  111.00  61.00-150.00   27
 51  \w     83.00 110.00   1.00   50.00    --  111.00  61.00  90.00   27
 52  \w     83.00 110.00   1.00   50.00    --  111.00  61.00-180.00   27
 53  \w     80.00 107.00   1.00   50.00    --  111.00  77.00   0.00   27
 54  \w    118.00 146.00   1.00   50.00    --  111.00  61.00 -60.00   28
 55  \w     83.00 111.00   1.00   50.00    --  111.00  61.00  30.00   28
 56  \w     87.00 114.00   1.00   50.00    --  111.00  45.00-120.00   27
 57  \w     87.00 114.00   1.00   50.00    --  111.00  45.00 150.00   27
 58  \w     80.00 106.00   1.00   50.00    --  111.00  77.00 150.00   26
 59  \w    125.00 174.00   1.00   50.00    --  111.00  75.00-131.53   49
 60  \w     83.00 110.00   1.00   50.00    --  111.00  61.00-120.00   27
 61  \w     80.00 107.00   1.00   50.00    --  111.00  75.00-131.53   27
 62  \w     83.00 110.00   1.00   50.00    --  111.00  61.00 -30.00   27
 63  \w     80.00 107.00   1.00   50.00    --  111.00  75.00  57.35   27
 64  \w     81.00 107.00   1.00   50.00    --  111.00  77.00-180.00   26
 65  \w     84.00 111.00   1.00   50.00    --  111.00  58.00 -40.47   27
 66  \w     83.00 110.00   1.00   50.00    --  111.00  61.00 120.00   27
 67  \w     49.00 121.00   1.00   50.00    --  111.00-125.00  30.00   72
 68  \w    145.00 173.00   1.00   50.00    --  111.00  61.00  97.59   28
 69  \w     85.00 112.00   1.00   50.00    --  111.00  55.00 -99.26   27
 70  \w     89.00 178.00   1.00   50.00    --  111.00  38.00 131.25   89
 71  \w     83.00 110.00   1.00   50.00    --  111.00  61.00 150.00   27
 72  \w     80.00 118.00   1.00   50.00    --  111.00  77.00  90.00   38
 73  \w    121.00 160.00   1.00   50.00    --  111.00  77.00-150.00   39
 74  \w     83.00 110.00   1.00   50.00    --  111.00  61.00  97.59   27
 75  \w    117.00 178.00   1.00   50.00    --  111.00  77.00  30.00   61
 76  \w     80.00 107.00   1.00   50.00    --  111.00  77.00  30.00   27
 77  \w     80.00 107.00   1.00   50.00    --  111.00  77.00-150.00   27
 78  \w     80.00 107.00   1.00   50.00    --  111.00  77.00 120.00   27
 79  \w     87.00 114.00   1.00   50.00    --  111.00  45.00   0.00   27
 80  \w     40.00 119.00   1.00   50.00    --  111.00-125.00 120.00   79
 81  \w     87.00 177.00   1.00   50.00    --  111.00  30.00 -90.00   90
 82  \w     81.00 178.00   1.00   50.00    --  111.00  71.00 -50.29   97
 83  \w     81.00 107.00   1.00   50.00    --  111.00  70.00  51.62   26
 84  \w    110.00 178.00   1.00   50.00    --  111.00  77.00-180.00   68
 85  \w     88.00 116.00   1.00   50.00    --  111.00  40.00-176.60   28
 86  \w     80.00 107.00   1.00   50.00    --  111.00  77.00-120.00   27
 87  \w    113.00 178.00   1.00   50.00    --  111.00  77.00 -30.00   65
 88  \w     80.00 107.00   1.00   50.00    --  111.00  77.00 -30.00   27
 89  \w     83.00 110.00   1.00   50.00    --  111.00  64.00-169.43   27
 90  \w     80.00 107.00   1.00   50.00    --  111.00  77.00  60.00   27
 91  \w     87.00 114.00   1.00   50.00    --  111.00  45.00  30.00   27
 92  \w     80.00 107.00   1.00   50.00    --  111.00 -94.00 -60.00   27
 93  \w     96.00 121.00   1.00   50.00    --  111.00-125.00-180.00   25
 94  \w     40.00  80.00   1.00   50.00    --  111.00-125.00-180.00   40
 95  \w    112.00 139.00   1.00   50.00    --  111.00 -77.00  90.00   27
 96  \w     80.00 107.00   1.00   50.00    --  111.00  76.00 124.11   27
 97  \w     86.00 115.00   1.00   50.00    --  111.00  48.00-174.27   29
 98  \w     84.00 156.00   1.00   50.00    --  111.00  58.00 -49.57   72
;
_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      0.0672256000
_diffrn_orient_matrix_UB_12      -0.0190887000
_diffrn_orient_matrix_UB_13      0.0393933000
_diffrn_orient_matrix_UB_21      0.0394151000
_diffrn_orient_matrix_UB_22      -0.0491607000
_diffrn_orient_matrix_UB_23      -0.0308464000
_diffrn_orient_matrix_UB_31      0.0822612000
_diffrn_orient_matrix_UB_32      0.0921079000
_diffrn_orient_matrix_UB_33      -0.0032872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            150620
_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         72.127
_diffrn_reflns_theta_min         2.876
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.955
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.078
_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            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       needle
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         26172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0811P)^2^+36.4818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21922
_reflns_number_total             26172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00279g2.cif
_cod_data_source_block           glatthor40
_cod_depositor_comments
'Adding full bibliography for 7045852--7045856.cif.'
