#------------------------------------------------------------------------------
#$Date: 2025-10-28 10:16:08 +0100 (Tue 28 de Oct de 2025) $
#$Revision: 303016 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/11/7251112.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_7251112
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            'C10 H8 Ag Br2 N3 O3'
_chemical_formula_weight         485.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                 100.670(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5949(8)
_cell_length_b                   15.0778(10)
_cell_length_c                   7.1886(5)
_cell_measurement_reflns_used    5634
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4390
_cell_measurement_theta_min      2.6980
_cell_volume                     1448.05(17)
_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 0.993
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14909
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         3.050
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06350
_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    2.229
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0511
_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)+(0.0718P)²+3.8155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1273
_reflns_number_total             1648
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d5ce00829h2.cif
_cod_data_source_block           3Br_DRY
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7251112
_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   0.819
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_file
;
TITL sgo43d_2_a.res in C2/c
    SGO43d_2.res
    created by SHELXL-2019/3 at 15:12:07 on 15-Aug-2025
REM Old TITL SGO43d_2 in C2/c
REM SHELXT solution in C2/c: R1 0.222, Rweak 0.055, Alpha 0.024
REM <I/s> 0.758 for 58 systematic absences, Orientation as input
REM Formula found by SHELXT: C10 N3 O3 Br2 Ag
CELL 0.71073 13.5949 15.0778 7.1886 90 100.67 90
ZERR 4 0.0008 0.001 0.0005 0 0.006 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Ag Br N O
UNIT 40 32 4 8 12 12

TEMP 23
L.S. 10
PLAN 10

list 4
fmap 2

BOND $H
ACTA
OMIT 0
OMIT -1 1 1
OMIT 1 1 0
OMIT 0 6 0
OMIT -2 4 1
OMIT 0 4 0
OMIT 3 1 0
OMIT 0 2 0
OMIT 8 14 4
SIZE 0.030 0.030 0.002

WGHT    0.071800    3.815500
FVAR       0.32217
AG1   3    0.500000    0.422405    0.750000    10.50000    0.03418    0.06798 =
         0.07237    0.00000   -0.00140    0.00000
BR1   4    0.139593    0.413021    0.156599    11.00000    0.06651    0.12261 =
         0.06549    0.02139   -0.00732   -0.01848
N1    5    0.340902    0.389371    0.651764    11.00000    0.04065    0.05295 =
         0.05613   -0.00439    0.00590   -0.00759
C1    1    0.295274    0.408748    0.476463    11.00000    0.03646    0.05157 =
         0.05772    0.00034    0.01347   -0.00540
AFIX  43
H1    2    0.330008    0.440141    0.397882    11.00000   -1.20000
AFIX   0
C2    1    0.197804    0.383493    0.408234    11.00000    0.03909    0.05457 =
         0.05258   -0.00391    0.00616   -0.00070
C3    1    0.145549    0.336058    0.520173    11.00000    0.03511    0.05947 =
         0.06992   -0.00395    0.01275   -0.01144
AFIX  43
H3    2    0.080109    0.317759    0.475523    11.00000   -1.20000
AFIX   0
C4    1    0.193162    0.316699    0.699577    11.00000    0.05610    0.06761 =
         0.05744    0.00334    0.01997   -0.01822
AFIX  43
H4    2    0.160085    0.284486    0.779606    11.00000   -1.20000
AFIX   0
C5    1    0.289075    0.344358    0.762215    11.00000    0.05682    0.06568 =
         0.05443    0.00409    0.00541   -0.01049
AFIX  43
H5    2    0.319594    0.331515    0.886013    11.00000   -1.20000
AFIX   0
PART -1
O1    6    0.541659    0.572819    0.887332    10.50000    0.06112
O2    6    0.450725    0.606496    0.625472    10.50000    0.10598
O3    6    0.512782    0.707757    0.822133    10.50000    0.08727
N2    5    0.503762    0.632415    0.782866    10.50000    0.04459
PART 0

REM <hkl>
REM SGO43d_2.hkl
REM </hkl>
HKLF 4




REM  sgo43d_2_a.res in C2/c
REM wR2 = 0.1404, GooF = S = 1.071, Restrained GooF = 1.071 for all data
REM R1 = 0.0511 for 1273 Fo > 4sig(Fo) and 0.0648 for all 1648 data
REM 85 parameters refined using 0 restraints

