Effect of anion variation on the iodine adsorption capacity of new silver(i)-dithione coordination polymers
Bahrani-Pour, Maryam; Beheshti, Azizolla; Sedaghat, Tahereh; Samiee, Sepideh; Soleymani-babadi, Susan; Shakeri, Fatemeh; Janczak, Jan; Parisi, Emmanuele; CrystEngComm 27 (2025) 4102–4115; doi:10.1039/D5CE00275C

data_7250481
_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         'C32 H36 Ag N8 S4, C N S'
_chemical_formula_sum            'C33 H36 Ag N9 S5'
_chemical_formula_weight         826.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                92.035(2)
_cell_angle_beta                 103.887(3)
_cell_angle_gamma                94.377(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4341(3)
_cell_length_b                   13.2016(3)
_cell_length_c                   16.9441(6)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    293
_cell_measurement_theta_max      66.4220
_cell_measurement_theta_min      3.3550
_cell_volume                     1823.31(10)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    -71.00 -35.00   1.00    1.00    --  -42.64 132.00 116.00   36
  2  \w    -92.00 -66.00   1.00    1.00    --  -42.64 137.00 -66.00   26
  3  \w     24.00  49.00   1.00    1.00    --   42.64-132.00  46.00   25
  4  \w     73.00  98.00   1.00    1.00    --   42.64 137.00 -66.00   25
  5  \w     28.00  53.00   1.00    1.00    --   42.64-137.00-130.00   25
  6  \w     57.00  88.00   1.00    1.00    --   92.50-137.00-130.00   31
  7  \w     94.00 119.00   1.00    1.00    --   92.50 132.00 116.00   25
  8  \w     32.00  57.00   1.00    1.00    --   92.50-132.00  46.00   25
  9  \w     90.00 115.00   1.00    1.00    --   92.50 137.00 -66.00   25
 10  \w     15.00 116.00   1.00    1.00    --   42.64  57.00 -60.00  101
 11  \w     24.00  86.00   1.00    1.00    --   42.64-125.00 150.00   62
 12  \w     19.00 116.00   1.00    1.00    --   42.64  37.00  60.00   97
 13  \w     77.00 104.00   1.00    1.00    --   92.50 -87.00 -79.49   27
 14  \w     77.00 109.00   1.00    1.00    --   92.50  45.00  90.00   32
 15  \w     26.00 112.00   1.00    1.00    --   92.50 -88.00 145.60   86
 16  \w     80.00 105.00   1.00    1.00    --   92.50 -87.00 -51.70   25
 17  \w     11.00  47.00   1.00    1.00    --   92.50 -87.00 -51.70   36
 18  \w     58.00 128.00   1.00    1.00    --   92.50 -88.00-124.26   70
 19  \w     14.00  61.00   1.00    1.00    --   92.50 -94.00   0.00   47
 20  \w     25.00 115.00   1.00    1.00    --   92.50 -38.00  15.27   90
 21  \w    132.00 158.00   1.00    1.00    --   92.50  45.00  90.00   26
 22  \w     44.00  81.00   1.00    1.00    --   92.50 -94.00  30.00   37
 23  \w     67.00 118.00   1.00    1.00    --   92.50 -45.00 120.00   51
 24  \w     57.00 108.00   1.00    1.00    --   92.50 -87.00 -19.15   51
 25  \w     54.00 105.00   1.00    1.00    --   92.50 -87.00  99.25   51
 26  \w     16.00 119.00   1.00    1.00    --   92.50 -30.00 120.00  103
 27  \w     15.00  41.00   1.00    1.00    --   92.50 -88.00-124.26   26
 28  \w     38.00  81.00   1.00    1.00    --   92.50 -94.00 -90.00   43
 29  \w     11.00 136.00   1.00    1.00    --   92.50 -15.00   0.00  125
 30  \w     10.00  44.00   1.00    1.00    --   92.50 -87.00  27.27   34
 31  \w     65.00 105.00   1.00    1.00    --   92.50 -87.00  69.93   40
 32  \w     36.00  62.00   1.00    1.00    --   92.50 -87.00 -79.49   26
 33  \w     64.00 128.00   1.00    1.00    --   92.50  61.00 -30.00   64
 34  \w     75.00 101.00   1.00    1.00    --   92.50  61.00 150.00   26
 35  \w    129.00 155.00   1.00    1.00    --   92.50  61.00 150.00   26
 36  \w     50.00  75.00   1.00    1.00    --   92.50 -61.00 120.00   25
 37  \w     97.00 122.00   1.00    1.00    --   92.50 -61.00 120.00   25
 38  \w     99.00 126.00   1.00    1.00    --   92.50 -88.00-170.82   27
 39  \w    105.00 139.00   1.00    1.00    --   92.50 -15.00 120.00   34
 40  \w     39.00  71.00   1.00    1.00    --   92.50 -94.00-150.00   32
 41  \w     41.00  76.00   1.00    1.00    --   92.50 -94.00  60.00   35
 42  \w     96.00 137.00   1.00    1.00    --   92.50 125.00 150.00   41
 43  \w     67.00  92.00   1.00    1.00    --   92.50 -61.00  90.00   25
 44  \w     65.00 125.00   1.00    1.00    --   92.50  30.00 -30.00   60
 45  \w     74.00 110.00   1.00    1.00    --   92.50 -88.00  33.38   36
 46  \w     46.00  71.00   1.00    1.00    --   92.50   1.00 -14.59   25
 47  \w     52.00  77.00   1.00    1.00    --   92.50-125.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1881019000
_diffrn_orient_matrix_UB_12      -0.0082218000
_diffrn_orient_matrix_UB_13      -0.0145876000
_diffrn_orient_matrix_UB_21      -0.0170100000
_diffrn_orient_matrix_UB_22      -0.0076061000
_diffrn_orient_matrix_UB_23      -0.0926439000
_diffrn_orient_matrix_UB_31      -0.0022308000
_diffrn_orient_matrix_UB_32      -0.1166812000
_diffrn_orient_matrix_UB_33      0.0018265000
_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  0.0552
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25225
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.944
_diffrn_reflns_theta_max         66.944
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.415
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55358
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00308(18)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0531P)^2^+0.6906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5556
_reflns_number_total             6439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00275c2.cif
_cod_data_source_block           mb101
_cod_depositor_comments
'Adding full bibliography for 7250475--7250481.cif.'
_cod_database_code               7250481
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 99.20
_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:
 C21(H21A,H21B), C28(H28A,H28B), C12(H12A,H12B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C24(H24), C7(H7), C8(H8), C10(H10), C32(H32), C23(H23),
 C14(H14), C27(H27), C20(H20), C13(H13), C19(H19), C3(H3), C11(H11), C2(H2)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C30(H30A,H30B,H30C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              42831
_olex2_date_sample_data_collection 2023-09-21
_olex2_submission_original_sample_id MB101
_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 2.079
_oxdiff_exptl_absorpt_empirical_full_min 0.728