_cod_original_cell_volume        6645.9(2)
_cod_database_code               7045856
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C100 H140 Ag6 S30'
_diffrn_oxdiff_ac3_digest_frames
;
01382d2d7271cf1a408d0596c8be2bbc960204108e5
;
_diffrn_oxdiff_ac3_digest_hkl
;
01a40d92501f7e69c8191789cb3877cad0fc06
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.60
_olex2_refinement_description
;
1. 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
2. Uiso/Uaniso restraints and constraints
Uanis(C28) = Uanis(C29A) = Uanis(C29B)
Uanis(C44A) = Uanis(C45A) = Uanis(C44B) = Uanis(C45B)
Uanis(C62A) = Uanis(C62B)
Uanis(C63A) = Uanis(C64A) = Uanis(C63B) = Uanis(C64B)
Uanis(C72A) = Uanis(C72B)
Uanis(C73A) = Uanis(C74A) = Uanis(C73B) = Uanis(C74B)
Uanis(C91A) = Uanis(C91B)
Uanis(C92B) = Uanis(C92A) = Uanis(C93A) = Uanis(C93B)
3. Others
 Sof(H27A)=Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H27)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(H43A)=Sof(C44B)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45B)=Sof(H45D)=
 Sof(H45E)=Sof(H45F)=1-FVAR(2)
 Sof(H43)=Sof(C44A)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45A)=Sof(H45A)=
 Sof(H45B)=Sof(H45C)=FVAR(2)
 Sof(C62B)=Sof(H62B)=Sof(C63B)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C64B)=
 Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(3)
 Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64A)=
 Sof(H64A)=Sof(H64B)=Sof(H64C)=FVAR(3)
 Sof(C72B)=Sof(H72B)=Sof(C73B)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(C74B)=
 Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(4)
 Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74A)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(4)
 Sof(H75A)=Sof(C77B)=Sof(H77D)=Sof(H77E)=Sof(H77F)=1-FVAR(5)
 Sof(H75)=Sof(C77A)=Sof(H77A)=Sof(H77B)=Sof(H77C)=FVAR(5)
 Sof(C91B)=Sof(H91B)=Sof(C92B)=Sof(H92D)=Sof(H92E)=Sof(H92F)=Sof(C93B)=
 Sof(H93D)=Sof(H93E)=Sof(H93F)=1-FVAR(6)
 Sof(C91A)=Sof(H91A)=Sof(C92A)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C93A)=
 Sof(H93A)=Sof(H93B)=Sof(H93C)=FVAR(6)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C14(H14), C24(H24), C27(H27), C27(H27A), C30(H30), C40(H40),
  C43(H43), C43(H43A), C46(H46), C56(H56), C59(H59), C62A(H62A), C62B(H62B),
 C72A(H72A), C72B(H72B), C75(H75), C75(H75A), C78(H78), C88(H88), C91A(H91A),
 C91B(H91B), C94(H94)
4.b Me refined with riding coordinates:
 C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F), C44A(H44A,H44B,H44C), C45A(H45A,
 H45B,H45C), C44B(H44D,H44E,H44F), C45B(H45D,H45E,H45F), C63A(H63A,H63B,H63C),
 C64A(H64A,H64B,H64C), C63B(H63D,H63E,H63F), C64B(H64D,H64E,H64F), C73A(H73A,
 H73B,H73C), C74A(H74A,H74B,H74C), C73B(H73D,H73E,H73F), C74B(H74D,H74E,H74F),
 C77A(H77A,H77B,H77C), C77B(H77D,H77E,H77F), C92A(H92A,H92B,H92C), C93A(H93A,
 H93B,H93C), C92B(H92D,H92E,H92F), C93B(H93D,H93E,H93F)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C20(H20), C22(H22), C36(H36), C38(H38), C52(H52), C54(H54),
 C68(H68), C70(H70), C84(H84), C86(H86)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C)
;
_shelx_res_checksum              27079
_shelx_fab_checksum              70811
_olex2_date_sample_data_collection 2017-06-29
_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 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.574