Substituent effects on the structure of [Ag(py-R)n](NO3) ionic pairs: structural and computational studies
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.; CrystEngComm  (2025) –; doi:10.1039/D5CE00829H

data_7251106
_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            'C12 H14 Ag N3 O3'
_chemical_formula_weight         356.13
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-08-25 deposited with the CCDC.	2025-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                88.570(3)
_cell_angle_beta                 74.611(3)
_cell_angle_gamma                74.664(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3646(5)
_cell_length_b                   9.0861(6)
_cell_length_c                   10.5942(7)
_cell_measurement_reflns_used    5259
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      79.0192
_cell_measurement_theta_min      6.4697
_cell_volume                     658.38(8)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.944
_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       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8328
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.008
_diffrn_reflns_theta_min         5.053
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    12.369
_exptl_absorpt_correction_T_max  0.4728
_exptl_absorpt_correction_T_min  0.2618
_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            colorless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0475
_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/[\s^2^(Fo^2^)+(0.0870P)^2^+0.5649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2477
_reflns_number_total             2696
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00829h2.cif
_cod_data_source_block           4Me_SOL
_cod_database_code               7251106
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.478
_shelx_res_checksum              45887