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#$Date: 2025-10-16 02:10:53 +0300 (Thu, 16 Oct 2025) $
#$Revision: 302874 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250965.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_7250965
loop_
_publ_author_name
'La Gorcé, Enzo'
'Theunissen, Tristan K.'
'Bourne, Susan A.'
_publ_section_title
;
 Non-covalent interactions in silver(I)-lutidine and
 silver(I)-halopyridine complexes: Insights from crystallographic and
 computational studies
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00879D
_journal_year                    2025
_chemical_formula_moiety         'C15 H12 Ag Cl3 N3, N O3'
_chemical_formula_sum            'C15 H12 Ag Cl3 N4 O3'
_chemical_formula_weight         510.51
_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     dual
_audit_creation_date             2024-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                79.038(4)
_cell_angle_beta                 83.220(4)
_cell_angle_gamma                83.300(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1676(9)
_cell_length_b                   8.8598(12)
_cell_length_c                   14.8779(18)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.427
_cell_measurement_theta_min      2.353
_cell_volume                     916.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II DUO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_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            50629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.436
_diffrn_reflns_theta_min         2.353
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.7409
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0734 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.9293.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       slates
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0219
_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)+(0.0125P)²+0.7883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4143
_reflns_number_total             4598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00879d2.cif
_cod_data_source_block           Ag-3Clpy
_cod_database_code               7250965
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C5A(H5A), C4C(H4C), C2C(H2C), C5C(H5C), C2B(H2B), C4A(H4A),
 C6A(H6A), C6C(H6C), C4B(H4B), C6B(H6B), C5B(H5B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.25702(2) 0.45351(2) 0.78523(2) 0.01764(4) Uani 1 1 d . . . . .
Cl1C Cl -0.30768(7) 0.85582(6) 0.96734(4) 0.02828(11) Uani 1 1 d . . . . .
Cl1A Cl -0.12351(7) -0.03001(6) 0.68804(4) 0.03197(12) Uani 1 1 d . . . . .
Cl1B Cl 0.71467(8) 0.83104(7) 0.48676(4) 0.03399(12) Uani 1 1 d . . . . .
O3 O 0.87100(18) 0.50838(15) 0.73485(9) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.60363(19) 0.56852(17) 0.81070(9) 0.0253(3) Uani 1 1 d . . . . .
O1 O 0.6519(2) 0.35223(16) 0.75934(10) 0.0272(3) Uani 1 1 d . . . . .
N1C N 0.1513(2) 0.59248(17) 0.89791(10) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.7093(2) 0.47583(18) 0.76832(10) 0.0167(3) Uani 1 1 d . . . . .
N1A N 0.2417(2) 0.20342(17) 0.77149(10) 0.0165(3) Uani 1 1 d . . . . .
N1B N 0.3115(2) 0.59647(18) 0.63345(10) 0.0181(3) Uani 1 1 d . . . . .
C2A C 0.0881(3) 0.1637(2) 0.74153(12) 0.0174(3) Uani 1 1 d . . . . .
H2A H -0.014705 0.239766 0.728516 0.021 Uiso 1 1 calc R U . . .
C3C C -0.0795(2) 0.7643(2) 0.96499(12) 0.0169(3) Uani 1 1 d . . . . .
C5A C 0.3804(3) -0.0574(2) 0.77936(13) 0.0201(4) Uani 1 1 d . . . . .
H5A H 0.484296 -0.131884 0.793335 0.024 Uiso 1 1 calc R U . . .
C4C C 0.0429(3) 0.7906(2) 1.02400(12) 0.0190(4) Uani 1 1 d . . . . .
H4C H 0.005193 0.858512 1.066566 0.023 Uiso 1 1 calc R U . . .
C2C C -0.0240(2) 0.6657(2) 0.90283(12) 0.0161(3) Uani 1 1 d . . . . .
H2C H -0.111100 0.649439 0.862990 0.019 Uiso 1 1 calc R U . . .
C3A C 0.0761(3) 0.0142(2) 0.72920(12) 0.0185(4) Uani 1 1 d . . . . .