END

WGHT      0.0733      3.6400

REM Highest difference peak  0.784,  deepest hole -0.992,  1-sigma level  0.135
Q1    1   0.5226  0.7065  0.9183  11.00000  0.05    0.78
Q2    1   0.5059  0.4271  0.8930  11.00000  0.05    0.59
Q3    1   0.1168  0.3570  0.1630  11.00000  0.05    0.58
Q4    1   0.4785  0.6521  0.6088  11.00000  0.05    0.56
Q5    1   0.5011  0.5696  0.9292  11.00000  0.05    0.50
Q6    1   0.1226  0.4460  0.2534  11.00000  0.05    0.47
Q7    1   0.5716  0.5742  0.8417  11.00000  0.05    0.38
Q8    1   0.1159  0.4149 -0.1067  11.00000  0.05    0.38
Q9    1   0.2414  0.4142  0.0923  11.00000  0.05    0.37
Q10   1   0.1316  0.4094 -0.0100  11.00000  0.05    0.37
;
_shelx_res_checksum              41669
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.500000 0.42241(4) 0.750000 0.0596(3) Uani 1 2 d S T P . .
Br1 Br 0.13959(5) 0.41302(6) 0.15660(9) 0.0874(3) Uani 1 1 d . . . . .
N1 N 0.3409(3) 0.3894(3) 0.6518(6) 0.0503(9) Uani 1 1 d . . . . .
C1 C 0.2953(4) 0.4087(3) 0.4765(7) 0.0480(11) Uani 1 1 d . . . . .
H1 H 0.330008 0.440141 0.397882 0.058 Uiso 1 1 calc R U . . .
C2 C 0.1978(3) 0.3835(3) 0.4082(7) 0.0490(10) Uani 1 1 d . . . . .
C3 C 0.1455(4) 0.3361(3) 0.5202(7) 0.0544(12) Uani 1 1 d . . . . .
H3 H 0.080109 0.317759 0.475523 0.065 Uiso 1 1 calc R U . . .
C4 C 0.1932(4) 0.3167(4) 0.6996(7) 0.0592(13) Uani 1 1 d . . . . .
H4 H 0.160085 0.284486 0.779606 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2891(4) 0.3444(4) 0.7622(7) 0.0596(13) Uani 1 1 d . . . . .
H5 H 0.319594 0.331515 0.886013 0.072 Uiso 1 1 calc R U . . .
O1 O 0.5417(7) 0.5728(6) 0.8873(12) 0.061(2) Uiso 0.5 1 d . . P A -1
O2 O 0.4507(11) 0.6065(10) 0.6255(19) 0.106(4) Uiso 0.5 1 d . . P A -1
O3 O 0.5128(7) 0.7078(7) 0.8221(11) 0.087(3) Uiso 0.5 1 d . . P A -1
N2 N 0.5038(8) 0.6324(4) 0.7829(12) 0.0446(19) Uiso 0.5 1 d . . P A -1
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 0.0342(3) 0.0680(4) 0.0724(4) 0.000 -0.0014(2) 0.000
Br1 0.0665(5) 0.1226(7) 0.0655(4) 0.0214(3) -0.0073(3) -0.0185(4)
N1 0.041(2) 0.053(2) 0.056(2) -0.0044(18) 0.0059(17) -0.0076(18)
C1 0.036(2) 0.052(3) 0.058(3) 0.0003(19) 0.013(2) -0.0054(19)
C2 0.039(2) 0.055(3) 0.053(3) -0.004(2) 0.0062(19) -0.001(2)
C3 0.035(2) 0.059(3) 0.070(3) -0.004(2) 0.013(2) -0.011(2)
C4 0.056(3) 0.068(3) 0.057(3) 0.003(2) 0.020(2) -0.018(3)
C5 0.057(3) 0.066(3) 0.054(3) 0.004(2) 0.005(2) -0.010(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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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 N1 153.9(2) . 2_656 ?
N1 Ag1 O1 118.0(2) . . ?
N1 Ag1 O1 86.6(2) 2_656 . ?
C1 N1 C5 117.9(4) . . ?
C1 N1 Ag1 120.8(3) . . ?
C5 N1 Ag1 121.1(3) . . ?
N1 C1 C2 121.7(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 Br1 121.0(4) . . ?
C1 C2 Br1 118.7(4) . . ?
C4 C3 C2 117.4(4) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 O1 Ag1 112.7(7) . . ?
O3 N2 O1 123.5(10) . . ?
O3 N2 O2 121.6(10) . . ?
O1 N2 O2 114.9(9) . . ?
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 N1 2.204(4) . ?
Ag1 N1 2.204(4) 2_656 ?
Ag1 O1 2.496(9) . ?
Br1 C2 1.889(5) . ?
N1 C1 1.330(6) . ?
N1 C5 1.340(7) . ?
C1 C2 1.379(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C3 C4 1.363(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
O1 N2 1.222(13) . ?
O2 N2 1.285(19) . ?
O3 N2 1.171(11) . ?
