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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/7/25/09/7250968.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_7250968
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_sum            'C84 H108 Ag4 N16 O12'
_chemical_formula_weight         1965.34
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-08 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.131(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.4006(7)
_cell_length_b                   28.694(2)
_cell_length_c                   9.6056(8)
_cell_measurement_reflns_used    10819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.319
_cell_measurement_theta_min      2.129
_cell_volume                     2173.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex DUO II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            99544
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.7087
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       slate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.094
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0278
_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)+(0.0219P)²+1.8461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4409
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00879d2.cif
_cod_data_source_block           Ag-35Lut
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7250968
_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.
;
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 0.36422(2) 0.39209(2) 0.62295(2) 0.01651(5) Uani 1 1 d . . . . .
O1 O 0.7082(2) 0.37161(6) 0.7295(2) 0.0392(5) Uani 1 1 d . . . . .
O2 O 0.6200(2) 0.40416(7) 0.51574(19) 0.0377(4) Uani 1 1 d . . . . .
O3 O 0.88202(18) 0.38230(6) 0.61043(17) 0.0254(4) Uani 1 1 d . . . . .
N1 N 0.2238(2) 0.44345(6) 0.44322(18) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.3826(2) 0.38595(6) 0.86304(18) 0.0160(3) Uani 1 1 d . . . . .
N3 N 0.2884(2) 0.31806(6) 0.51616(19) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.7378(2) 0.38634(6) 0.61847(19) 0.0176(4) Uani 1 1 d . . . . .
C1 C 0.0562(3) 0.45012(7) 0.4105(2) 0.0167(4) Uani 1 1 d . . . . .
H1 H 0.001285 0.434132 0.467955 0.020 Uiso 1 1 calc R U . . .
C2 C -0.0407(3) 0.47914(7) 0.2973(2) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.0435(3) 0.50206(7) 0.2144(2) 0.0175(4) Uani 1 1 d . . . . .
H3 H -0.018045 0.522469 0.136631 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2151(3) 0.49541(7) 0.2441(2) 0.0167(4) Uani 1 1 d . . . . .
C5 C 0.2997(3) 0.46571(7) 0.3607(2) 0.0164(4) Uani 1 1 d . . . . .
H5 H 0.417804 0.460983 0.382973 0.020 Uiso 1 1 calc R U . . .
C6 C -0.2276(3) 0.48508(8) 0.2665(2) 0.0215(5) Uani 1 1 d . . . . .
H6A H -0.291432 0.469046 0.174033 0.032 Uiso 1 1 calc R U . . .
H6B H -0.256093 0.518320 0.257128 0.032 Uiso 1 1 calc R U . . .
H6C H -0.257173 0.471725 0.348362 0.032 Uiso 1 1 calc R U . . .
C7 C 0.3091(3) 0.51813(8) 0.1544(2) 0.0233(5) Uani 1 1 d . . . . .
H7A H 0.346489 0.494224 0.099623 0.035 Uiso 1 1 calc R U . . .
H7B H 0.407990 0.534763 0.220808 0.035 Uiso 1 1 calc R U . . .
H7C H 0.233942 0.540210 0.084352 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5333(3) 0.37884(7) 0.9693(2) 0.0157(4) Uani 1 1 d . . . . .
H8 H 0.632215 0.380079 0.942793 0.019 Uiso 1 1 calc R U . . .
C9 C 0.5525(3) 0.36972(7) 1.1166(2) 0.0154(4) Uani 1 1 d . . . . .
C10 C 0.4073(3) 0.36912(7) 1.1541(2) 0.0183(4) Uani 1 1 d . . . . .
H10 H 0.415958 0.363990 1.254119 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2486(3) 0.37598(7) 1.0458(2) 0.0170(4) Uani 1 1 d . . . . .
C12 C 0.2432(3) 0.38415(7) 0.9017(2) 0.0160(4) Uani 1 1 d . . . . .
H12 H 0.135782 0.388687 0.826757 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7257(3) 0.35946(8) 1.2267(2) 0.0250(5) Uani 1 1 d . . . . .
H13A H 0.727282 0.366507 1.327018 0.037 Uiso 1 1 calc R U . . .
H13B H 0.810149 0.378735 1.204337 0.037 Uiso 1 1 calc R U . . .
H13C H 0.752504 0.326453 1.220538 0.037 Uiso 1 1 calc R U . . .
C14 C 0.0883(3) 0.37419(9) 1.0821(3) 0.0252(5) Uani 1 1 d . . . . .
H14A H 0.083721 0.401230 1.142890 0.038 Uiso 1 1 calc R U . . .
H14B H 0.086596 0.345510 1.136904 0.038 Uiso 1 1 calc R U . . .
