#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:43:08 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304899 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/14/7251474.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_7251474
loop_
_publ_author_name
'Alfuth, Jan'
'Chojnacki, Jarosław'
'Połoński, Tadeusz'
'Olszewska, Teresa'
_publ_section_title
;
 Structural diversity of supramolecular networks composed of
 2,1,3-chalcogenadiazole silver(i) complexes: the role of chalcogen
 bonding in molecular self--assembly
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1206
_journal_page_last               1214
_journal_paper_doi               10.1039/D5CE00963D
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C6 H4 Ag2 N4 O6 S'
_chemical_formula_sum            'C6 H4 Ag2 N4 O6 S'
_chemical_formula_weight         475.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-03-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-09-04 deposited with the CCDC.	2026-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.18(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.201(3)
_cell_length_b                   9.608(4)
_cell_length_c                   15.507(8)
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.50
_cell_volume                     1044.6(8)
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.136
_diffrn_reflns_theta_min         2.513
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.7922
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0238
_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)+(0.0495P)²+0.4077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1315
_reflns_number_total             1411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00963d2.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 7251474--7251487.cif.'
_cod_original_cell_volume        1044.6(9)
_cod_database_code               7251474
_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_max   0.796
_shelx_estimated_absorpt_t_min   0.345
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_shelx_res_file
;
TITL alf30_a.res in I2/a
    alf30.res
    created by SHELXL-2018/3 at 16:27:18 on 25-Mar-2022
REM Old TITL NAFTYLN2SE AGNO3
REM SHELXT solution in I2/a
REM R1 0.189, Rweak 0.008, Alpha 0.058, Orientation as input
REM Formula found by SHELXT: C1 Ag1 O3
CELL 0.71073 7.2005 9.608 15.5069 90 103.178 90
ZERR 4 0.0034 0.0037 0.0082 0 0.038 0
LATT 2
SYMM 0.5-X,+Y,-Z
SFAC C H Ag N O S
UNIT 24 16 8 16 24 4

L.S. 4 0 0
PLAN  12
SIZE 0.06 0.12 0.34
TEMP -153.15
BOND $H
list 4
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\Alf30.hkl">
REM </olex2.extras>

WGHT    0.049500    0.407700
EXTI    0.003123
FVAR       0.20520
AG1   3    0.432703    0.292494    0.317729    11.00000    0.02945    0.01175 =
         0.01743   -0.00059    0.01429    0.00052
S1    6    0.250000    0.236736    0.500000    10.50000    0.01229    0.00877 =
         0.01209    0.00000    0.00444    0.00000
O1    5    0.521316    0.351836    0.190450    11.00000    0.02704    0.00775 =
         0.01923   -0.00021    0.01062   -0.00320
O2    5    0.512470    0.561872    0.241078    11.00000    0.03424    0.01314 =
         0.01888   -0.00517    0.01240   -0.00110
O3    5    0.585213    0.527611    0.114306    11.00000    0.03383    0.01276 =
         0.01998    0.00374    0.01540   -0.00012
N1    4    0.291799    0.346243    0.427421    11.00000    0.00986    0.01063 =
         0.01379   -0.00061    0.00356   -0.00010
N2    4    0.539703    0.481606    0.181141    11.00000    0.01430    0.01141 =
         0.01421   -0.00085    0.00402   -0.00031
C1    1    0.274180    0.476785    0.457880    11.00000    0.00684    0.01057 =
         0.01126   -0.00129    0.00167    0.00033
C2    1    0.299418    0.603280    0.414737    11.00000    0.00811    0.01378 =
         0.01351    0.00150    0.00232   -0.00063
AFIX  43
H2    2    0.331590    0.604045    0.358633    11.00000   -1.20000
AFIX   0
C3    1    0.275255    0.724451    0.457714    11.00000    0.00973    0.01027 =
         0.01571    0.00148    0.00243   -0.00108
AFIX  43
H3    2    0.292389    0.810905    0.430826    11.00000   -1.20000
AFIX   0
HKLF 4




REM  alf30_a.res in I2/a
REM wR2 = 0.0647, GooF = S = 1.044, Restrained GooF = 1.044 for all data
REM R1 = 0.0238 for 1315 Fo > 4sig(Fo) and 0.0255 for all 1411 data
REM 88 parameters refined using 0 restraints

