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_7045854
_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         'C100 H100 Ag4 S8, 5(C4 H10 O)'
_chemical_formula_sum            'C120 H150 Ag4 O5 S8'
_chemical_formula_weight         2360.35
_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             2017-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-22 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                104.5291(7)
_cell_angle_beta                 92.4516(8)
_cell_angle_gamma                108.1225(9)
_cell_formula_units_Z            2
_cell_length_a                   13.37747(14)
_cell_length_b                   18.07547(15)
_cell_length_c                   25.5036(2)
_cell_measurement_reflns_used    115179
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5430
_cell_measurement_theta_min      3.5070
_cell_volume                     5624.40(10)
_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      100.00(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   -100.00   5.00   1.00    2.46    --  -26.35 -77.00 150.00  105
  2  \w    -99.00  -4.00   1.00    2.46    --  -26.35 -38.00-150.00   95
  3  \w    -99.00  -4.00   1.00    2.46    --  -26.35 -38.00  30.00   95
  4  \w    -96.00   0.00   1.00    2.46    --  -26.35 -57.00-180.00   96
  5  \w   -112.00 -34.00   1.00    2.46    --  -26.35 178.00-150.00   78
  6  \w    -99.00  -4.00   1.00    2.46    --  -26.35 -38.00  60.00   95
  7  \w   -100.00   5.00   1.00    2.46    --  -26.35 -77.00-180.00  105
  8  \w   -105.00  11.00   1.00    2.46    --  -26.35 -19.00  60.00  116
  9  \w   -105.00  11.00   1.00    2.46    --  -26.35 -19.00 -90.00  116
 10  \w    -96.00   0.00   1.00    2.46    --  -26.35 -57.00 -60.00   96
 11  \w    -96.00   0.00   1.00    2.46    --  -26.35 -57.00 -30.00   96
 12  \w   -113.00 -35.00   1.00    2.46    --  -26.35-178.00-180.00   78
 13  \w   -100.00   5.00   1.00    2.46    --  -26.35 -77.00 -60.00  105
 14  \w    -58.00  47.00   1.00    2.46    --  -26.35  77.00  90.00  105
 15  \w    -96.00   0.00   1.00    2.46    --  -26.35 -57.00  30.00   96
 16  \w   -112.00 -34.00   1.00    2.46    --  -26.35 178.00 -60.00   78
 17  \w    -99.00  -4.00   1.00    2.46    --  -26.35 -38.00-150.00   95
 18  \w      1.00  66.00   1.00    2.46    --   26.35 -99.00 -60.00   65
 19  \w      1.00  66.00   1.00    2.46    --   26.35 -99.00-150.00   65
 20  \w     55.00 112.00   1.00    2.46    --   26.35-178.00 -60.00   57
 21  \w      1.00  66.00   1.00    2.46    --   26.35 -99.00 120.00   65
 22  \w     19.00  78.00   1.00    2.46    --   26.35-120.00  48.56   59
 23  \w     30.00 109.00   1.00    9.81    --  111.00 -94.00   0.00   79
 24  \w     30.00 109.00   1.00    9.81    --  111.00 -94.00 -90.00   79
 25  \w     82.00 178.00   1.00    9.81    --  111.00  68.00 179.36   96
 26  \w     83.00 178.00   1.00    9.81    --  111.00  61.00 -60.00   95
 27  \w     39.00 121.00   1.00    9.81    --  111.00-125.00 150.00   82
