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#$Date: 2025-10-28 11:16:08 +0200 (Tue, 28 Oct 2025) $
#$Revision: 303016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/11/7251105.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_7251105
loop_
_publ_author_name
'Radiush, Ekaterina A.'
'Sinelnikov, Gleb O.'
'Sukhikh, Taisiya Sergeevna'
'Shurikov, Matvey K.'
'Shamshurin, Maxim'
'Semenov, Nikolay A.'
'Postnikov, Pavel S.'
'Sokolov, Maksim Nailyevich'
'Abramov, Pavel A.'
_publ_section_title
;
 Substituent effects on the structure of [Ag(py-R)n](NO3) ionic pairs:
 structural and computational studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00829H
_journal_year                    2025
_chemical_formula_sum            'C18 H21 Ag N4 O3'
_chemical_formula_weight         449.26
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_audit_update_record
;
2025-08-25 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.040(4)
_cell_length_b                   15.040(4)
_cell_length_c                   7.918(3)
_cell_measurement_reflns_used    736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.1910
_cell_measurement_theta_min      2.6800
_cell_volume                     1551.1(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Dectris Pilatus 3R 200K-A'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  Tongda-5000
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1435
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3468
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_min         3.011
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.

Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       needle
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         846
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0667
_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)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1980
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                402
_reflns_number_total             846
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d5ce00829h2.cif
_cod_data_source_block           3Me_SOL
_cod_original_cell_volume        1551.0(10)
_cod_database_code               7251105
_shelx_shelxl_version_number     2019/3
_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   0.503
_shelx_estimated_absorpt_t_max   0.971
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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
N2 N 0.333333 0.666667 1.206(5) 0.077(9) Uani 1 6 d S T P . .
Ag1 Ag 0.333333 0.666667 0.7933(5) 0.1159(13) Uani 1 6 d S T P . .
N1 N 0.2462(6) 0.4924(13) 0.742(2) 0.096(4) Uani 1 2 d S T P . .
O1 O 0.365(4) 0.6826(18) 1.354(6) 0.090(18) Uiso 0.3333 2 d S . P A 1
O2 O 0.287(4) 0.573(7) 1.159(11) 0.17(3) Uiso 0.3333 2 d S . P A 1
O3 O 0.332(3) 0.728(4) 1.108(6) 0.087(17) Uiso 0.1667 1 d . . P A 1
C1 C 0.161(4) 0.289(2) 0.680(5) 0.117(16) Uani 0.5 1 d . U P B -2
H1 H 0.125632 0.219114 0.660002 0.140 Uiso 0.5 1 calc R U P B -2
C2 C 0.192(5) 0.357(3) 0.540(5) 0.105(16) Uani 0.5 1 d . U P B -2
C3 C 0.195(5) 0.329(4) 0.357(6) 0.15(3) Uani 0.5 1 d . U P B -2
H3A H 0.130502 0.309408 0.303682 0.225 Uiso 0.5 1 calc R U P B -2
H3B H 0.208190 0.272875 0.352372 0.225 Uiso 0.5 1 calc R U P B -2
H3C H 0.248898 0.387206 0.298959 0.225 Uiso 0.5 1 calc R U P B -2
C4 C 0.243(5) 0.457(2) 0.587(3) 0.103(17) Uani 0.5 1 d . U P B -2
H4 H 0.278871 0.504793 0.503802 0.124 Uiso 0.5 1 calc R U P B -2
C5 C 0.224(7) 0.424(2) 0.867(3) 0.106(18) Uani 0.5 1 d . U P B -2
H5 H 0.240148 0.447953 0.977235 0.128 Uiso 0.5 1 calc R U P B -2
C6 C 0.180(4) 0.322(2) 0.839(5) 0.122(18) Uani 0.5 1 d . U P B -2
H6 H 0.164406 0.276548 0.928288 0.147 Uiso 0.5 1 calc R U P B -2
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'
O O 0.0106 0.0060 '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'
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
O3 N2 O3 47(5) 6_565 3_565 ?
O3 N2 O3 43(4) 6_565 2_665 ?
O3 N2 O3 83(4) 3_565 2_665 ?
O3 N2 O3 83(4) 6_565 5 ?
O3 N2 O3 43(4) 3_565 5 ?
O3 N2 O3 100(5) 2_665 5 ?
O3 N2 O3 100(5) 6_565 . ?
O3 N2 O3 83(4) 3_565 . ?
