#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:55:56 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250476.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_7250476
loop_
_publ_author_name
'Bahrani-Pour, Maryam'
'Beheshti, Azizolla'
'Sedaghat, Tahereh'
'Samiee, Sepideh'
'Soleymani-babadi, Susan'
'Shakeri, Fatemeh'
'Janczak, Jan'
'Parisi, Emmanuele'
_publ_section_title
;
 Effect of anion variation on the iodine adsorption capacity of new
 silver(i)-dithione coordination polymers
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4102
_journal_page_last               4115
_journal_paper_doi               10.1039/D5CE00275C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C8 H9 Ag N3 O3 S'
_chemical_formula_sum            'C8 H9 Ag N3 O3 S'
_chemical_formula_weight         335.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4384(4)
_cell_length_b                   7.9869(4)
_cell_length_c                   25.5132(11)
_cell_measurement_reflns_used    2524
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.3280
_cell_measurement_theta_min      3.4350
_cell_volume                     2127.05(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -62.00   1.00    9.22    --  -42.89 129.00 149.00   25
  2  ω    -94.00 -69.00   1.00    9.22    --  -42.89 140.00 -37.00   25
  3  ω     66.00  91.00   1.00    9.22    --   42.89 140.00 -37.00   25
  4  ω     30.00  55.00   1.00    9.22    --   42.89-140.00 -96.00   25
  5  ω     34.00  59.00   1.00   36.88    --   92.50-140.00 -96.00   25
  6  ω     95.00 120.00   1.00   36.88    --   92.50 129.00 149.00   25
  7  ω     27.00  82.00   1.00    9.22    --   42.89-125.00-180.00   55
  8  ω     21.00 117.00   1.00    9.22    --   42.89  37.00 150.00   96
  9  ω     58.00 113.00   1.00   36.88    --   92.50 -77.00   0.00   55
 10  ω    133.00 161.00   1.00   36.88    --   92.50 125.00  60.00   28
 11  ω     65.00 143.00   1.00   36.88    --   92.50  30.00-150.00   78
 12  ω     43.00  69.00   1.00   36.88    --   92.50-125.00-180.00   26
 13  ω     63.00 103.00   1.00   36.88    --   92.50  61.00  30.00   40
 14  ω     22.00  48.00   1.00   36.88    --   92.50 -77.00   0.00   26
 15  ω    114.00 139.00   1.00   36.88    --   92.50  61.00  30.00   25
 16  ω     85.00 144.00   1.00   36.88    --   92.50  15.00 -60.00   59
 17  ω     18.00  43.00   1.00   36.88    --   92.50 -87.00  19.43   25
 18  ω     77.00 102.00   1.00   36.88    --   92.50 -87.00  19.43   25
 19  ω     22.00  87.00   1.00   36.88    --   92.50-125.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1312207000
_diffrn_orient_matrix_UB_12      -0.0437196000
_diffrn_orient_matrix_UB_13      -0.0240029000
_diffrn_orient_matrix_UB_21      0.0549184000
_diffrn_orient_matrix_UB_22      -0.0284790000
_diffrn_orient_matrix_UB_23      0.0553284000
_diffrn_orient_matrix_UB_31      -0.0393107000
_diffrn_orient_matrix_UB_32      -0.1857152000
_diffrn_orient_matrix_UB_33      -0.0028516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            9423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.884
_diffrn_reflns_theta_max         66.884
_diffrn_reflns_theta_min         3.465
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45440
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0372
_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/[σ²(Fo²)+(0.0434P)²+1.4675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1459
_reflns_number_total             1887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00275c2.cif
_cod_data_source_block           mb102
_cod_depositor_comments
'Adding full bibliography for 7250475--7250481.cif.'
_cod_database_code               7250476
_shelx_shelxl_version_number     2016/6
_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 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.a Secondary CH2 refined with riding coordinates:
 C5(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H00A), C7(H00B), C4(H00E), C3(H00F)
2.c Idealised Me refined as rotating group:
 C2(H00G,H00H,H00I)
;
_olex2_date_sample_data_collection 2023-09-21
_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 2.024
_oxdiff_exptl_absorpt_empirical_full_min 0.660
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag01 Ag 0.38554(4) 0.79333(5) 0.41153(2) 0.05061(18) Uani 1 1 d . . . . .
