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_7045852
_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         'C2 H3 Ag S2'
_chemical_formula_sum            'C2 H3 Ag S2'
_chemical_formula_weight         199.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-12-18
_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                90
_cell_angle_beta                 99.950(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.34406(20)
_cell_length_b                   6.15316(10)
_cell_length_c                   7.8771(2)
_cell_measurement_reflns_used    10208
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.4810
_cell_measurement_theta_min      4.7230
_cell_volume                     446.086(17)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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    'olex2.solve (Bourhis et al., 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   -116.00 -11.00   1.00    3.00    --  -42.33 -77.00 -60.00  105
  2  \w   -116.00 -11.00   1.00    3.00    --  -42.33 -77.00  30.00  105
  3  \w   -115.00 -20.00   1.00    3.00    --  -42.33 -38.00 -60.00   95
  4  \w   -116.00 -11.00   1.00    3.00    --  -42.33 -77.00-120.00  105
  5  \w   -116.00 -11.00   1.00    3.00    --  -42.33 -77.00  60.00  105
  6  \w   -116.00 -11.00   1.00    3.00    --  -42.33 -77.00-180.00  105
  7  \w   -112.00 -16.00   1.00    3.00    --  -42.33 -57.00  90.00   96
  8  \w   -121.00  -5.00   1.00    3.00    --  -42.33 -19.00 150.00  116
  9  \w    -30.00  65.00   1.00    3.00    --   42.33 -38.00-120.00   95
 10  \w     20.00  95.00   1.00    3.00    --   42.33-121.00  56.00   75
 11  \w     57.00 129.00   1.00    3.00    --   42.33 178.00-150.00   72
 12  \w     57.00 129.00   1.00    3.00    --   42.33 178.00 -60.00   72
 13  \w     30.00 109.00   1.00    9.50    --  111.00 -94.00-180.00   79
 14  \w     30.00 109.00   1.00    9.50    --  111.00 -94.00 120.00   79
 15  \w     94.00 178.00   1.00    9.50    --  111.00 125.00-180.00   84
 16  \w     41.00 139.00   1.00    9.50    --  111.00 -61.00-120.00   98
 17  \w     87.00 178.00   1.00    9.50    --  111.00  45.00  30.00   91
 18  \w     84.00 178.00   1.00    9.50    --  111.00  60.00 107.45   94
 19  \w     80.00 178.00   1.00    9.50    --  111.00  77.00 120.00   98
 20  \w     80.00 178.00   1.00    9.50    --  111.00  77.00 -30.00   98
 21  \w     87.00 178.00   1.00    9.50    --  111.00  45.00-150.00   91
 22  \w     83.00 178.00   1.00    9.50    --  111.00  61.00-120.00   95
 23  \w     87.00 178.00   1.00    9.50    --  111.00  45.00  90.00   91
 24  \w     83.00 178.00   1.00    9.50    --  111.00  61.00  60.00   95
 25  \w     83.00 178.00   1.00    9.50    --  111.00  61.00 120.00   95
 26  \w     87.00 178.00   1.00    9.50    --  111.00  45.00   0.00   91
 27  \w     39.00 121.00   1.00    9.50    --  111.00-125.00  60.00   82
 28  \w     83.00 178.00   1.00    9.50    --  111.00  61.00 -60.00   95
 29  \w     83.00 178.00   1.00    9.50    --  111.00  61.00-150.00   95
 30  \w     83.00 178.00   1.00    9.50    --  111.00  61.00 150.00   95
 31  \w     83.00 178.00   1.00    9.50    --  111.00  61.00  90.00   95
 32  \w     83.00 178.00   1.00    9.50    --  111.00  61.00   0.00   95
 33  \w     83.00 178.00   1.00    9.50    --  111.00  61.00 -30.00   95
 34  \w     83.00 178.00   1.00    9.50    --  111.00  61.00-180.00   95
 35  \w     87.00 178.00   1.00    9.50    --  111.00  45.00  60.00   91
 36  \w     80.00 178.00   1.00    9.50    --  111.00  77.00-150.00   98
 37  \w     30.00 109.00   1.00    9.50    --  111.00 -94.00-120.00   79
 38  \w     83.00 178.00   1.00    9.50    --  111.00  61.00 -90.00   95
 39  \w     87.00 178.00   1.00    9.50    --  111.00  45.00 -60.00   91
 40  \w     80.00 178.00   1.00    9.50    --  111.00  77.00 -60.00   98
 41  \w     80.00 178.00   1.00    9.50    --  111.00  77.00 150.00   98
 42  \w     87.00 178.00   1.00    9.50    --  111.00  45.00 -90.00   91
 43  \w     84.00 178.00   1.00    9.50    --  111.00  59.00  29.33   94
 44  \w   -115.00 -20.00   1.00    3.00    --  -42.33 -38.00  60.00   95
 45  \w   -115.00 -20.00   1.00    3.00    --  -42.33 -38.00 -90.00   95
 46  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00-180.00  173
 47  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00-120.00  173
 48  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00 -90.00  173
 49  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00 -60.00  173
 50  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00   0.00  173
 51  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00 -30.00  173
 52  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00  30.00  173
 53  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00  60.00  173
 54  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00  90.00  173
 55  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00 120.00  173
 56  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00 150.00  173
 57  \w    -44.00 129.00   1.00    3.00    --   42.33   0.00-150.00  173
;
_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      0.0225633000
_diffrn_orient_matrix_UB_12      0.2443081000
_diffrn_orient_matrix_UB_13      -0.0308044000
_diffrn_orient_matrix_UB_21      -0.1650878000
_diffrn_orient_matrix_UB_22      0.0380338000
_diffrn_orient_matrix_UB_23      -0.0170769000
_diffrn_orient_matrix_UB_31      0.0186128000
_diffrn_orient_matrix_UB_32      0.0416945000
_diffrn_orient_matrix_UB_33      0.1956079000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_av_unetI/netI     0.0043
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            26073
_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         71.888
_diffrn_reflns_theta_min         4.805
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    43.329
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.964
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+0.6017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1614
_reflns_number_total             1658
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00279g2.cif
_cod_data_source_block           glatthor12_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7045852--7045856.cif.'
_cod_original_cell_volume        446.087(18)
_cod_database_code               7045852
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C4 H6 Ag2 S4'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.6671(16)
 0.3329(16)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C)
;
_shelx_res_checksum              47130
_olex2_date_sample_data_collection 1453849200
_olex2_date_sample_submission    1453762800
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 5.080
_oxdiff_exptl_absorpt_empirical_full_min 0.474
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by 179.9841\% 
 around [-0.20 0.00 0.98] (reciprocal) or [0.00 0.00 1.00] (direct)
;