END

WGHT      0.0494      0.4240

REM Highest difference peak  0.786,  deepest hole -0.995,  1-sigma level  0.149
Q1    1   0.4119  0.2963  0.3767  11.00000  0.05    0.79
Q2    1   0.4559  0.2935  0.2696  11.00000  0.05    0.68
Q3    1   0.3806  0.6216  0.2573  11.00000  0.05    0.52
Q4    1   0.3041  0.3384  0.3192  11.00000  0.05    0.50
Q5    1   0.5370  0.3446  0.3007  11.00000  0.05    0.47
Q6    1   0.3147  0.6631  0.2994  11.00000  0.05    0.47
Q7    1   0.5186  0.5979  0.1489  11.00000  0.05    0.46
Q8    1   0.2800  0.2837  0.4589  11.00000  0.05    0.46
Q9    1   0.5180  0.5970  0.2277  11.00000  0.05    0.45
Q10   1   0.2500  0.4771  0.5000  10.50000  0.05    0.45
Q11   1   0.2668  0.2448  0.3042  11.00000  0.05    0.45
Q12   1   0.2234  0.6962  0.4373  11.00000  0.05    0.41
;
_shelx_res_checksum              93317
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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 0.43270(3) 0.29249(2) 0.31773(2) 0.01811(11) Uani 1 1 d . . . . .
S1 S 0.250000 0.23674(8) 0.500000 0.01078(15) Uani 1 2 d S T P . .
O1 O 0.5213(3) 0.35184(17) 0.19045(11) 0.0172(3) Uani 1 1 d . . . . .
O2 O 0.5125(3) 0.56187(18) 0.24108(11) 0.0211(4) Uani 1 1 d . . . . .
O3 O 0.5852(3) 0.52761(17) 0.11431(11) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.2918(2) 0.34624(19) 0.42742(12) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.5397(3) 0.4816(2) 0.18114(12) 0.0132(4) Uani 1 1 d . . . . .
C1 C 0.2742(3) 0.4768(2) 0.45788(12) 0.0096(4) Uani 1 1 d . . . . .
C2 C 0.2994(3) 0.6033(2) 0.41474(13) 0.0118(4) Uani 1 1 d . . . . .
H2 H 0.331590 0.604045 0.358633 0.014 Uiso 1 1 calc R . . . .
C3 C 0.2753(3) 0.7245(2) 0.45771(13) 0.0120(4) Uani 1 1 d . . . . .
H3 H 0.292389 0.810905 0.430826 0.014 Uiso 1 1 calc R . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.02945(15) 0.01175(14) 0.01743(14) -0.00059(5) 0.01429(9) 0.00052(6)
S1 0.0123(3) 0.0088(3) 0.0121(3) 0.000 0.0044(2) 0.000
O1 0.0270(8) 0.0078(7) 0.0192(8) -0.0002(6) 0.0106(6) -0.0032(6)
O2 0.0342(10) 0.0131(7) 0.0189(8) -0.0052(6) 0.0124(7) -0.0011(7)
O3 0.0338(9) 0.0128(7) 0.0200(8) 0.0037(6) 0.0154(7) -0.0001(7)
N1 0.0099(7) 0.0106(8) 0.0138(8) -0.0006(6) 0.0036(6) -0.0001(6)
N2 0.0143(8) 0.0114(9) 0.0142(8) -0.0008(6) 0.0040(6) -0.0003(7)
C1 0.0068(8) 0.0106(9) 0.0113(9) -0.0013(7) 0.0017(6) 0.0003(7)
C2 0.0081(8) 0.0138(9) 0.0135(8) 0.0015(7) 0.0023(6) -0.0006(7)
C3 0.0097(9) 0.0103(9) 0.0157(10) 0.0015(7) 0.0024(7) -0.0011(7)
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'
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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'
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
O1 Ag1 Ag1 80.80(6) . 7 ?
O1 Ag1 O2 78.72(6) . 4_545 ?
O2 Ag1 Ag1 72.11(5) 4_545 7 ?
N1 Ag1 Ag1 96.61(6) . 7 ?
N1 Ag1 O1 150.18(7) . . ?
N1 Ag1 O2 129.05(6) . 4_545 ?
N1 S1 N1 98.89(14) 2_556 . ?
N2 O1 Ag1 113.71(13) . . ?
N2 O2 Ag1 102.30(14) . 4 ?
S1 N1 Ag1 124.67(10) . . ?
C1 N1 Ag1 125.07(14) . . ?
C1 N1 S1 108.18(14) . . ?
O2 N2 O1 118.82(19) . . ?
O3 N2 O1 120.13(18) . . ?
O3 N2 O2 121.05(19) . . ?
N1 C1 C1 112.37(11) . 2_556 ?
N1 C1 C2 126.56(18) . . ?
C2 C1 C1 121.07(12) . 2_556 ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 116.98(18) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 C3 121.95(12) . 2_556 ?
C2 C3 H3 119.0 . . ?
C3 C3 H3 119.0 2_556 . ?
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 Ag1 3.0793(16) 7 ?
Ag1 O1 2.281(2) . ?
Ag1 O2 2.462(2) 4_545 ?
Ag1 N1 2.231(2) . ?
S1 N1 1.6183(19) . ?
S1 N1 1.6182(19) 2_556 ?
O1 N2 1.266(3) . ?
O2 N2 1.257(2) . ?
O3 N2 1.238(2) . ?
N1 C1 1.356(3) . ?
C1 C1 1.427(4) 2_556 ?
C1 C2 1.419(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(3) . ?
C3 C3 1.439(4) 2_556 ?
C3 H3 0.9500 . ?