 28  \w     85.00 178.00   1.00    9.81    --  111.00  52.00  84.57   93
 29  \w     83.00 178.00   1.00    9.81    --  111.00  64.00   3.16   95
 30  \w     82.00 178.00   1.00    9.81    --  111.00  66.00-141.22   96
 31  \w     83.00 178.00   1.00    9.81    --  111.00  65.00 -29.59   95
 32  \w     81.00 178.00   1.00    9.81    --  111.00  70.00  34.48   97
 33  \w     83.00 178.00   1.00    9.81    --  111.00  61.00  60.00   95
 34  \w     81.00 178.00   1.00    9.81    --  111.00  73.00 -63.76   97
 35  \w     86.00 178.00   1.00    9.81    --  111.00  49.00 123.54   92
 36  \w     85.00 178.00   1.00    9.81    --  111.00  52.00  47.90   93
 37  \w     83.00 178.00   1.00    9.81    --  111.00  61.00 120.00   95
 38  \w     39.00 121.00   1.00    9.81    --  111.00-125.00 120.00   82
 39  \w     80.00 178.00   1.00    9.81    --  111.00  77.00 -60.00   98
 40  \w     83.00 178.00   1.00    9.81    --  111.00  61.00-180.00   95
 41  \w     83.00 178.00   1.00    9.81    --  111.00  61.00 -30.00   95
 42  \w     80.00 178.00   1.00    9.81    --  111.00  77.00-120.00   98
 43  \w     83.00 178.00   1.00    9.81    --  111.00  61.00-120.00   95
 44  \w     80.00 178.00   1.00    9.81    --  111.00  77.00  90.00   98
 45  \w     88.00 178.00   1.00    9.81    --  111.00  39.00 -94.17   90
 46  \w     80.00 178.00   1.00    9.81    --  111.00  77.00 -90.00   98
 47  \w     85.00 178.00   1.00    9.81    --  111.00  56.00 137.84   93
 48  \w     80.00 178.00   1.00    9.81    --  111.00  77.00  60.00   98
 49  \w     30.00 109.00   1.00    9.81    --  111.00 -94.00 -30.00   79
 50  \w     80.00 178.00   1.00    9.81    --  111.00  77.00-180.00   98
 51  \w     80.00 178.00   1.00    9.81    --  111.00  77.00 -30.00   98
 52  \w     87.00 178.00   1.00    9.81    --  111.00  45.00 -30.00   91
 53  \w     83.00 178.00   1.00    9.81    --  111.00  61.00  21.94   95
 54  \w     83.00 178.00   1.00    9.81    --  111.00  61.00-140.70   95
 55  \w     39.00 121.00   1.00    9.81    --  111.00-125.00 -30.00   82
 56  \w     87.00 178.00   1.00    9.81    --  111.00  45.00 -60.00   91
 57  \w     83.00 178.00   1.00    9.81    --  111.00  61.00-150.00   95
 58  \w     85.00 115.00   1.00    9.81    --  111.00  53.00-155.75   30
 59  \w     83.00 110.00   1.00    9.81    --  111.00  61.00 166.71   27
 60  \w     83.00 109.00   1.00    9.81    --  111.00  61.00   0.00   26
 61  \w     84.00 110.00   1.00    9.81    --  111.00  59.00  16.00   26
 62  \w     80.00 106.00   1.00    9.81    --  111.00  77.00 120.00   26
 63  \w     81.00 107.00   1.00    9.81    --  111.00  71.00  41.11   26
 64  \w     31.00  74.00   1.00    9.81    --  111.00 -94.00-150.00   43
 65  \w     83.00 109.00   1.00    9.81    --  111.00  61.00  90.00   26
 66  \w     67.00 106.00   1.00    9.81    --  111.00  15.00-150.00   39
 67  \w     80.00 107.00   1.00    9.81    --  111.00  75.00 140.21   27
 68  \w     87.00 114.00   1.00    9.81    --  111.00  45.00 120.00   27
 69  \w     80.00 107.00   1.00    9.81    --  111.00  77.00 150.00   27
