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_7250476
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -87.00 -62.00   1.00    9.22    --  -42.89 129.00 149.00   25
  2  \w    -94.00 -69.00   1.00    9.22    --  -42.89 140.00 -37.00   25
  3  \w     66.00  91.00   1.00    9.22    --   42.89 140.00 -37.00   25
  4  \w     30.00  55.00   1.00    9.22    --   42.89-140.00 -96.00   25
  5  \w     34.00  59.00   1.00   36.88    --   92.50-140.00 -96.00   25
  6  \w     95.00 120.00   1.00   36.88    --   92.50 129.00 149.00   25
  7  \w     27.00  82.00   1.00    9.22    --   42.89-125.00-180.00   55
  8  \w     21.00 117.00   1.00    9.22    --   42.89  37.00 150.00   96
  9  \w     58.00 113.00   1.00   36.88    --   92.50 -77.00   0.00   55
 10  \w    133.00 161.00   1.00   36.88    --   92.50 125.00  60.00   28
 11  \w     65.00 143.00   1.00   36.88    --   92.50  30.00-150.00   78
 12  \w     43.00  69.00   1.00   36.88    --   92.50-125.00-180.00   26
 13  \w     63.00 103.00   1.00   36.88    --   92.50  61.00  30.00   40
 14  \w     22.00  48.00   1.00   36.88    --   92.50 -77.00   0.00   26
 15  \w    114.00 139.00   1.00   36.88    --   92.50  61.00  30.00   25
 16  \w     85.00 144.00   1.00   36.88    --   92.50  15.00 -60.00   59
 17  \w     18.00  43.00   1.00   36.88    --   92.50 -87.00  19.43   25
 18  \w     77.00 102.00   1.00   36.88    --   92.50 -87.00  19.43   25
 19  \w     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       '\w 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/[\s^2^(Fo^2^)+(0.0434P)^2^+1.4675P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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)
;
_shelx_res_checksum              76310
_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