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_7250475
_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         'C17 H18 Ag N5 S3'
_chemical_formula_sum            'C17 H18 Ag N5 S3'
_chemical_formula_weight         496.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-26 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.456(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.839(2)
_cell_length_b                   19.437(3)
_cell_length_c                   8.4998(12)
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_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      2.6070
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_computing_cell_refinement
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_collection
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CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_molecular_graphics
;
Brandenburg & Putz (2006). Diamond 3.0. Crystal and Molecular
Structure Visualisation, University of Bonn, Germany
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.1105
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34705
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.622
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2419
_refine_ls_R_factor_gt           0.0983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+11.1939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1803
_reflns_number_total             4046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00275c2.cif
_cod_data_source_block           MB113
_cod_depositor_comments
'Adding full bibliography for 7250475--7250481.cif.'
_cod_original_cell_volume        1950.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250475
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.950
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              11705