#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:17:53 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7045853
loop_
_publ_author_name
'Grote, Johanna'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  28.00   1.00    8.03    --  -38.50  38.00 -60.00   83
  2  ω   -108.00  -5.00   1.00    8.03    --  -38.50 -19.00 -90.00  103
  3  ω    -45.00  32.00   1.00    8.03    --  -38.50  38.00  30.00   77
  4  ω     70.00 107.00   1.00    8.03    --   42.95  57.00  30.00   37
  5  ω     13.00 109.00   1.00    8.03    --   42.95  77.00 120.00   96
  6  ω     83.00 110.00   1.00    8.03    --   42.95  57.00 -90.00   27
  7  ω     91.00 126.00   1.00    8.03    --   42.95 178.00  90.00   35
  8  ω     13.00  66.00   1.00    8.03    --   42.95  77.00 -60.00   53
  9  ω     13.00  75.00   1.00    8.03    --   42.95  77.00  30.00   62
 10  ω     13.00  66.00   1.00    8.03    --   42.95  77.00-150.00   53
 11  ω     82.00 112.00   1.00    8.03    --   42.95  77.00-150.00   30
 12  ω     18.00  49.00   1.00    8.03    --   42.95  57.00  30.00   31
 13  ω     61.00 122.00   1.00    8.03    --   42.95 178.00 -90.00   61
 14  ω     18.00  53.00   1.00    8.03    --   42.95  57.00 -90.00   35
 15  ω     59.00 105.00   1.00    8.03    --   42.95 178.00-180.00   46
 16  ω    123.00 163.00   1.00   32.10    --  111.00  77.00  90.00   40
 17  ω     86.00 113.00   1.00   32.10    --  111.00  61.00 -60.00   27
 18  ω     54.00 117.00   1.00   32.10    --  111.00-125.00  30.00   63
 19  ω     43.00 137.00   1.00   32.10    --  111.00 -61.00-150.00   94
 20  ω     32.00  93.00   1.00   32.10    --  111.00 -94.00  60.00   61
 21  ω     84.00 124.00   1.00   32.10    --  111.00  63.00  38.99   40
 22  ω     85.00 112.00   1.00   32.10    --  111.00  61.00  66.30   27
 23  ω     85.00 111.00   1.00   32.10    --  111.00  61.00   0.00   26
 24  ω     45.00  71.00   1.00   32.10    --  111.00 -45.00 -30.00   26
 25  ω     97.00 122.00   1.00   32.10    --  111.00 -45.00 -30.00   25
 26  ω     85.00 137.00   1.00   32.10    --  111.00  61.00-120.00   52
 27  ω     81.00 107.00   1.00   32.10    --  111.00  77.00 120.00   26
 28  ω     81.00 120.00   1.00   32.10    --  111.00  77.00  90.00   39
 29  ω     81.00 107.00   1.00   32.10    --  111.00  77.00 150.00   26
 30  ω     62.00 108.00   1.00   32.10    --  111.00 -94.00-120.00   46
 31  ω     85.00 120.00   1.00   32.10    --  111.00  61.00 -90.00   35
 32  ω     85.00 135.00   1.00   32.10    --  111.00  61.00 -30.00   50
 33  ω     32.00 106.00   1.00   32.10    --  111.00 -94.00 120.00   74
 34  ω     85.00 168.00   1.00   32.10    --  111.00  61.00 120.00   83
 35  ω    118.00 175.00   1.00   32.10    --  111.00  77.00  60.00   57
 36  ω    126.00 173.00   1.00   32.10    --  111.00  63.00-145.20   47
 37  ω     81.00 107.00   1.00   32.10    --  111.00  77.00  60.00   26
 38  ω    111.00 172.00   1.00   32.10    --  111.00  77.00   0.00   61
 39  ω     81.00 107.00   1.00   32.10    --  111.00  77.00   0.00   26
