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#$Date: 2025-07-06 17:55:56 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250478.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_7250478
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         'C16 H18 Ag N4 S2, B F4, C2 H3 N'
_chemical_formula_sum            'C18 H21 Ag B F4 N5 S2'
_chemical_formula_weight         566.20
_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     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                100.491(4)
_cell_angle_beta                 106.509(5)
_cell_angle_gamma                92.957(4)
_cell_formula_units_Z            2
_cell_length_a                   8.7606(4)
_cell_length_b                   9.1372(4)
_cell_length_c                   14.8333(9)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.6310
_cell_measurement_theta_min      3.1170
_cell_volume                     1112.64(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
;
_computing_data_collection
;
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 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.249
_diffrn_reflns_theta_min         2.441
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7785
_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    1.690
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0609
_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/[σ²(Fo²)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2054
_reflns_number_total             4939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00275c2.cif
_cod_data_source_block           MB112_RT
_cod_depositor_comments
'Adding full bibliography for 7250475--7250481.cif.'
_cod_original_cell_volume        1112.65(10)
_cod_database_code               7250478
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.962
_exptl_absorpt_special_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 0.75254(6) 0.00422(5) 0.49684(4) 0.0843(2) Uani 1 1 d . . . . .
S1 S 0.62106(15) 0.04510(16) 0.61823(10) 0.0667(4) Uani 1 1 d . . . . .
C1 C 0.7389(5) 0.1928(6) 0.7031(3) 0.0440(12) Uani 1 1 d . . . . .
N1 N 0.8538(5) 0.1851(5) 0.7833(3) 0.0505(11) Uani 1 1 d . . . . .
C2 C 0.9178(6) 0.3248(6) 0.8325(4) 0.0568(14) Uani 1 1 d . . . . .
H2 H 1.000579 0.349432 0.889925 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8400(6) 0.4205(6) 0.7833(4) 0.0544(14) Uani 1 1 d . . . . .
H3 H 0.858066 0.524408 0.800934 0.065 Uiso 1 1 calc R U . . .
N2 N 0.7289(4) 0.3399(5) 0.7026(3) 0.0456(10) Uani 1 1 d . . . . .
C4 C 0.9038(6) 0.0441(6) 0.8123(4) 0.0723(17) Uani 1 1 d . . . . .
H41 H 0.822028 -0.036726 0.777582 0.108 Uiso 1 1 calc R U . . .
H42 H 0.920058 0.053843 0.879998 0.108 Uiso 1 1 calc R U . . .
H43 H 1.001912 0.023773 0.798143 0.108 Uiso 1 1 calc R U . . .
C5 C 0.6152(6) 0.4007(6) 0.6297(4) 0.0637(16) Uani 1 1 d . . . . .
H51 H 0.574093 0.485367 0.661359 0.076 Uiso 1 1 calc R U . . .
H52 H 0.525632 0.324996 0.595801 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6874(6) 0.4505(6) 0.5581(4) 0.0516(14) Uani 1 1 d . . . . .
C7 C 0.7733(6) 0.5905(6) 0.5785(4) 0.0553(14) Uani 1 1 d . . . . .
H7 H 0.786490 0.654002 0.637445 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8398(6) 0.6378(6) 0.5129(4) 0.0544(14) Uani 1 1 d . . . . .
H8 H 0.898831 0.731248 0.528527 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8183(5) 0.5458(6) 0.4244(4) 0.0449(12) Uani 1 1 d . . . . .
C10 C 0.7315(6) 0.4055(6) 0.4025(4) 0.0566(14) Uani 1 1 d . . . . .
H10 H 0.716315 0.342891 0.343021 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6678(6) 0.3592(6) 0.4693(4) 0.0536(14) Uani 1 1 d . . . . .
H11 H 0.610654 0.264927 0.454253 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8828(6) 0.5971(6) 0.3501(4) 0.0564(14) Uani 1 1 d . . . . .
H12A H 0.977758 0.667489 0.382424 0.068 Uiso 1 1 calc R U . . .
H12B H 0.914281 0.511596 0.313028 0.068 Uiso 1 1 calc R U . . .
N3 N 0.7657(4) 0.6690(4) 0.2841(3) 0.0443(10) Uani 1 1 d . . . . .
C13 C 0.7573(5) 0.8175(5) 0.2928(4) 0.0422(12) Uani 1 1 d . . . . .
S2 S 0.88417(15) 0.95836(15) 0.37505(10) 0.0641(4) Uani 1 1 d . . . . .
N4 N 0.6326(5) 0.8334(4) 0.2195(3) 0.0468(10) Uani 1 1 d . . . . .
