Integrating experimental and theoretical approaches to unveil structure–bioactivity relationships in silver(I) N-substituted glycine complexes
Kuzderova, Gabriela; Gyepes, Róbert; Liška, Alan; Havlickova, Jana; Vilkova, Maria; Zilakova, Simona; Kello, Martin; Pagac, Tomas; Olejníková, Petra; Petrovova, Eva; Matajová, Henrieta; Kozurkova, Maria; Sabolová, Danica; Rendošová, Michaela; Vargova, Zuzana; Balážová, Ľudmila; Dalton Transactions  (2026) –; doi:10.1039/D5DT03032C

data_7720733
_publ_section_title
;
 Integrating experimental and theoretical approaches to unveil
 structure-bioactivity relationships in silver(I) <i>N</i>-substituted
 glycine complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7062
_journal_page_last               7094
_journal_paper_doi               10.1039/d5dt03032c
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C3 H7 Ag N2 O5'
_chemical_formula_sum            'C3 H7 Ag N2 O5'
_chemical_formula_weight         258.98
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.712(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9666(3)
_cell_length_b                   8.4114(4)
_cell_length_c                   13.8333(6)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.3022
_cell_measurement_theta_min      2.8506
_cell_volume                     679.80(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         3.506
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    2.530
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0208(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1685
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0164
_refine_ls_R_factor_gt           0.0150
_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/[\s^2^(Fo^2^)+(0.0159P)^2^+0.3172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0348
_refine_ls_wR_factor_ref         0.0353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1603
_reflns_number_total             1685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03032c2.cif
_cod_data_source_block           agmetgly1
_cod_depositor_comments
'Adding full bibliography for 7720732--7720734.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720733
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.305
_shelx_estimated_absorpt_t_max   0.790
_shelx_res_checksum              9062