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#$Date: 2026-03-05 13:52:53 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304915 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720259.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_7720259
loop_
_publ_author_name
'Ndifon, Peltine'
'Pinder, Emma C.'
'Slater, Christopher H. L.'
'Clemett, Christopher J.'
'McRobbie, Auska A. T.'
'Rayner, Samuel P.'
'Wickramarachchi, Shalith'
'Bertal-Ngaage, Karima'
'Allison, Simon J.'
'Dowey, Rebecca'
'Harmer, Jane'
'Carr, Martin'
'Slate, Anthony J.'
'Phillips, Roger M.'
'Butler, Jonathan A.'
'Rice, Craig R.'
'Whitehead, Martina'
_publ_section_title
;
 Synthesis, characterisation and biological properties of a silver
 helicate which displays enhanced activity towards methicillin-resistant
 Staphylococcus aureus (MRSA).
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3667
_journal_page_last               3671
_journal_paper_doi               10.1039/d6dt00038j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C25 H17 Ag Cl N5.46 O4.54 S'
_chemical_formula_weight         641.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2025-12-17 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.411(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.933(4)
_cell_length_b                   16.961(3)
_cell_length_c                   15.528(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.75
_cell_volume                     5163.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27707
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.144
_diffrn_reflns_theta_min         2.747
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       block
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.853
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         9789
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0906P)²+13.0115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7373
_reflns_number_total             9789
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00038j2.cif
_cod_data_source_block           MW_Ltzpz_Ag_0m_a
_cod_depositor_comments
'Adding full bibliography for 7720259--7720260.cif.'
_cod_original_cell_volume        5163(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7720259
_shelx_shelxl_version_number     2017/1
_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   0.816
_shelx_estimated_absorpt_t_max   0.915
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.65033(2) 0.38886(2) 1.01815(2) 0.03837(8) Uani 1 1 d . . . . .
S1 S 0.51359(4) 0.60803(3) 0.88346(5) 0.03107(14) Uani 1 1 d . . . . .
Cl1 Cl 0.76017(4) 0.55613(4) 0.83516(4) 0.03658(14) Uani 1 1 d . . . . .
N4 N 0.33429(10) 0.27003(11) 0.55119(12) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.55560(9) 0.46865(11) 0.92715(12) 0.0204(3) Uani 1 1 d . . . . .
N1 N 0.67414(10) 0.51665(11) 1.04355(13) 0.0243(4) Uani 1 1 d . . . . .
N5 N 0.35977(12) 0.28436(13) 0.38284(14) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.31327(10) 0.24410(12) 0.62416(12) 0.0249(4) Uani 1 1 d . . . . .
O3 O 0.81249(13) 0.53692(16) 0.78618(15) 0.0473(5) Uani 1 1 d . . . . .
O2 O 0.7569(9) 0.4920(13) 0.8963(14) 0.080(6) Uani 0.43(3) 1 d . . P A 1
O2' O 0.7825(7) 0.5303(9) 0.9248(4) 0.062(3) Uani 0.57(3) 1 d . . P A 2
C25 C 0.4680(5) 0.0388(5) 0.1548(6) 0.0708(16) Uani 0.540(5) 1 d D U P B 1
O5 O 0.4795(4) -0.0379(3) 0.2139(5) 0.0830(17) Uani 0.540(5) 1 d . U P B 1
C24 C 0.4326(7) 0.0536(7) 0.0640(8) 0.090(2) Uani 0.540(5) 1 d D U P B 1
C2' C 0.4267(7) 0.1255(7) 0.0361(7) 0.0707(19) Uani 0.460(5) 1 d D U P B 2
C1' C 0.4271(8) 0.0522(8) -0.0098(9) 0.091(2) Uani 0.460(5) 1 d D U P B 2
N1' N 0.4362(7) 0.1734(7) 0.0700(7) 0.089(2) Uani 0.460(5) 1 d D U P B 2
C9 C 0.46437(11) 0.38256(12) 0.84635(14) 0.0204(4) Uani 1 1 d . . . . .
C5 C 0.63397(11) 0.57153(13) 0.99757(13) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.49392(11) 0.46062(13) 0.87042(13) 0.0208(4) Uani 1 1 d . . . . .
C10 C 0.40456(11) 0.37550(13) 0.78356(14) 0.0217(4) Uani 1 1 d . . . . .
H10 H 0.383727 0.421425 0.755598 0.026 Uiso 1 1 calc R U . . .
C14 C 0.49488(12) 0.31449(14) 0.88567(16) 0.0274(4) Uani 1 1 d . . . . .
