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#$Date: 2026-03-05 13:43:08 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304899 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/14/7251486.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_7251486
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         'C16 H16 Ag N5 O3 Se2'
_chemical_formula_sum            'C16 H16 Ag N5 O3 Se2'
_chemical_formula_weight         592.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-02-14
_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                 98.577(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.0765(18)
_cell_length_b                   14.922(3)
_cell_length_c                   17.437(3)
_cell_measurement_reflns_used    5134
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      53.5
_cell_measurement_theta_min      2.45
_cell_volume                     1820.7(7)
_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)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3567
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.040
_diffrn_reflns_theta_min         2.362
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.3230
_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    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.729
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.1253
_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/[σ²(Fo²)+211.6686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3444
_refine_ls_wR_factor_ref         0.3516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3071
_reflns_number_total             3567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00963d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7251474--7251487.cif.'
_cod_database_code               7251486
_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   0.904
_shelx_estimated_absorpt_t_min   0.317
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.643(8)
 0.357(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C11(H11), C12(H12)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.7460(3) 0.59841(14) 0.49625(11) 0.0254(5) Uani 1 1 d . . . . .
Se1 Se 0.5591(4) 0.70405(19) 0.65125(15) 0.0260(6) Uani 1 1 d . . . . .
O1 O 1.390(3) 0.584(2) 0.5249(12) 0.050(7) Uani 1 1 d . . . . .
O2 O 1.167(6) 0.6873(16) 0.4942(15) 0.084(12) Uani 1 1 d . . . . .
O3 O 1.119(3) 0.5525(18) 0.4570(14) 0.050(6) Uani 1 1 d . . . . .
N1 N 0.758(3) 0.6481(16) 0.6179(12) 0.025(5) Uani 1 1 d . . . . .
N2 N 0.679(3) 0.7101(16) 0.7491(12) 0.028(5) Uani 1 1 d . . . . .
N5 N 1.226(5) 0.6143(19) 0.4915(17) 0.053(9) Uani 1 1 d . . . . .
C1 C 0.900(4) 0.6383(17) 0.6774(14) 0.021(5) Uani 1 1 d . . . . .
C2 C 0.851(4) 0.6704(19) 0.7507(14) 0.026(6) Uani 1 1 d . . . . .
C3 C 0.981(4) 0.6581(17) 0.8219(14) 0.021(5) Uani 1 1 d . . . . .
C4 C 1.154(4) 0.6156(17) 0.8161(15) 0.023(5) Uiso 1 1 d . . . . .
C5 C 1.196(4) 0.5863(19) 0.7436(16) 0.029(6) Uani 1 1 d . . . . .
H5 H 1.317319 0.559417 0.741713 0.034 Uiso 1 1 calc R . . . .
C6 C 1.074(4) 0.5945(17) 0.6775(15) 0.026(6) Uani 1 1 d . . . . .
H6 H 1.106622 0.570555 0.630610 0.031 Uiso 1 1 calc R . . . .
C7 C 1.299(5) 0.599(2) 0.8870(16) 0.039(7) Uani 1 1 d . . . . .
H7A H 1.285892 0.644118 0.926414 0.058 Uiso 1 1 calc GR . . . .
H7B H 1.428018 0.601650 0.872972 0.058 Uiso 1 1 calc GR . . . .
H7C H 1.278115 0.539032 0.907867 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.918(5) 0.692(2) 0.8971(16) 0.035(7) Uani 1 1 d . . . . .
H8A H 1.012024 0.735338 0.921929 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.910087 0.641286 0.932256 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.793041 0.720786 0.885312 0.053 Uiso 1 1 calc GR . . . .
Se2 Se 1.4300(4) 0.82018(19) 0.83380(15) 0.0256(6) Uani 1 1 d . . . . .
N3 N 1.305(4) 0.8196(16) 0.7356(13) 0.031(5) Uani 1 1 d . . . . .
N4 N 1.232(3) 0.8737(15) 0.8708(12) 0.025(5) Uani 1 1 d . . . . .
C9 C 1.141(4) 0.8608(18) 0.7367(14) 0.022(5) Uani 1 1 d . . . . .
C10 C 1.099(4) 0.8889(16) 0.8119(15) 0.022(5) Uani 1 1 d . . . . .
C11 C 0.924(4) 0.9316(18) 0.8165(17) 0.030(6) Uani 1 1 d . . . . .
H11 H 0.896741 0.951989 0.865267 0.036 Uiso 1 1 calc R . . . .