O3 N2 O3 83(4) 2_665 . ?
O3 N2 O3 47(5) 5 . ?
O3 N2 O3 83(4) 6_565 4_665 ?
O3 N2 O3 100(5) 3_565 4_665 ?
O3 N2 O3 47(5) 2_665 4_665 ?
O3 N2 O3 83(4) 5 4_665 ?
O3 N2 O3 43(4) . 4_665 ?
O3 N2 O1 128(2) 6_565 . ?
O3 N2 O1 112(3) 3_565 . ?
O3 N2 O1 145(3) 2_665 . ?
O3 N2 O1 112(3) 5 . ?
O3 N2 O1 128(2) . . ?
O3 N2 O1 145(3) 4_665 . ?
O3 N2 O1 112(3) 6_565 3_565 ?
O3 N2 O1 128(2) 3_565 3_565 ?
O3 N2 O1 112(3) 2_665 3_565 ?
O3 N2 O1 145(3) 5 3_565 ?
O3 N2 O1 145(3) . 3_565 ?
O3 N2 O1 128(3) 4_665 3_565 ?
O1 N2 O1 34(4) . 3_565 ?
O3 N2 O1 145(3) 6_565 2_665 ?
O3 N2 O1 145(3) 3_565 2_665 ?
O3 N2 O1 128(3) 2_665 2_665 ?
O3 N2 O1 128(2) 5 2_665 ?
O3 N2 O1 112(3) . 2_665 ?
O3 N2 O1 112(3) 4_665 2_665 ?
O1 N2 O1 34(4) . 2_665 ?
O1 N2 O1 34(4) 3_565 2_665 ?
O3 N2 O2 116(5) 6_565 3_565 ?
O3 N2 O2 116(5) 3_565 3_565 ?
O3 N2 O2 80(4) 2_665 3_565 ?
O3 N2 O2 80(4) 5 3_565 ?
O3 N2 O2 34(3) . 3_565 ?
O3 N2 O2 34(3) 4_665 3_565 ?
O1 N2 O2 116(5) . 3_565 ?
O1 N2 O2 116(5) 3_565 3_565 ?
O1 N2 O2 87(5) 2_665 3_565 ?
O3 N2 O2 34(3) 6_565 . ?
O3 N2 O2 80(4) 3_565 . ?
O3 N2 O2 34(3) 2_665 . ?
O3 N2 O2 116(5) 5 . ?
O3 N2 O2 116(5) . . ?
O3 N2 O2 80(4) 4_665 . ?
O1 N2 O2 116(5) . . ?
O1 N2 O2 87(5) 3_565 . ?
O1 N2 O2 116(5) 2_665 . ?
O2 N2 O2 112(4) 3_565 . ?
O3 N2 O2 80(4) 6_565 2_665 ?
O3 N2 O2 34(3) 3_565 2_665 ?
O3 N2 O2 116(5) 2_665 2_665 ?
O3 N2 O2 34(3) 5 2_665 ?
O3 N2 O2 80(4) . 2_665 ?
O3 N2 O2 116(5) 4_665 2_665 ?
O1 N2 O2 87(5) . 2_665 ?
O1 N2 O2 116(5) 3_565 2_665 ?
O1 N2 O2 116(5) 2_665 2_665 ?
O2 N2 O2 112(4) 3_565 2_665 ?
O2 N2 O2 112(4) . 2_665 ?
N1 Ag1 N1 117.0(3) 3_565 . ?
N1 Ag1 N1 117.0(3) 3_565 2_665 ?
N1 Ag1 N1 117.0(3) . 2_665 ?
C4 N1 C5 115(2) . . ?
C4 N1 Ag1 120.4(14) . . ?
C5 N1 Ag1 121.6(17) . . ?
O1 O1 O1 60.00(6) 3_565 2_665 ?
O1 O1 N2 73.2(19) 3_565 . ?
O1 O1 N2 73.2(19) 2_665 . ?
O1 O1 O2 114(3) 3_565 2_665 ?
O1 O1 O2 114(3) 2_665 2_665 ?
N2 O1 O2 47(3) . 2_665 ?
O3 O2 O3 76(10) 6_565 2_665 ?
O3 O2 N2 69(9) 6_565 . ?
O3 O2 N2 69(9) 2_665 . ?
O3 O2 O3 22(6) 6_565 3_565 ?
O3 O2 O3 78(10) 2_665 3_565 ?