C5C C 0.2227(3) 0.7144(2) 1.01889(12) 0.0191(4) Uani 1 1 d . . . . .
H5C H 0.311417 0.728489 1.058525 0.023 Uiso 1 1 calc R U . . .
C2B C 0.4651(3) 0.6728(2) 0.60635(12) 0.0190(4) Uani 1 1 d . . . . .
H2B H 0.543225 0.685264 0.651229 0.023 Uiso 1 1 calc R U . . .
C4A C 0.2229(3) -0.0990(2) 0.74788(12) 0.0185(4) Uani 1 1 d . . . . .
H4A H 0.216032 -0.201803 0.739441 0.022 Uiso 1 1 calc R U . . .
C6A C 0.3850(3) 0.0936(2) 0.79024(12) 0.0182(4) Uani 1 1 d . . . . .
H6A H 0.493790 0.121009 0.811835 0.022 Uiso 1 1 calc R U . . .
C6C C 0.2717(3) 0.6174(2) 0.95521(12) 0.0179(4) Uani 1 1 d . . . . .
H6C H 0.395739 0.566218 0.951880 0.021 Uiso 1 1 calc R U . . .
C4B C 0.4039(3) 0.7168(2) 0.44787(13) 0.0242(4) Uani 1 1 d . . . . .
H4B H 0.436992 0.756347 0.384752 0.029 Uiso 1 1 calc R U . . .
C3B C 0.5131(3) 0.7338(2) 0.51515(13) 0.0198(4) Uani 1 1 d . . . . .
C6B C 0.2021(3) 0.5828(2) 0.56889(13) 0.0234(4) Uani 1 1 d . . . . .
H6B H 0.090711 0.531854 0.587503 0.028 Uiso 1 1 calc R U . . .
C5B C 0.2443(3) 0.6396(3) 0.47635(14) 0.0275(4) Uani 1 1 d . . . . .
H5B H 0.164137 0.625668 0.432662 0.033 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
N1C Ag1 N1A 133.46(5) . . ?
N1C Ag1 N1B 116.58(5) . . ?
N1A Ag1 N1B 106.94(5) . . ?
C2C N1C Ag1 121.64(12) . . ?
C6C N1C Ag1 119.70(12) . . ?
C6C N1C C2C 118.24(15) . . ?
O3 N2 O2 119.81(15) . . ?
O1 N2 O3 120.23(15) . . ?
O1 N2 O2 119.95(15) . . ?
C2A N1A Ag1 119.66(12) . . ?
C2A N1A C6A 118.33(15) . . ?
C6A N1A Ag1 121.98(12) . . ?
C2B N1B Ag1 121.97(12) . . ?
C6B N1B Ag1 119.52(12) . . ?
C6B N1B C2B 117.76(16) . . ?
N1A C2A H2A 119.3 . . ?
N1A C2A C3A 121.41(17) . . ?
C3A C2A H2A 119.3 . . ?
C4C C3C Cl1C 120.19(14) . . ?
C4C C3C C2C 121.12(16) . . ?
C2C C3C Cl1C 118.69(14) . . ?
C4A C5A H5A 120.3 . . ?
C6A C5A H5A 120.3 . . ?
C6A C5A C4A 119.33(17) . . ?
C3C C4C H4C 121.2 . . ?
C3C C4C C5C 117.52(16) . . ?
C5C C4C H4C 121.2 . . ?
N1C C2C C3C 121.08(16) . . ?
N1C C2C H2C 119.5 . . ?
C3C C2C H2C 119.5 . . ?
C2A C3A Cl1A 119.55(14) . . ?
C4A C3A Cl1A 119.79(14) . . ?
C4A C3A C2A 120.65(17) . . ?
C4C C5C H5C 120.4 . . ?
C4C C5C C6C 119.16(17) . . ?
C6C C5C H5C 120.4 . . ?
N1B C2B H2B 119.0 . . ?
N1B C2B C3B 121.96(17) . . ?
C3B C2B H2B 119.0 . . ?
C5A C4A H4A 121.2 . . ?
C3A C4A C5A 117.60(16) . . ?
C3A C4A H4A 121.2 . . ?
