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_7720734
_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         'C4 H9 Ag N2 O5'
_chemical_formula_sum            'C4 H9 Ag N2 O5'
_chemical_formula_weight         273.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 93.669(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4590(3)
_cell_length_b                   10.2449(5)
_cell_length_c                   14.3112(8)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4798
_cell_measurement_theta_min      3.4777
_cell_volume                     798.74(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29835
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.447
_exptl_absorpt_coefficient_mu    2.511
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.54
_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    2.270
_exptl_crystal_description       fragment
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0135
_refine_ls_R_factor_gt           0.0130
_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^)+(0.0119P)^2^+0.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1783
_reflns_number_total             1830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt03032c2.cif
_cod_data_source_block           agdmetgly
_cod_depositor_comments
'Adding full bibliography for 7720732--7720734.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720734
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.730
_shelx_res_checksum              82598