 70  \w    114.00 177.00   1.00    9.81    --  111.00  77.00 150.00   63
 71  \w    153.00 178.00   1.00    9.81    --  111.00  66.00 142.78   25
 72  \w     83.00 109.00   1.00    9.81    --  111.00  61.00 -90.00   26
 73  \w     49.00 138.00   1.00    9.81    --  111.00 -61.00 -60.00   89
 74  \w     83.00 110.00   1.00    9.81    --  111.00  63.00-133.47   27
 75  \w     87.00 177.00   1.00    9.81    --  111.00  45.00   0.00   90
 76  \w     30.00 109.00   1.00    9.81    --  111.00 -94.00-180.00   79
 77  \w     83.00 114.00   1.00    9.81    --  111.00  61.00  30.00   31
 78  \w     39.00 121.00   1.00    9.81    --  111.00-125.00-180.00   82
 79  \w     83.00 109.00   1.00    9.81    --  111.00  63.00 -81.94   26
 80  \w     33.00  94.00   1.00    9.81    --  111.00 -94.00-120.00   61
 81  \w     82.00 108.00   1.00    9.81    --  111.00  66.00 142.78   26
 82  \w     86.00 112.00   1.00    9.81    --  111.00  49.00 -96.59   26
;
_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      -0.1161940000
_diffrn_orient_matrix_UB_12      -0.0437785000
_diffrn_orient_matrix_UB_13      -0.0263889000
_diffrn_orient_matrix_UB_21      -0.0124638000
_diffrn_orient_matrix_UB_22      -0.0597880000
_diffrn_orient_matrix_UB_23      0.0349363000
_diffrn_orient_matrix_UB_31      -0.0358310000
_diffrn_orient_matrix_UB_32      0.0567956000
_diffrn_orient_matrix_UB_33      0.0452252000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            194247
_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         72.129
_diffrn_reflns_theta_min         2.678
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.288
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.073
_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    1.394
_exptl_crystal_description       plate
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.706
_exptl_crystal_size_mid          0.501
_exptl_crystal_size_min          0.146
_refine_diff_density_max         2.828
_refine_diff_density_min         -2.246
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00027(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         22176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0527P)^2^+37.8201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1345
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21891
_reflns_number_total             22176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00279g2.cif
_cod_data_source_block           glatthor47
_cod_depositor_comments
'Adding full bibliography for 7045852--7045856.cif.'
_cod_original_cell_volume        5624.40(9)
_cod_database_code               7045854
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C122 H122 Ag4 O6 S8'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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
Uiso(C106) = Uiso(C126)
Uiso(C105) = Uiso(C125)
Uiso(O2) = Uiso(O2B)
Uiso(C107) = Uiso(C127)
Uiso(C128) = Uiso(C108)
Uiso(C102) = Uiso(C122)
Uiso(C101) = Uiso(C121)
Uiso(O1) = Uiso(O1B)
Uiso(C103) = Uiso(C123)