N1A C6A C5A 122.67(17) . . ?
N1A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
N1C C6C C5C 122.87(17) . . ?
N1C C6C H6C 118.6 . . ?
C5C C6C H6C 118.6 . . ?
C3B C4B H4B 121.4 . . ?
C3B C4B C5B 117.13(18) . . ?
C5B C4B H4B 121.4 . . ?
C2B C3B Cl1B 118.60(15) . . ?
C2B C3B C4B 120.67(18) . . ?
C4B C3B Cl1B 120.73(15) . . ?
N1B C6B H6B 118.5 . . ?
N1B C6B C5B 122.92(18) . . ?
C5B C6B H6B 118.5 . . ?
C4B C5B H5B 120.2 . . ?
C6B C5B C4B 119.53(18) . . ?
C6B C5B H5B 120.2 . . ?
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 N1C 2.2734(14) . ?
Ag1 N1A 2.2798(15) . ?
Ag1 N1B 2.3823(15) . ?
Cl1C C3C 1.7382(18) . ?
Cl1A C3A 1.7336(19) . ?
Cl1B C3B 1.7365(19) . ?
O3 N2 1.2495(19) . ?
O2 N2 1.2589(19) . ?
O1 N2 1.249(2) . ?
N1C C2C 1.346(2) . ?
N1C C6C 1.346(2) . ?
N1A C2A 1.342(2) . ?
N1A C6A 1.345(2) . ?
N1B C2B 1.340(2) . ?
N1B C6B 1.340(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.385(3) . ?
C3C C4C 1.379(3) . ?
C3C C2C 1.384(2) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.385(3) . ?
C5A C6A 1.383(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.384(3) . ?
C2C H2C 0.9500 . ?
C3A C4A 1.381(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.386(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.381(3) . ?
C4A H4A 0.9500 . ?
C6A H6A 0.9500 . ?
C6C H6C 0.9500 . ?
C4B H4B 0.9500 . ?
C4B C3B 1.381(3) . ?
C4B C5B 1.384(3) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.383(3) . ?
C5B H5B 0.9500 . ?
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 N1C C2C C3C -172.43(13) . . . . ?
Ag1 N1C C6C C5C 172.87(14) . . . . ?
Ag1 N1A C2A C3A 177.72(13) . . . . ?
Ag1 N1A C6A C5A -177.82(13) . . . . ?
Ag1 N1B C2B C3B 168.99(13) . . . . ?
Ag1 N1B C6B C5B -168.33(16) . . . . ?
Cl1C C3C C4C C5C 180.00(14) . . . . ?
Cl1C C3C C2C N1C 179.71(13) . . . . ?
Cl1A C3A C4A C5A 179.08(13) . . . . ?
N1A C2A C3A Cl1A -178.64(13) . . . . ?
N1A C2A C3A C4A 0.3(3) . . . . ?
N1B C2B C3B Cl1B 179.92(14) . . . . ?
N1B C2B C3B C4B -0.6(3) . . . . ?
N1B C6B C5B C4B -1.2(3) . . . . ?
C2A N1A C6A C5A 0.4(3) . . . . ?
C2A C3A C4A C5A 0.2(3) . . . . ?
C3C C4C C5C C6C 0.5(3) . . . . ?
C4C C3C C2C N1C -0.1(3) . . . . ?
C4C C5C C6C N1C -0.5(3) . . . . ?
C2C N1C C6C C5C 0.2(3) . . . . ?
C2C C3C C4C C5C -0.2(3) . . . . ?
C2B N1B C6B C5B 2.0(3) . . . . ?
C4A C5A C6A N1A 0.0(3) . . . . ?
C6A N1A C2A C3A -0.5(3) . . . . ?
C6A C5A C4A C3A -0.3(3) . . . . ?
C6C N1C C2C C3C 0.1(3) . . . . ?
C3B C4B C5B C6B -0.5(3) . . . . ?
C6B N1B C2B C3B -1.1(3) . . . . ?
C5B C4B C3B Cl1B -179.17(16) . . . . ?
C5B C4B C3B C2B 1.4(3) . . . . ?