H14C H -0.009860 0.374671 0.989991 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1316(3) 0.30151(7) 0.4939(2) 0.0197(4) Uani 1 1 d . . . . .
H15 H 0.059374 0.318839 0.531980 0.024 Uiso 1 1 calc R U . . .
C16 C 0.0702(3) 0.26054(7) 0.4183(2) 0.0184(4) Uani 1 1 d . . . . .
C17 C 0.1767(3) 0.23603(7) 0.3612(2) 0.0207(4) Uani 1 1 d . . . . .
H17 H 0.138260 0.207932 0.307942 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3386(3) 0.25233(7) 0.3817(2) 0.0202(5) Uani 1 1 d . . . . .
C19 C 0.3880(3) 0.29350(7) 0.4614(2) 0.0201(4) Uani 1 1 d . . . . .
H19 H 0.499338 0.304771 0.477864 0.024 Uiso 1 1 calc R U . . .
C20 C -0.1053(3) 0.24348(8) 0.4000(3) 0.0261(5) Uani 1 1 d . . . . .
H20A H -0.164597 0.267105 0.437473 0.039 Uiso 1 1 calc R U . . .
H20B H -0.097424 0.214480 0.455888 0.039 Uiso 1 1 calc R U . . .
H20C H -0.168205 0.237745 0.294766 0.039 Uiso 1 1 calc R U . . .
C21 C 0.4575(3) 0.22752(8) 0.3196(3) 0.0318(6) Uani 1 1 d . . . . .
H21A H 0.401748 0.199674 0.265540 0.048 Uiso 1 1 calc R U . . .
H21B H 0.560310 0.218371 0.400935 0.048 Uiso 1 1 calc R U . . .
H21C H 0.487949 0.248398 0.251949 0.048 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'
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
N2 Ag1 N1 131.39(6) . . ?
N2 Ag1 N3 106.71(6) . . ?
N1 Ag1 N3 105.27(6) . . ?
C5 N1 C1 117.86(17) . . ?
C5 N1 Ag1 122.13(13) . . ?
C1 N1 Ag1 119.88(13) . . ?
C8 N2 C12 117.85(17) . . ?
C8 N2 Ag1 120.20(13) . . ?
C12 N2 Ag1 121.55(13) . . ?
C19 N3 C15 117.62(18) . . ?
C19 N3 Ag1 122.52(14) . . ?
C15 N3 Ag1 119.45(14) . . ?
O2 N4 O3 121.01(18) . . ?
O2 N4 O1 118.64(19) . . ?
O3 N4 O1 120.34(18) . . ?
N1 C1 C2 123.49(19) . . ?
C1 C2 C3 116.94(19) . . ?
C1 C2 C6 120.84(19) . . ?
C3 C2 C6 122.22(19) . . ?
C4 C3 C2 120.89(19) . . ?
C3 C4 C5 117.21(18) . . ?
C3 C4 C7 122.53(18) . . ?
C5 C4 C7 120.25(19) . . ?
N1 C5 C4 123.60(19) . . ?
N2 C8 C9 123.44(19) . . ?
C10 C9 C8 117.52(18) . . ?
C10 C9 C13 122.67(18) . . ?
C8 C9 C13 119.78(19) . . ?
C9 C10 C11 120.39(19) . . ?
C12 C11 C10 117.51(19) . . ?
C12 C11 C14 120.79(19) . . ?
C10 C11 C14 121.70(19) . . ?
N2 C12 C11 123.26(19) . . ?
N3 C15 C16 123.39(19) . . ?
C15 C16 C17 117.53(19) . . ?
C15 C16 C20 120.68(19) . . ?
C17 C16 C20 121.78(19) . . ?
C18 C17 C16 120.4(2) . . ?
C17 C18 C19 117.1(2) . . ?
C17 C18 C21 122.4(2) . . ?
C19 C18 C21 120.4(2) . . ?
N3 C19 C18 123.9(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 N2 2.2646(17) . ?
Ag1 N1 2.2677(16) . ?
Ag1 N3 2.3497(17) . ?
O1 N4 1.249(2) . ?
O2 N4 1.242(2) . ?
O3 N4 1.246(2) . ?
N1 C5 1.338(3) . ?
N1 C1 1.346(3) . ?
N2 C8 1.341(3) . ?
N2 C12 1.346(3) . ?
N3 C19 1.333(3) . ?
N3 C15 1.346(3) . ?
C1 C2 1.389(3) . ?
C2 C3 1.398(3) . ?
C2 C6 1.504(3) . ?
C3 C4 1.384(3) . ?
C4 C5 1.392(3) . ?
C4 C7 1.502(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.385(3) . ?
C9 C13 1.505(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.389(3) . ?
C11 C14 1.503(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.390(3) . ?
C16 C20 1.506(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.392(3) . ?
C18 C21 1.507(3) . ?