 40  ω     81.00 178.00   1.00   32.10    --  111.00  77.00 -90.00   97
 41  ω     85.00 177.00   1.00   32.10    --  111.00  61.00 150.00   92
 42  ω     85.00 111.00   1.00   32.10    --  111.00  61.00-180.00   26
 43  ω     81.00 107.00   1.00   32.10    --  111.00  77.00-150.00   26
 44  ω     81.00 107.00   1.00   32.10    --  111.00  77.00-180.00   26
 45  ω     81.00 107.00   1.00   32.10    --  111.00  77.00 -30.00   26
 46  ω    117.00 178.00   1.00   32.10    --  111.00  77.00 -30.00   61
 47  ω     81.00 107.00   1.00   32.10    --  111.00  77.00  30.00   26
 48  ω    111.00 176.00   1.00   32.10    --  111.00  77.00  30.00   65
 49  ω     81.00 160.00   1.00   32.10    --  111.00  77.00-120.00   79
 50  ω    118.00 150.00   1.00   32.10    --  111.00  77.00 -60.00   32
 51  ω     81.00 113.00   1.00   32.10    --  111.00  77.00 -60.00   32
 52  ω     85.00 111.00   1.00   32.10    --  111.00  61.00-150.00   26
 53  ω     90.00 115.00   1.00   32.10    --  111.00  45.00   0.00   25
 54  ω     85.00 120.00   1.00   32.10    --  111.00  61.00  30.00   35
 55  ω     85.00 114.00   1.00   32.10    --  111.00  61.00  90.00   29
 56  ω     32.00 107.00   1.00   32.10    --  111.00 -94.00-180.00   75
 57  ω     84.00 115.00   1.00   32.10    --  111.00  63.00-145.20   31
 58  ω     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       'ω 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/[σ²(Fo²)+(0.0281P)²+3.8145P] where P=(Fo²+2Fc²)/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 > 2σ(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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
Ag1 Ag 0.52712(2) 0.33943(2) 0.45588(3) 0.02238(9) Uani 1 1 d
S1 S 0.45303(2) 0.38420(7) 0.61303(11) 0.01586(14) Uani 1 1 d
S2 S 0.41096(2) 0.24066(7) 0.23328(11) 0.01761(15) Uani 1 1 d
F1 F 0.38030(5) 0.04607(16) 0.5791(3) 0.0200(3) Uani 1 1 d
F2 F 0.30583(6) -0.00443(17) 0.8040(3) 0.0229(4) Uani 1 1 d
F3 F 0.25856(6) 0.18954(19) 0.9919(3) 0.0261(4) Uani 1 1 d
F4 F 0.28635(5) 0.43469(18) 0.9483(3) 0.0242(4) Uani 1 1 d
F5 F 0.35999(5) 0.48867(15) 0.7155(3) 0.0182(3) Uani 1 1 d
C1 C 0.37234(8) 0.2696(3) 0.6341(4) 0.0142(5) Uani 1 1 d
C2 C 0.35750(9) 0.1447(3) 0.6648(5) 0.0154(5) Uani 1 1 d
C3 C 0.31948(9) 0.1168(3) 0.7840(5) 0.0176(5) Uani 1 1 d
C4 C 0.29580(9) 0.2150(3) 0.8802(5) 0.0183(6) Uani 1 1 d
C5 C 0.30996(9) 0.3396(3) 0.8583(5) 0.0168(6) Uani 1 1 d
C6 C 0.34791(9) 0.3658(3) 0.7371(4) 0.0147(5) Uani 1 1 d
C7 C 0.41199(9) 0.2971(3) 0.4924(4) 0.0143(5) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 5 0 0.0279
-2 -5 0 0.0279
1 0 -4 0.0674
-1 0 4 0.0674
-1 0 0 0.0033
1 0 0 0.0033
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S1 Ag1 Ag1 157.230(16) 4_656 4_655
S1 Ag1 Ag1 79.324(17) . 4_655
S1 Ag1 S1 78.73(2) . 4_656
S2 Ag1 Ag1 92.254(18) 4_655 4_655
S2 Ag1 S1 110.51(2) 4_655 4_656
S2 Ag1 S1 163.61(3) 4_655 .
Ag1 S1 Ag1 97.46(2) . 4_656
C7 S1 Ag1 118.52(10) . 4_656
C7 S1 Ag1 113.50(10) . .