Uiso(C104) = Uiso(C124)
Uiso(O3) = Uiso(O3B)
Uiso(C129) = Uiso(C111)
Uiso(C112) = Uiso(C130)
Uiso(C131) = Uiso(C109)
Uiso(C110) = Uiso(C132)
Uiso(C140) = Uiso(C114)
Uiso(C113) = Uiso(C139)
Uiso(O4) = Uiso(O5B)
Uiso(C115) = Uiso(C137)
Uiso(C116) = Uiso(C138)
3. Others
 Fixed Sof: O1(0.5) O1B(0.5) O2(0.5) O2B(0.5) O3(0.5) O3B(0.5) O4(0.5)
 O4B(0.5) O5(0.5) O5B(0.5) C101(0.5) H10D(0.5) H10E(0.5) C102(0.5) H10F(0.5)
 H10G(0.5) H10H(0.5) C103(0.5) H10I(0.5) H10J(0.5) C104(0.5) H10K(0.5)
 H10L(0.5) H10M(0.5) C105(0.5) H10N(0.5) H10O(0.5) C106(0.5) H10P(0.5)
 H10Q(0.5) H10R(0.5) C107(0.5) H10S(0.5) H10T(0.5) C108(0.5) H10U(0.5)
 H10V(0.5) H10W(0.5) C109(0.5) H10X(0.5) H10Y(0.5) C110(0.5) H11A(0.5)
 H11B(0.5) H11C(0.5) C111(0.5) H11D(0.5) H11E(0.5) C112(0.5) H11F(0.5)
 H11G(0.5) H11H(0.5) C113(0.5) H11I(0.5) H11J(0.5) C114(0.5) H11K(0.5)
 H11L(0.5) H11M(0.5) C115(0.5) H11N(0.5) H11O(0.5) C116(0.5) H11P(0.5)
 H11Q(0.5) H11R(0.5) C117(0.5) H11S(0.5) H11T(0.5) C118(0.5) H11U(0.5)
 H11V(0.5) H11W(0.5) C119(0.5) H11X(0.5) H11Y(0.5) C120(0.5) H12W(0.5)
 H12X(0.5) H12Y(0.5) C121(0.5) H12A(0.5) H12B(0.5) C122(0.5) H12C(0.5)
 H12D(0.5) H12E(0.5) C123(0.5) H12F(0.5) H12G(0.5) C124(0.5) H12H(0.5)
 H12I(0.5) H12J(0.5) C125(0.5) H12K(0.5) H12L(0.5) C126(0.5) H12M(0.5)
 H12N(0.5) H12O(0.5) C127(0.5) H12P(0.5) H12Q(0.5) C128(0.5) H12R(0.5)
 H12S(0.5) H12T(0.5) C129(0.5) H12U(0.5) H12V(0.5) C130(0.5) H13A(0.5)
 H13B(0.5) H13C(0.5) C131(0.5) H13D(0.5) H13E(0.5) C132(0.5) H13F(0.5)
 H13G(0.5) H13H(0.5) C133(0.5) H13I(0.5) H13J(0.5) C134(0.5) H13K(0.5)
 H13L(0.5) H13M(0.5) C135(0.5) H13N(0.5) H13O(0.5) C136(0.5) H13P(0.5)
 H13Q(0.5) H13R(0.5) C137(0.5) H13S(0.5) H13T(0.5) C138(0.5) H13U(0.5)
 H13V(0.5) H13W(0.5) C139(0.5) H13X(0.5) H13Y(0.5) C140(0.5) H14D(0.5)
 H14E(0.5) H14F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C101(H10D,H10E), C103(H10I,H10J), C105(H10N,H10O), C107(H10S,H10T), C109(H10X,
 H10Y), C111(H11D,H11E), C113(H11I,H11J), C115(H11N,H11O), C117(H11S,H11T),
 C119(H11X,H11Y), C121(H12A,H12B), C123(H12F,H12G), C125(H12K,H12L), C127(H12P,
 H12Q), C129(H12U,H12V), C131(H13D,H13E), C133(H13I,H13J), C135(H13N,H13O),
 C137(H13S,H13T), C139(H13X,H13Y)
4.b Me refined with riding coordinates:
 C102(H10F,H10G,H10H), C104(H10K,H10L,H10M), C106(H10P,H10Q,H10R), C108(H10U,
 H10V,H10W), C110(H11A,H11B,H11C), C112(H11F,H11G,H11H), C114(H11K,H11L,H11M),
 C116(H11P,H11Q,H11R), C118(H11U,H11V,H11W), C120(H12W,H12X,H12Y), C122(H12C,
 H12D,H12E), C124(H12H,H12I,H12J), C126(H12M,H12N,H12O), C128(H12R,H12S,H12T),
 C130(H13A,H13B,H13C), C132(H13F,H13G,H13H), C134(H13K,H13L,H13M), C136(H13P,
 H13Q,H13R), C138(H13U,H13V,H13W), C140(H14D,H14E,H14F)
4.c 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)
4.d Idealised Me refined as rotating group:
 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)
;
_shelx_res_checksum              919
_olex2_date_sample_data_collection 2017-11-13
_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 8.375
_oxdiff_exptl_absorpt_empirical_full_min 0.391