N2 O2 O3 48(4) . 3_565 ?
O3 O2 O3 78(10) 6_565 4_665 ?
O3 O2 O3 22(6) 2_665 4_665 ?
N2 O2 O3 48(4) . 4_665 ?
O3 O2 O3 71(6) 3_565 4_665 ?
O3 O2 O1 104(10) 6_565 3_565 ?
O3 O2 O1 104(10) 2_665 3_565 ?
N2 O2 O1 46(3) . 3_565 ?
O3 O2 O1 82(5) 3_565 3_565 ?
O3 O2 O1 82(5) 4_665 3_565 ?
O2 O3 O3 52(7) 3_565 4_665 ?
O2 O3 O3 142(9) 3_565 5 ?
O3 O3 O3 120.00(3) 4_665 5 ?
O2 O3 N2 78(9) 3_565 . ?
O3 O3 N2 68(2) 4_665 . ?
O3 O3 N2 66(2) 5 . ?
O2 O3 O3 125(9) 3_565 3_565 ?
O3 O3 O3 91(3) 4_665 3_565 ?
O3 O3 O3 29(3) 5 3_565 ?
N2 O3 O3 48(2) . 3_565 ?
O2 O3 O3 76(8) 3_565 2_665 ?
O3 O3 O3 31(3) 4_665 2_665 ?
O3 O3 O3 89(3) 5 2_665 ?
N2 O3 O3 48(2) . 2_665 ?
O3 O3 O3 60.00(3) 3_565 2_665 ?
O2 O3 O2 126(10) 3_565 2_665 ?
O3 O3 O2 112(3) 4_665 2_665 ?
O3 O3 O2 16(4) 5 2_665 ?
N2 O3 O2 52(4) . 2_665 ?
O3 O3 O2 26(3) 3_565 2_665 ?
O3 O3 O2 82(3) 2_665 2_665 ?
O2 O3 O3 100(8) 3_565 6_565 ?
O3 O3 O3 60.002(13) 4_665 6_565 ?
O3 O3 O3 60.00(4) 5 6_565 ?
N2 O3 O3 40(3) . 6_565 ?
O3 O3 O3 31(3) 3_565 6_565 ?
O3 O3 O3 29(3) 2_665 6_565 ?
O2 O3 O3 54(3) 2_665 6_565 ?
C6 C1 C2 123(3) . . ?
C6 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C4 C2 C1 112(3) . . ?
C4 C2 C3 120(3) . . ?
C1 C2 C3 126(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C2 126(3) . . ?
N1 C4 H4 116.9 . . ?
C2 C4 H4 116.9 . . ?
C6 C5 N1 123(3) . . ?
C6 C5 H5 118.5 . . ?
N1 C5 H5 118.5 . . ?
C1 C6 C5 118(3) . . ?
C1 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
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
N2 O3 1.21(6) 6_565 ?
N2 O3 1.21(6) 3_565 ?
N2 O3 1.21(6) 2_665 ?
N2 O3 1.21(6) 5 ?
N2 O3 1.21(6) . ?
N2 O3 1.21(6) 4_665 ?
N2 O1 1.24(4) . ?
N2 O1 1.24(4) 3_565 ?
N2 O1 1.24(4) 2_665 ?
N2 O2 1.27(9) 3_565 ?
N2 O2 1.27(9) . ?
N2 O2 1.27(9) 2_665 ?
Ag1 N1 2.306(17) 3_565 ?
Ag1 N1 2.306(17) . ?
Ag1 N1 2.306(17) 2_665 ?
N1 C4 1.33(3) . ?
N1 C5 1.34(3) . ?
O1 O1 0.72(8) 3_565 ?
O1 O1 0.72(8) 2_665 ?
O1 O2 1.74(10) 2_665 ?
O2 O3 0.72(7) 6_565 ?
O2 O3 0.72(7) 2_665 ?
O2 O3 1.60(10) 3_565 ?
O2 O3 1.60(10) 4_665 ?
O3 O3 0.89(9) 4_665 ?
O3 O3 0.97(9) 5 ?
O3 O3 1.61(9) 3_565 ?
O3 O3 1.61(9) 2_665 ?
O3 O3 1.86(10) 6_565 ?
C1 C6 1.33(5) . ?
C1 C2 1.42(6) . ?
C1 H1 0.9300 . ?
C2 C4 1.35(5) . ?
C2 C3 1.52(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9300 . ?
C5 C6 1.35(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