C12 C 0.796(4) 0.9440(19) 0.7520(16) 0.028(6) Uani 1 1 d . . . . .
H12 H 0.676246 0.970306 0.756957 0.033 Uiso 1 1 calc R . . . .
C13 C 0.834(4) 0.9184(16) 0.6747(14) 0.020(5) Uiso 1 1 d . . . . .
C14 C 1.007(5) 0.876(2) 0.6654(18) 0.043(8) Uani 1 1 d . . . . .
C15 C 1.063(4) 0.8473(19) 0.5915(15) 0.030(6) Uani 1 1 d . . . . .
H15A H 1.049407 0.782187 0.586040 0.045 Uiso 1 1 calc GR . . . .
H15B H 1.196952 0.863966 0.590491 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.981626 0.876910 0.548580 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.689(4) 0.939(2) 0.6032(17) 0.035(7) Uani 1 1 d . . . . .
H16A H 0.563732 0.950905 0.618960 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.678965 0.888165 0.567606 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.730229 0.992418 0.577105 0.053 Uiso 1 1 calc GR . . . .
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'
Se Se -0.0929 2.2259 '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
N1 Ag1 O3 91.7(9) . 3_766 ?
N4 Ag1 O3 116.4(8) 4_575 3_766 ?
N4 Ag1 N1 149.8(8) 4_575 . ?
N2 Se1 N1 92.7(10) . . ?
N5 O3 Ag1 108.8(18) . 3_766 ?
Se1 N1 Ag1 122.5(12) . . ?
C1 N1 Ag1 128.1(17) . . ?
C1 N1 Se1 109.3(16) . . ?
C2 N2 Se1 107.2(16) . . ?
O2 N5 O1 127(4) . . ?
O2 N5 O3 120(4) . . ?
O3 N5 O1 113(3) . . ?
N1 C1 C2 113(2) . . ?
N1 C1 C6 128(2) . . ?
C6 C1 C2 119(2) . . ?
N2 C2 C1 117(2) . . ?
N2 C2 C3 122(2) . . ?
C3 C2 C1 120(2) . . ?
C2 C3 C8 118(2) . . ?
C4 C3 C2 117(2) . . ?
C4 C3 C8 126(2) . . ?
C3 C4 C5 121(2) . . ?
C3 C4 C7 121(2) . . ?
C5 C4 C7 118(2) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 C4 123(3) . . ?
C6 C5 H5 118.5 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120(2) . . ?
C5 C6 H6 120.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 Se2 N4 92.5(10) . . ?
C9 N3 Se2 107.0(17) . . ?
Se2 N4 Ag1 120.7(11) . 4_676 ?
C10 N4 Ag1 131.7(18) . 4_676 ?
C10 N4 Se2 107.6(17) . . ?
N3 C9 C10 117(2) . . ?
N3 C9 C14 121(2) . . ?
C10 C9 C14 122(2) . . ?
N4 C10 C9 116(2) . . ?
N4 C10 C11 125(2) . . ?
C11 C10 C9 119(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 118.7 . . ?
C11 C12 C13 123(2) . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C16 120(2) . . ?
C14 C13 C12 120(2) . . ?
C14 C13 C16 119(2) . . ?
C9 C14 C15 118(3) . . ?
C13 C14 C9 116(2) . . ?
C13 C14 C15 126(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 O3 2.53(2) 3_766 ?
Ag1 N1 2.24(2) . ?
Ag1 N4 2.22(2) 4_575 ?
Se1 N1 1.81(2) . ?
Se1 N2 1.79(2) . ?
O1 N5 1.30(4) . ?
O2 N5 1.17(4) . ?
O3 N5 1.28(4) . ?
N1 C1 1.34(3) . ?
N2 C2 1.35(4) . ?
C1 C2 1.46(3) . ?
C1 C6 1.40(4) . ?
C2 C3 1.44(3) . ?
C3 C4 1.39(4) . ?
C3 C8 1.53(4) . ?
C4 C5 1.41(4) . ?
C4 C7 1.51(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.34(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Se2 N3 1.81(2) . ?
Se2 N4 1.81(2) . ?
N3 C9 1.31(4) . ?
N4 C10 1.31(3) . ?
C9 C10 1.45(3) . ?
C9 C14 1.47(4) . ?
C10 C11 1.40(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.35(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.46(3) . ?
C13 C14 1.41(4) . ?
C13 C16 1.53(4) . ?
C14 C15 1.47(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.643(8)
2 0.357(8)