C14 C 0.5608(6) 0.6959(7) 0.1690(4) 0.0632(15) Uani 1 1 d . . . . .
H14 H 0.469656 0.677121 0.115959 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6420(7) 0.5929(6) 0.2077(4) 0.0600(15) Uani 1 1 d . . . . .
H15 H 0.619580 0.489533 0.187089 0.072 Uiso 1 1 calc R U . . .
C16 C 0.5810(6) 0.9755(6) 0.1975(4) 0.0706(16) Uani 1 1 d . . . . .
H16A H 0.559506 1.034061 0.252364 0.106 Uiso 1 1 calc R U . . .
H16B H 0.485479 0.956856 0.143786 0.106 Uiso 1 1 calc R U . . .
H16C H 0.664009 1.029214 0.182061 0.106 Uiso 1 1 calc R U . . .
N5 N 0.3783(9) 0.2719(7) 0.2075(6) 0.112(2) Uani 1 1 d . . . . .
C17 C 0.3506(9) 0.2602(8) 0.1295(7) 0.083(2) Uani 1 1 d . . . . .
C18 C 0.3130(10) 0.2438(11) 0.0347(6) 0.144(3) Uani 1 1 d . . . . .
H18A H 0.252957 0.147756 0.004652 0.216 Uiso 1 1 calc R U . . .
H18B H 0.409194 0.250402 0.016251 0.216 Uiso 1 1 calc R U . . .
H18C H 0.249512 0.321257 0.014752 0.216 Uiso 1 1 calc R U . . .
B1 B -0.1803(11) 0.2588(9) 0.0731(7) 0.077(2) Uani 1 1 d . . . . .
F1 F -0.1688(7) 0.2796(5) 0.1644(4) 0.161(2) Uani 1 1 d . . . . .
F2 F -0.2271(8) 0.3790(7) 0.0384(4) 0.207(3) Uani 1 1 d . . . . .
F3 F -0.0436(6) 0.2468(9) 0.0626(5) 0.228(3) Uani 1 1 d . . . . .
F4 F -0.2712(9) 0.1434(8) 0.0199(5) 0.261(4) 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
S1 Ag1 S2 178.94(6) . 1_545 ?
C1 S1 Ag1 104.03(15) . . ?
N1 C1 N2 106.8(4) . . ?
N1 C1 S1 127.0(4) . . ?
N2 C1 S1 126.2(4) . . ?
C1 N1 C2 109.8(4) . . ?
C1 N1 C4 124.7(5) . . ?
C2 N1 C4 125.6(5) . . ?
C3 C2 N1 107.2(5) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 108.2(5) . . ?
C2 C3 H3 125.9 . . ?
N2 C3 H3 125.9 . . ?
C1 N2 C3 108.0(4) . . ?
C1 N2 C5 125.6(5) . . ?
C3 N2 C5 126.3(5) . . ?
N1 C4 H41 109.5 . . ?
N1 C4 H42 109.5 . . ?
H41 C4 H42 109.5 . . ?
N1 C4 H43 109.5 . . ?
H41 C4 H43 109.5 . . ?
H42 C4 H43 109.5 . . ?
N2 C5 C6 113.2(4) . . ?
N2 C5 H51 108.9 . . ?
C6 C5 H51 108.9 . . ?
N2 C5 H52 108.9 . . ?
C6 C5 H52 108.9 . . ?
H51 C5 H52 107.7 . . ?
C11 C6 C7 118.0(5) . . ?
C11 C6 C5 121.1(5) . . ?
C7 C6 C5 120.9(5) . . ?
C8 C7 C6 121.4(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 C12 121.0(5) . . ?
C10 C9 C12 119.5(5) . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C6 121.3(5) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
N3 C12 C9 112.9(4) . . ?
N3 C12 H12A 109.0 . . ?
C9 C12 H12A 109.0 . . ?
N3 C12 H12B 109.0 . . ?
C9 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 N3 C15 109.7(4) . . ?
C13 N3 C12 125.7(4) . . ?
C15 N3 C12 124.4(4) . . ?
N4 C13 N3 106.0(4) . . ?
N4 C13 S2 126.2(4) . . ?
N3 C13 S2 127.7(4) . . ?
C13 S2 Ag1 101.74(15) . 1_565 ?
C13 N4 C14 109.2(4) . . ?
C13 N4 C16 125.6(4) . . ?
C14 N4 C16 125.2(4) . . ?
C15 C14 N4 108.7(5) . . ?
C15 C14 H14 125.6 . . ?
N4 C14 H14 125.6 . . ?
C14 C15 N3 106.3(5) . . ?
C14 C15 H15 126.9 . . ?
