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#$Date: 2025-06-11 04:27:46 +0300 (Wed, 11 Jun 2025) $
#$Revision: 300047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/05/7250545.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_7250545
loop_
_publ_author_name
'Climova, Alina'
'Pivovarova, Ekaterina'
'Szczesio, Małgorzata'
'Gobis, Katarzyna'
'Korga-Plewko, Agnieszka'
'Iwan, Magdalena'
'Kordialik-Bogacka, Edyta'
'Ścieszka, Sylwia'
'Marek, Jaromir'
'Czylkowska, Agnieszka'
_publ_section_title
;
 Synthesis of new Ag(i) and Cd(ii) hydrozanomide-based complexes with
 antibacterial and anticancer properties
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              19598
_journal_page_last               19609
_journal_paper_doi               10.1039/D5RA02001H
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C16 H18 Ag N7 O3'
_chemical_formula_weight         464.24
_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   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-10-02 deposited with the CCDC.	2025-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                92.472(3)
_cell_angle_beta                 92.340(3)
_cell_angle_gamma                95.168(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4241(2)
_cell_length_b                   9.5025(3)
_cell_length_c                   12.4352(4)
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    119.98(13)
_cell_measurement_theta_max      29.4670
_cell_measurement_theta_min      1.6510
_cell_volume                     872.01(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.112a (Rigaku OD, 2024)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      119.98(13)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.770
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.084
_diffrn_reflns_theta_min         1.641
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.112a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       prism
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.613
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4320
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0554
_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/[σ²(Fo²)+(0.0373P)²+3.2674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3431
_reflns_number_total             4320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02001h2.cif
_cod_data_source_block           0308
_cod_database_code               7250545
_shelx_shelxl_version_number     2019/3
_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   0.932
_shelx_estimated_absorpt_t_max   0.977
_oxdiff_exptl_absorpt_empirical_full_min 0.588
_oxdiff_exptl_absorpt_empirical_full_max 1.602
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 1.000000 0.500000 0.500000 0.02008(13) Uani 1 2 d S . P . .
Ag2 Ag 0.500000 0.500000 1.000000 0.02188(14) Uani 1 2 d S . P . .
N1 N 0.7085(5) 0.6893(4) 0.4151(3) 0.0154(7) Uani 1 1 d . . . . .
N2 N 0.7568(5) 0.6024(4) 0.4978(3) 0.0155(7) Uani 1 1 d . . . . .
N3 N 0.5056(5) 0.6844(4) 0.5802(3) 0.0172(7) Uani 1 1 d . . . . .
H3A H 0.431(8) 0.680(6) 0.627(5) 0.026 Uiso 1 1 d . U . . .
H3B H 0.475(7) 0.726(6) 0.523(5) 0.026 Uiso 1 1 d . U . . .
N4 N 0.7423(5) 0.3907(4) 0.6486(3) 0.0147(7) Uani 1 1 d . . . . .
N5 N 0.6470(5) 0.4719(4) 0.8553(3) 0.0138(7) Uani 1 1 d . . . . .
N6 N 0.8178(5) 0.1771(4) 0.7110(3) 0.0152(7) Uani 1 1 d . . . . .
C1 C 0.6700(6) 0.8722(5) 0.2386(4) 0.0201(9) Uani 1 1 d . . . . .
H1 H 0.632662 0.906512 0.306275 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6493(7) 0.9499(5) 0.1480(4) 0.0271(10) Uani 1 1 d . . . . .
H2 H 0.600202 1.038659 0.153810 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7000(7) 0.8983(6) 0.0483(4) 0.0320(11) Uani 1 1 d . . . . .
H3 H 0.682958 0.951438 -0.013734 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7753(7) 0.7702(6) 0.0384(4) 0.0266(10) Uani 1 1 d . . . . .
H4 H 0.809746 0.735599 -0.029832 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7999(6) 0.6924(5) 0.1299(3) 0.0199(9) Uani 1 1 d . . . . .
H5 H 0.853065 0.605270 0.123961 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7469(6) 0.7421(5) 0.2300(3) 0.0180(9) Uani 1 1 d . . . . .
C7 C 0.7752(6) 0.6603(5) 0.3258(3) 0.0170(8) Uani 1 1 d . . . . .
H7 H 0.846492 0.582335 0.320485 0.020 Uiso 1 1 calc R U . . .
C8 C 0.6455(6) 0.6060(4) 0.5769(3) 0.0136(8) Uani 1 1 d . . . . .
C9 C 0.6746(6) 0.5151(4) 0.6705(3) 0.0136(8) Uani 1 1 d . . . . .
C10 C 0.6229(6) 0.5551(4) 0.7709(3) 0.0153(8) Uani 1 1 d . . . . .
H10 H 0.569859 0.641632 0.781571 0.018 Uiso 1 1 calc R U . . .
C11 C 0.7206(5) 0.3518(4) 0.8377(3) 0.0145(8) Uani 1 1 d . . . . .
H11 H 0.746287 0.295066 0.896485 0.017 Uiso 1 1 calc R U . . .
C12 C 0.7621(5) 0.3063(4) 0.7309(3) 0.0132(7) Uani 1 1 d . . . . .