C7 S2 Ag1 105.74(10) . 4_655
C2 C1 C6 116.5(2) . .
C2 C1 C7 120.9(2) . .
C6 C1 C7 122.5(2) . .
F1 C2 C1 120.2(2) . .
F1 C2 C3 117.5(2) . .
C3 C2 C1 122.3(2) . .
F2 C3 C2 120.2(3) . .
F2 C3 C4 120.5(2) . .
C4 C3 C2 119.4(3) . .
F3 C4 C3 120.0(3) . .
F3 C4 C5 119.9(3) . .
C5 C4 C3 120.2(2) . .
F4 C5 C4 119.9(2) . .
F4 C5 C6 120.5(3) . .
C4 C5 C6 119.6(3) . .
F5 C6 C1 120.3(2) . .
F5 C6 C5 117.7(2) . .
C5 C6 C1 122.0(3) . .
S2 C7 S1 126.93(17) . .
C1 C7 S1 116.6(2) . .
C1 C7 S2 116.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag1 2.9614(4) 4_655
Ag1 S1 2.6908(7) 4_656
Ag1 S1 2.4751(6) .
Ag1 S2 2.4197(7) 4_655
S1 C7 1.700(3) .
S2 C7 1.660(3) .
F1 C2 1.342(3) .
F2 C3 1.337(3) .
F3 C4 1.337(3) .
F4 C5 1.336(3) .
F5 C6 1.341(3) .
C1 C2 1.391(4) .
C1 C6 1.391(4) .
C1 C7 1.497(4) .
C2 C3 1.384(4) .
C3 C4 1.377(4) .
C4 C5 1.377(4) .
C5 C6 1.385(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Ag1 S1 C7 S2 -141.81(15) 4_656
Ag1 S1 C7 S2 -28.4(2) .
Ag1 S1 C7 C1 38.9(2) 4_656
Ag1 S1 C7 C1 152.29(17) .
Ag1 S2 C7 S1 -10.0(2) 4_655
Ag1 S2 C7 C1 169.27(18) 4_655
F1 C2 C3 F2 -2.3(4) .
F1 C2 C3 C4 178.1(2) .
F2 C3 C4 F3 -0.9(4) .
F2 C3 C4 C5 -179.8(3) .
F3 C4 C5 F4 -0.2(4) .
F3 C4 C5 C6 -178.2(2) .
F4 C5 C6 F5 0.5(4) .
F4 C5 C6 C1 -177.5(2) .
C1 C2 C3 F2 178.2(2) .
C1 C2 C3 C4 -1.4(4) .
C2 C1 C6 F5 -179.9(2) .
C2 C1 C6 C5 -2.0(4) .
C2 C1 C7 S1 -126.0(2) .
C2 C1 C7 S2 54.6(3) .
C2 C3 C4 F3 178.7(3) .
C2 C3 C4 C5 -0.2(4) .
C3 C4 C5 F4 178.7(3) .
C3 C4 C5 C6 0.7(4) .
C4 C5 C6 F5 178.5(2) .
C4 C5 C6 C1 0.5(4) .
C6 C1 C2 F1 -177.1(2) .
C6 C1 C2 C3 2.4(4) .
C6 C1 C7 S1 55.5(3) .
C6 C1 C7 S2 -123.9(2) .
C7 C1 C2 F1 4.3(4) .
C7 C1 C2 C3 -176.2(3) .
C7 C1 C6 F5 -1.4(4) .
C7 C1 C6 C5 176.6(3) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.1116 4.9911 0.0009 -0.0525 0.0141 -0.7419
-2.1116 -4.9911 -0.0009 0.0525 -0.0141 0.7419
1.0857 -0.0021 -3.9996 1.0261 0.0551 -0.0793
-1.0857 0.0021 3.9996 -1.0261 -0.0551 0.0793
-1.0000 0.0029 -0.0006 0.0006 -0.0506 0.0060
1.0000 -0.0029 0.0006 -0.0006 0.0506 -0.0060
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.500 0.544 101.6 39.8
2 0.500 0.000 -0.162 101.6 39.8
