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#$Date: 2026-03-19 01:22:13 +0100 (Thu 19 de Mar de 2026) $
#$Revision: 305148 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720734.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_7720734
loop_
_publ_author_name
'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'
_publ_section_title
;
 Integrating experimental and theoretical approaches to unveil
 structure--bioactivity relationships in silver(I) N-substituted glycine
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT03032C
_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/[σ²(Fo²)+(0.0119P)²+0.4847P] where P=(Fo²+2Fc²)/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 > 2σ(I)'
_cod_data_source_file            d5dt03032c2.cif
_cod_data_source_block           agdmetgly
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720734
_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.
;
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.730
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.70333(2) 0.43704(2) 0.45718(2) 0.01895(5) Uani 1 1 d . . . . .
O1 O 0.55709(18) 0.53428(11) 0.67400(7) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.7816(3) 0.54088(13) 0.66421(9) 0.0148(3) Uani 1 1 d . . . . .
O2 O 0.89227(19) 0.50858(12) 0.59295(7) 0.0218(2) Uani 1 1 d . . . . .
C2 C 0.9496(3) 0.59241(15) 0.74564(10) 0.0167(3) Uani 1 1 d . . . . .
H2A H 1.069809 0.523857 0.765386 0.020 Uiso 1 1 calc R U . . .
H2B H 1.042143 0.668572 0.724003 0.020 Uiso 1 1 calc R U . . .
N1 N 0.8113(2) 0.63189(11) 0.82781(8) 0.0132(2) Uani 1 1 d . . . . .
H1 H 0.709(4) 0.5704(18) 0.8401(14) 0.020 Uiso 1 1 d . U . . .
C3 C 0.6687(3) 0.75481(14) 0.81137(10) 0.0214(3) Uani 1 1 d . . . . .
H3A H 0.781642 0.826933 0.800935 0.032 Uiso 1 1 calc R U . . .
H3B H 0.576049 0.773912 0.866193 0.032 Uiso 1 1 calc R U . . .
H3C H 0.554584 0.744343 0.756172 0.032 Uiso 1 1 calc R U . . .
C4 C 0.9819(3) 0.64499(16) 0.91328(10) 0.0224(3) Uani 1 1 d . . . . .
H4A H 1.097538 0.716426 0.904390 0.034 Uiso 1 1 calc R U . . .
H4B H 1.072944 0.563324 0.923909 0.034 Uiso 1 1 calc R U . . .
H4C H 0.887080 0.663816 0.967574 0.034 Uiso 1 1 calc R U . . .
N2 N 0.5759(2) 0.14666(12) 0.41060(8) 0.0167(2) Uani 1 1 d . . . . .
O3 O 0.4849(2) 0.22979(11) 0.46256(8) 0.0288(3) Uani 1 1 d . . . . .
O4 O 0.7781(2) 0.16745(11) 0.37708(8) 0.0256(2) Uani 1 1 d . . . . .
O5 O 0.4621(2) 0.04224(10) 0.39224(8) 0.0242(2) Uani 1 1 d . . . . .
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
O2 Ag1 O1 152.06(4) . 3_666 ?
O2 Ag1 O2 78.84(4) . 3_766 ?
O1 Ag1 O2 104.81(4) 3_666 3_766 ?
O2 Ag1 O3 116.86(4) . . ?
O1 Ag1 O3 81.90(4) 3_666 . ?
O2 Ag1 O3 131.63(4) 3_766 . ?
O2 Ag1 Ag1 79.20(3) . 3_666 ?
O1 Ag1 Ag1 80.71(3) 3_666 3_666 ?
O2 Ag1 Ag1 139.12(3) 3_766 3_666 ?
O3 Ag1 Ag1 89.13(3) . 3_666 ?
C1 O1 Ag1 117.58(9) . 3_666 ?
O1 C1 O2 127.05(13) . . ?
O1 C1 C2 118.66(12) . . ?
O2 C1 C2 114.28(12) . . ?
C1 O2 Ag1 124.28(9) . . ?
C1 O2 Ag1 132.03(9) . 3_766 ?
Ag1 O2 Ag1 101.16(4) . 3_766 ?
N1 C2 C1 112.63(11) . . ?
N1 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 N1 C2 112.93(11) . . ?
C3 N1 C4 110.17(11) . . ?
C2 N1 C4 110.42(11) . . ?
C3 N1 H1 108.0(13) . . ?
C2 N1 H1 109.1(13) . . ?
C4 N1 H1 105.9(13) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 N2 O3 120.35(12) . . ?
O4 N2 O5 120.13(12) . . ?
O3 N2 O5 119.53(12) . . ?
N2 O3 Ag1 111.07(9) . . ?
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 O2 2.2628(10) . ?
Ag1 O1 2.3000(10) 3_666 ?
Ag1 O2 2.4293(11) 3_766 ?
Ag1 O3 2.4388(11) . ?
Ag1 Ag1 2.9057(2) 3_666 ?
O1 C1 1.2443(18) . ?
C1 O2 1.2622(17) . ?
C1 C2 1.5301(18) . ?
C2 N1 1.4931(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N1 C3 1.4914(18) . ?
N1 C4 1.4952(17) . ?
N1 H1 0.87(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N2 O4 1.2495(16) . ?
N2 O3 1.2540(16) . ?
N2 O5 1.2564(16) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2B O4 0.99 2.46 3.4179(19) 162 3_766 yes
N1 H1 N2 0.87(2) 2.566(19) 3.3755(17) 155.7(17) 4_566 yes
N1 H1 O4 0.87(2) 2.517(18) 3.1545(17) 131.0(16) 4_566 yes
N1 H1 O5 0.87(2) 1.96(2) 2.8093(16) 166.8(18) 4_566 yes
C3 H3B O3 0.98 2.53 3.4035(19) 148 2_656 yes
C3 H3C O1 0.98 2.45 3.0311(18) 117 . yes
C4 H4B O5 0.98 2.45 3.2776(19) 142 4_666 yes
C4 H4C O3 0.98 2.42 3.3144(19) 152 2_656 yes
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 O1 C1 O2 -31.67(19) 3_666 . . . ?
Ag1 O1 C1 C2 148.70(10) 3_666 . . . ?
O1 C1 O2 Ag1 3.2(2) . . . . ?
C2 C1 O2 Ag1 -177.12(9) . . . . ?
O1 C1 O2 Ag1 161.62(11) . . . 3_766 ?
C2 C1 O2 Ag1 -18.74(19) . . . 3_766 ?
O1 C1 C2 N1 -1.42(18) . . . . ?
O2 C1 C2 N1 178.90(12) . . . . ?
C1 C2 N1 C3 -72.17(15) . . . . ?
C1 C2 N1 C4 163.97(12) . . . . ?
O4 N2 O3 Ag1 11.99(16) . . . . ?
O5 N2 O3 Ag1 -167.85(10) . . . . ?