C13 C 0.8273(6) 0.1170(5) 0.6005(3) 0.0190(9) Uani 1 1 d . . . . .
H13A H 0.914348 0.175512 0.558932 0.023 Uiso 1 1 calc R U . . .
H13B H 0.707087 0.108885 0.562101 0.023 Uiso 1 1 calc R U . . .
C14 C 0.8923(7) -0.0286(5) 0.6181(4) 0.0218(9) Uani 1 1 d . . . . .
H14A H 1.026128 -0.023666 0.623810 0.026 Uiso 1 1 calc R U . . .
H14B H 0.847431 -0.097131 0.558649 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8101(7) -0.0695(5) 0.7246(4) 0.0220(9) Uani 1 1 d . . . . .
H15A H 0.682135 -0.108191 0.712985 0.026 Uiso 1 1 calc R U . . .
H15B H 0.878925 -0.140652 0.759970 0.026 Uiso 1 1 calc R U . . .
C16 C 0.8251(6) 0.0688(4) 0.7917(3) 0.0179(8) Uani 1 1 d . . . . .
H16A H 0.723345 0.071953 0.840523 0.022 Uiso 1 1 calc R U . . .
H16B H 0.940651 0.081789 0.835119 0.022 Uiso 1 1 calc R U . . .
O1_1 O 0.6811(6) 0.2943(4) 1.1052(3) 0.0328(8) Uani 1 1 d . . . . .
O2_1 O 0.9600(6) 0.3693(5) 1.1511(4) 0.0502(12) Uani 1 1 d . . . . .
O3_1 O 0.7780(5) 0.2986(5) 1.2724(3) 0.0374(10) Uani 1 1 d . . . . .
N1_1 N 0.8074(6) 0.3210(4) 1.1756(4) 0.0272(9) 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'
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'
Ag Ag -0.8971 1.1015 '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 N2 180.00(19) . 2_766 ?
N5 Ag2 N5 180.0 . 2_667 ?
C7 N1 N2 114.0(4) . . ?
C8 N2 N1 111.6(3) . . ?
C8 N2 Ag1 125.2(3) . . ?
N1 N2 Ag1 122.8(3) . . ?
C12 N4 C9 117.0(4) . . ?
C11 N5 C10 118.3(3) . . ?
C11 N5 Ag2 118.9(3) . . ?
C10 N5 Ag2 120.4(3) . . ?
C12 N6 C16 124.1(3) . . ?
C12 N6 C13 121.7(3) . . ?
C16 N6 C13 112.1(3) . . ?
C2 C1 C6 119.7(4) . . ?
C1 C2 C3 120.3(5) . . ?
C4 C3 C2 120.7(4) . . ?
C3 C4 C5 119.4(5) . . ?
C6 C5 C4 120.4(5) . . ?
C5 C6 C1 119.6(4) . . ?
C5 C6 C7 119.9(4) . . ?
C1 C6 C7 120.5(4) . . ?
N1 C7 C6 122.7(4) . . ?
N2 C8 N3 124.7(4) . . ?
N2 C8 C9 118.5(4) . . ?
N3 C8 C9 116.8(4) . . ?
N4 C9 C10 122.9(4) . . ?
N4 C9 C8 116.6(4) . . ?
C10 C9 C8 120.4(4) . . ?
N5 C10 C9 120.4(4) . . ?
N5 C11 C12 120.7(4) . . ?
N4 C12 N6 118.9(4) . . ?
N4 C12 C11 120.4(4) . . ?
N6 C12 C11 120.7(3) . . ?
N6 C13 C14 103.0(3) . . ?
C13 C14 C15 103.3(4) . . ?
C16 C15 C14 103.8(3) . . ?
N6 C16 C15 103.8(3) . . ?
O2_1 N1_1 O3_1 119.5(5) . . ?
O2_1 N1_1 O1_1 121.1(5) . . ?
O3_1 N1_1 O1_1 119.4(4) . . ?
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 2.127(4) . ?
Ag1 N2 2.127(4) 2_766 ?
Ag2 N5 2.161(3) . ?
Ag2 N5 2.161(3) 2_667 ?
N1 C7 1.263(6) . ?
N1 N2 1.401(4) . ?
N2 C8 1.312(5) . ?
N3 C8 1.332(6) . ?
N4 C12 1.338(5) . ?
N4 C9 1.347(5) . ?
N5 C11 1.322(5) . ?
N5 C10 1.357(5) . ?
N6 C12 1.346(5) . ?
N6 C16 1.471(5) . ?
N6 C13 1.473(5) . ?
C1 C2 1.384(6) . ?
C1 C6 1.409(6) . ?
C2 C3 1.392(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.398(6) . ?
C5 C6 1.397(6) . ?
C6 C7 1.469(5) . ?
C8 C9 1.499(5) . ?
C9 C10 1.370(6) . ?
C11 C12 1.433(6) . ?
C13 C14 1.528(6) . ?
C14 C15 1.532(6) . ?
C15 C16 1.519(6) . ?
O1_1 N1_1 1.257(6) . ?
O2_1 N1_1 1.238(6) . ?
O3_1 N1_1 1.256(5) . ?