S002 S 0.19891(12) 0.99101(16) 0.42070(5) 0.0428(3) Uani 1 1 d . . . . .
N003 N -0.0053(3) 0.8017(4) 0.38774(15) 0.0294(8) Uani 1 1 d . . . . .
O004 O 0.6383(4) 0.6549(5) 0.38636(15) 0.0551(10) Uani 1 1 d . . . . .
N005 N 0.1211(4) 0.8699(5) 0.32481(16) 0.0365(9) Uani 1 1 d . . . . .
O006 O 0.6669(4) 0.6343(7) 0.30346(16) 0.0670(13) Uani 1 1 d . . . . .
O007 O 0.5031(4) 0.7654(6) 0.33240(17) 0.0669(12) Uani 1 1 d . . . . .
N008 N 0.6049(4) 0.6839(6) 0.34067(16) 0.0408(10) Uani 1 1 d . . . . .
C009 C -0.0321(4) 0.6429(5) 0.47046(17) 0.0289(9) Uani 1 1 d . . . . .
C00A C 0.0570(5) 0.6517(6) 0.51057(19) 0.0340(10) Uani 1 1 d . . . . .
H00A H 0.096509 0.753404 0.517917 0.041 Uiso 1 1 calc R U . . .
C00B C -0.0883(5) 0.4889(6) 0.45992(18) 0.0342(10) Uani 1 1 d . . . . .
H00B H -0.147526 0.479756 0.432843 0.041 Uiso 1 1 calc R U . . .
C00C C -0.0670(5) 0.7957(6) 0.43962(19) 0.0362(11) Uani 1 1 d . . . . .
H00C H -0.159229 0.798651 0.435039 0.043 Uiso 1 1 calc R U . . .
H00D H -0.042458 0.894398 0.459372 0.043 Uiso 1 1 calc R U . . .
C00D C 0.1033(4) 0.8872(6) 0.37656(19) 0.0329(10) Uani 1 1 d . . . . .
C00E C -0.0541(5) 0.7317(6) 0.34296(19) 0.0396(11) Uani 1 1 d . . . . .
H00E H -0.127828 0.666856 0.340396 0.048 Uiso 1 1 calc R U . . .
C00F C 0.0238(5) 0.7738(7) 0.30384(19) 0.0427(12) Uani 1 1 d . . . . .
H00F H 0.014376 0.744050 0.268815 0.051 Uiso 1 1 calc R U . . .
C00G C 0.2213(6) 0.9513(8) 0.2940(2) 0.0571(16) Uani 1 1 d . . . . .
H00G H 0.210313 1.070526 0.295508 0.086 Uiso 1 1 calc R U . . .
H00H H 0.215780 0.914753 0.258191 0.086 Uiso 1 1 calc R U . . .
H00I H 0.303742 0.922072 0.307942 0.086 Uiso 1 1 calc R U . . .
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'
H H 0.0000 0.0000 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_
_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
_geom_angle_publ_flag
S002 Ag01 S002 108.29(2) . 8_655 ?
O007 Ag01 S002 99.54(12) . 8_655 ?
O007 Ag01 S002 122.54(11) . . ?
Ag01 S002 Ag01 147.38(6) . 8_665 ?
C00D S002 Ag01 101.16(16) . 8_665 ?
C00D S002 Ag01 94.94(16) . . ?
C00D N003 C00C 124.9(4) . . ?
C00D N003 C00E 110.0(4) . . ?
C00E N003 C00C 125.0(4) . . ?
C00D N005 C00F 109.7(4) . . ?
C00D N005 C00G 125.7(5) . . ?
C00F N005 C00G 124.4(4) . . ?
N008 O007 Ag01 109.9(3) . . ?
O004 N008 O007 119.4(5) . . ?
O006 N008 O004 121.6(5) . . ?
O006 N008 O007 119.0(5) . . ?
C00A C009 C00B 118.2(4) . . ?