N3 C15 H15 126.9 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 178.3(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F3 B1 F4 106.9(8) . . ?
F3 B1 F1 109.4(8) . . ?
F4 B1 F1 115.6(8) . . ?
F3 B1 F2 104.7(8) . . ?
F4 B1 F2 109.0(8) . . ?
F1 B1 F2 110.6(7) . . ?
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
Ag1 S1 2.3848(15) . ?
Ag1 S2 2.3931(15) 1_545 ?
S1 C1 1.724(5) . ?
C1 N1 1.338(6) . ?
C1 N2 1.352(5) . ?
N1 C2 1.354(6) . ?
N1 C4 1.480(6) . ?
C2 C3 1.331(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.366(6) . ?
C3 H3 0.9300 . ?
N2 C5 1.460(6) . ?
C4 H41 0.9600 . ?
C4 H42 0.9600 . ?
C4 H43 0.9600 . ?
C5 C6 1.505(7) . ?
C5 H51 0.9700 . ?
C5 H52 0.9700 . ?
C6 C11 1.384(7) . ?
C6 C7 1.387(7) . ?
C7 C8 1.386(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(6) . ?
C9 C12 1.507(7) . ?
C10 C11 1.384(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N3 1.475(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N3 C13 1.347(5) . ?
N3 C15 1.372(6) . ?
C13 N4 1.340(6) . ?
C13 S2 1.700(5) . ?
N4 C14 1.358(6) . ?
N4 C16 1.459(6) . ?
C14 C15 1.325(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N5 C17 1.096(9) . ?
C17 C18 1.327(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
B1 F3 1.258(8) . ?
B1 F4 1.274(8) . ?
B1 F1 1.306(9) . ?
B1 F2 1.331(9) . ?
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
Ag1 S1 C1 N1 -96.6(4) . . . . ?
Ag1 S1 C1 N2 85.7(4) . . . . ?
N2 C1 N1 C2 -0.9(5) . . . . ?
S1 C1 N1 C2 -178.9(3) . . . . ?
N2 C1 N1 C4 179.9(4) . . . . ?
S1 C1 N1 C4 1.9(7) . . . . ?
C1 N1 C2 C3 1.1(6) . . . . ?
C4 N1 C2 C3 -179.7(5) . . . . ?
N1 C2 C3 N2 -0.9(6) . . . . ?
N1 C1 N2 C3 0.3(5) . . . . ?
S1 C1 N2 C3 178.4(3) . . . . ?
N1 C1 N2 C5 -177.8(4) . . . . ?
S1 C1 N2 C5 0.3(6) . . . . ?
C2 C3 N2 C1 0.4(5) . . . . ?
C2 C3 N2 C5 178.5(4) . . . . ?
C1 N2 C5 C6 -101.0(6) . . . . ?
C3 N2 C5 C6 81.2(6) . . . . ?
N2 C5 C6 C11 98.1(6) . . . . ?
N2 C5 C6 C7 -83.0(6) . . . . ?
C11 C6 C7 C8 -0.9(6) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C10 -0.8(7) . . . . ?
C7 C8 C9 C12 177.2(4) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C12 C9 C10 C11 -178.1(4) . . . . ?
C9 C10 C11 C6 0.5(7) . . . . ?
C7 C6 C11 C10 -0.1(7) . . . . ?
C5 C6 C11 C10 178.9(4) . . . . ?
C8 C9 C12 N3 -91.9(6) . . . . ?
C10 C9 C12 N3 86.1(5) . . . . ?
C9 C12 N3 C13 96.6(5) . . . . ?
C9 C12 N3 C15 -79.1(6) . . . . ?
C15 N3 C13 N4 -2.5(5) . . . . ?
C12 N3 C13 N4 -178.6(4) . . . . ?
C15 N3 C13 S2 -179.1(4) . . . . ?
C12 N3 C13 S2 4.7(7) . . . . ?
N4 C13 S2 Ag1 89.7(4) . . . 1_565 ?
N3 C13 S2 Ag1 -94.3(4) . . . 1_565 ?
N3 C13 N4 C14 2.7(5) . . . . ?
S2 C13 N4 C14 179.4(4) . . . . ?
N3 C13 N4 C16 -177.7(4) . . . . ?
S2 C13 N4 C16 -1.0(7) . . . . ?
C13 N4 C14 C15 -2.0(6) . . . . ?
C16 N4 C14 C15 178.4(5) . . . . ?
N4 C14 C15 N3 0.5(6) . . . . ?
C13 N3 C15 C14 1.2(6) . . . . ?
C12 N3 C15 C14 177.5(4) . . . . ?
