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_7045853
_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         'Ag C7 F5 S2'
_chemical_formula_sum            'C7 Ag F5 S2'
_chemical_formula_weight         351.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-28 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.2479(5)
_cell_length_b                   10.4435(2)
_cell_length_c                   5.98706(10)
_cell_measurement_reflns_used    13194
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.2110
_cell_measurement_theta_min      2.9020
_cell_volume                     1891.28(6)
_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    'ShelXS (Sheldrick, 2008)'
_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    -55.00  28.00   1.00    8.03    --  -38.50  38.00 -60.00   83
  2  \w   -108.00  -5.00   1.00    8.03    --  -38.50 -19.00 -90.00  103
  3  \w    -45.00  32.00   1.00    8.03    --  -38.50  38.00  30.00   77
  4  \w     70.00 107.00   1.00    8.03    --   42.95  57.00  30.00   37
  5  \w     13.00 109.00   1.00    8.03    --   42.95  77.00 120.00   96
  6  \w     83.00 110.00   1.00    8.03    --   42.95  57.00 -90.00   27
  7  \w     91.00 126.00   1.00    8.03    --   42.95 178.00  90.00   35
  8  \w     13.00  66.00   1.00    8.03    --   42.95  77.00 -60.00   53
  9  \w     13.00  75.00   1.00    8.03    --   42.95  77.00  30.00   62
 10  \w     13.00  66.00   1.00    8.03    --   42.95  77.00-150.00   53
 11  \w     82.00 112.00   1.00    8.03    --   42.95  77.00-150.00   30
 12  \w     18.00  49.00   1.00    8.03    --   42.95  57.00  30.00   31
 13  \w     61.00 122.00   1.00    8.03    --   42.95 178.00 -90.00   61
 14  \w     18.00  53.00   1.00    8.03    --   42.95  57.00 -90.00   35
 15  \w     59.00 105.00   1.00    8.03    --   42.95 178.00-180.00   46
 16  \w    123.00 163.00   1.00   32.10    --  111.00  77.00  90.00   40
 17  \w     86.00 113.00   1.00   32.10    --  111.00  61.00 -60.00   27
 18  \w     54.00 117.00   1.00   32.10    --  111.00-125.00  30.00   63
 19  \w     43.00 137.00   1.00   32.10    --  111.00 -61.00-150.00   94
 20  \w     32.00  93.00   1.00   32.10    --  111.00 -94.00  60.00   61
 21  \w     84.00 124.00   1.00   32.10    --  111.00  63.00  38.99   40
 22  \w     85.00 112.00   1.00   32.10    --  111.00  61.00  66.30   27
 23  \w     85.00 111.00   1.00   32.10    --  111.00  61.00   0.00   26
 24  \w     45.00  71.00   1.00   32.10    --  111.00 -45.00 -30.00   26
 25  \w     97.00 122.00   1.00   32.10    --  111.00 -45.00 -30.00   25
 26  \w     85.00 137.00   1.00   32.10    --  111.00  61.00-120.00   52
 27  \w     81.00 107.00   1.00   32.10    --  111.00  77.00 120.00   26
 28  \w     81.00 120.00   1.00   32.10    --  111.00  77.00  90.00   39
 29  \w     81.00 107.00   1.00   32.10    --  111.00  77.00 150.00   26
 30  \w     62.00 108.00   1.00   32.10    --  111.00 -94.00-120.00   46
 31  \w     85.00 120.00   1.00   32.10    --  111.00  61.00 -90.00   35
 32  \w     85.00 135.00   1.00   32.10    --  111.00  61.00 -30.00   50
 33  \w     32.00 106.00   1.00   32.10    --  111.00 -94.00 120.00   74
 34  \w     85.00 168.00   1.00   32.10    --  111.00  61.00 120.00   83
 35  \w    118.00 175.00   1.00   32.10    --  111.00  77.00  60.00   57
 36  \w    126.00 173.00   1.00   32.10    --  111.00  63.00-145.20   47
 37  \w     81.00 107.00   1.00   32.10    --  111.00  77.00  60.00   26
 38  \w    111.00 172.00   1.00   32.10    --  111.00  77.00   0.00   61
 39  \w     81.00 107.00   1.00   32.10    --  111.00  77.00   0.00   26
 40  \w     81.00 178.00   1.00   32.10    --  111.00  77.00 -90.00   97
 41  \w     85.00 177.00   1.00   32.10    --  111.00  61.00 150.00   92
 42  \w     85.00 111.00   1.00   32.10    --  111.00  61.00-180.00   26
 43  \w     81.00 107.00   1.00   32.10    --  111.00  77.00-150.00   26
 44  \w     81.00 107.00   1.00   32.10    --  111.00  77.00-180.00   26
 45  \w     81.00 107.00   1.00   32.10    --  111.00  77.00 -30.00   26
 46  \w    117.00 178.00   1.00   32.10    --  111.00  77.00 -30.00   61
 47  \w     81.00 107.00   1.00   32.10    --  111.00  77.00  30.00   26
 48  \w    111.00 176.00   1.00   32.10    --  111.00  77.00  30.00   65
 49  \w     81.00 160.00   1.00   32.10    --  111.00  77.00-120.00   79
 50  \w    118.00 150.00   1.00   32.10    --  111.00  77.00 -60.00   32
 51  \w     81.00 113.00   1.00   32.10    --  111.00  77.00 -60.00   32
 52  \w     85.00 111.00   1.00   32.10    --  111.00  61.00-150.00   26
 53  \w     90.00 115.00   1.00   32.10    --  111.00  45.00   0.00   25
 54  \w     85.00 120.00   1.00   32.10    --  111.00  61.00  30.00   35
 55  \w     85.00 114.00   1.00   32.10    --  111.00  61.00  90.00   29
 56  \w     32.00 107.00   1.00   32.10    --  111.00 -94.00-180.00   75
 57  \w     84.00 115.00   1.00   32.10    --  111.00  63.00-145.20   31
 58  \w     88.00  99.00   1.00   32.10    --  111.00  50.00  66.08   11
;
_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      -0.0004477000
_diffrn_orient_matrix_UB_12      -0.0102869000
_diffrn_orient_matrix_UB_13      -0.2566741000
_diffrn_orient_matrix_UB_21      0.0505396000
_diffrn_orient_matrix_UB_22      -0.0185478000
_diffrn_orient_matrix_UB_23      -0.0000360000
_diffrn_orient_matrix_UB_31      -0.0063936000
_diffrn_orient_matrix_UB_32      -0.1459429000
_diffrn_orient_matrix_UB_33      0.0181551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            28780
_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         72.122
_diffrn_reflns_theta_min         2.922
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.682
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.207
_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 orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0214
_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^)+(0.0281P)^2^+3.8145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1718
_reflns_number_total             1869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00279g2.cif
_cod_data_source_block           glatthor11
_cod_depositor_comments
'Adding full bibliography for 7045852--7045856.cif.'
_cod_original_cell_volume        1891.27(6)
_cod_database_code               7045853
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C16 H5 Ag2 F10 S4'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              94772
_shelx_fab_checksum              38845
_olex2_date_sample_data_collection 1453736596.91
_olex2_date_sample_submission    1453676400
_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 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.689