C00A C009 C00C 120.7(4) . . ?
C00B C009 C00C 121.1(4) . . ?
C009 C00A H00A 119.4 . . ?
C009 C00A C00B 121.1(4) . 5_566 ?
C00B C00A H00A 119.4 5_566 . ?
C009 C00B C00A 120.7(4) . 5_566 ?
C009 C00B H00B 119.6 . . ?
C00A C00B H00B 119.6 5_566 . ?
N003 C00C C009 113.1(4) . . ?
N003 C00C H00C 109.0 . . ?
N003 C00C H00D 109.0 . . ?
C009 C00C H00C 109.0 . . ?
C009 C00C H00D 109.0 . . ?
H00C C00C H00D 107.8 . . ?
N003 C00D S002 126.3(4) . . ?
N005 C00D S002 127.9(4) . . ?
N005 C00D N003 105.8(4) . . ?
N003 C00E H00E 126.4 . . ?
C00F C00E N003 107.2(4) . . ?
C00F C00E H00E 126.4 . . ?
N005 C00F H00F 126.3 . . ?
C00E C00F N005 107.4(4) . . ?
C00E C00F H00F 126.3 . . ?
N005 C00G H00G 109.5 . . ?
N005 C00G H00H 109.5 . . ?
N005 C00G H00I 109.5 . . ?
H00G C00G H00H 109.5 . . ?
H00G C00G H00I 109.5 . . ?
H00H C00G H00I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag01 S002 2.5811(14) 8_655 ?
Ag01 S002 2.5185(13) . ?
Ag01 O007 2.373(4) . ?
S002 C00D 1.718(5) . ?
N003 C00C 1.473(6) . ?
N003 C00D 1.354(6) . ?
N003 C00E 1.370(6) . ?
O004 N008 1.239(6) . ?
N005 C00D 1.341(6) . ?
N005 C00F 1.381(7) . ?
N005 C00G 1.462(7) . ?
O006 N008 1.215(6) . ?
O007 N008 1.264(6) . ?
C009 C00A 1.384(7) . ?
C009 C00B 1.389(7) . ?
C009 C00C 1.497(7) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.391(7) 5_566 ?
C00B H00B 0.9300 . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.330(7) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9600 . ?
C00G H00H 0.9600 . ?
C00G H00I 0.9600 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag01 S002 C00D N003 -96.6(4) 8_665 . . . ?
Ag01 S002 C00D N003 111.9(4) . . . . ?
Ag01 S002 C00D N005 85.2(4) 8_665 . . . ?
Ag01 S002 C00D N005 -66.3(4) . . . . ?
Ag01 O007 N008 O004 -10.9(6) . . . . ?
Ag01 O007 N008 O006 168.4(4) . . . . ?
N003 C00E C00F N005 0.2(6) . . . . ?
C00A C009 C00B C00A 0.9(7) . . . 5_566 ?
C00A C009 C00C N003 102.3(5) . . . . ?
C00B C009 C00A C00B -0.9(7) . . . 5_566 ?
C00B C009 C00C N003 -78.0(5) . . . . ?
C00C N003 C00D S002 5.9(6) . . . . ?
C00C N003 C00D N005 -175.6(4) . . . . ?
C00C N003 C00E C00F 175.5(4) . . . . ?
C00C C009 C00A C00B 178.8(4) . . . 5_566 ?
C00C C009 C00B C00A -178.8(4) . . . 5_566 ?
C00D N003 C00C C009 -97.1(5) . . . . ?
C00D N003 C00E C00F -0.2(6) . . . . ?
C00D N005 C00F C00E -0.1(6) . . . . ?
C00E N003 C00C C009 87.8(6) . . . . ?
C00E N003 C00D S002 -178.4(4) . . . . ?
C00E N003 C00D N005 0.1(5) . . . . ?
C00F N005 C00D S002 178.5(4) . . . . ?
C00F N005 C00D N003 0.0(5) . . . . ?
C00G N005 C00D S002 -6.4(7) . . . . ?
C00G N005 C00D N003 175.1(5) . . . . ?
C00G N005 C00F C00E -175.3(5) . . . . ?