H14 H 0.535586 0.318223 0.928062 0.033 Uiso 1 1 calc R U . . .
C18 C 0.33856(12) 0.20556(13) 0.50291(14) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.64813(13) 0.65178(14) 1.00576(16) 0.0274(4) Uani 1 1 d . . . . .
H4 H 0.618889 0.689125 0.972222 0.033 Uiso 1 1 calc R U . . .
C6 C 0.57258(11) 0.54310(12) 0.93942(13) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.35877(12) 0.21172(14) 0.41702(15) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.37554(11) 0.30244(13) 0.76187(14) 0.0232(4) Uani 1 1 d . . . . .
C17 C 0.32049(15) 0.13794(14) 0.54554(17) 0.0307(5) Uani 1 1 d . . . . .
H17 H 0.319526 0.084961 0.525511 0.037 Uiso 1 1 calc R U . . .
C15 C 0.30912(12) 0.29724(15) 0.69692(16) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.272683 0.278674 0.727685 0.033 Uiso 1 1 calc R U . . .
H15B H 0.296389 0.350529 0.673514 0.033 Uiso 1 1 calc R U . . .
C2 C 0.74641(14) 0.62025(16) 1.11096(18) 0.0322(5) Uani 1 1 d . . . . .
H2 H 0.786111 0.635370 1.151118 0.039 Uiso 1 1 calc R U . . .
C7 C 0.46433(13) 0.53026(14) 0.84109(17) 0.0278(4) Uani 1 1 d . . . . .
H7 H 0.421872 0.534876 0.802187 0.033 Uiso 1 1 calc R U . . .
C16 C 0.30449(14) 0.16529(15) 0.62262(16) 0.0306(5) Uani 1 1 d . . . . .
H16 H 0.289906 0.134309 0.666761 0.037 Uiso 1 1 calc R U . . .
C3 C 0.70572(14) 0.67644(15) 1.06377(17) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.716712 0.730848 1.070634 0.037 Uiso 1 1 calc R U . . .
C12 C 0.40637(14) 0.23472(15) 0.80204(17) 0.0311(5) Uani 1 1 d . . . . .
H12 H 0.386597 0.184387 0.787609 0.037 Uiso 1 1 calc R U . . .
C1 C 0.72912(13) 0.54166(15) 1.09956(16) 0.0292(5) Uani 1 1 d . . . . .
H1 H 0.757550 0.503537 1.133005 0.035 Uiso 1 1 calc R U . . .
O1 O 0.75950(18) 0.6401(2) 0.8466(3) 0.0789(11) Uani 1 1 d . . . . .
O4 O 0.69481(17) 0.5363(2) 0.7868(3) 0.0967(14) Uani 1 1 d . . . . .
C13 C 0.46602(15) 0.24144(14) 0.86311(19) 0.0338(5) Uani 1 1 d . . . . .
H13 H 0.487398 0.195312 0.889864 0.041 Uiso 1 1 calc R U . . .
C20 C 0.37514(16) 0.14479(18) 0.37306(18) 0.0382(6) Uani 1 1 d . . . . .
H20 H 0.373574 0.094026 0.398473 0.046 Uiso 1 1 calc R U . . .
C23 C 0.37564(16) 0.29082(19) 0.30239(18) 0.0383(6) Uani 1 1 d . . . . .
H23 H 0.374340 0.341574 0.276273 0.046 Uiso 1 1 calc R U . . .
C21 C 0.39377(18) 0.1533(2) 0.2917(2) 0.0451(7) Uani 1 1 d . . . . .
H21 H 0.406329 0.108633 0.261248 0.054 Uiso 1 1 calc R U . . .
C22 C 0.39375(17) 0.2270(2) 0.25602(19) 0.0440(7) Uani 1 1 d . . . . .
H22 H 0.405993 0.234267 0.200207 0.053 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
N1 Ag1 N4 151.30(8) . 2_656 ?
N1 Ag1 N5 130.36(7) . 2_656 ?
N4 Ag1 N5 71.81(7) 2_656 2_656 ?
N1 Ag1 N2 72.20(6) . . ?
N4 Ag1 N2 110.54(6) 2_656 . ?
N5 Ag1 N2 128.05(7) 2_656 . ?
C7 S1 C6 89.61(11) . . ?
O4 Cl1 O3 110.6(2) . . ?
O4 Cl1 O1 105.8(2) . . ?
O3 Cl1 O1 108.34(19) . . ?
O4 Cl1 O2' 121.9(7) . . ?
O3 Cl1 O2' 108.3(3) . . ?
O1 Cl1 O2' 100.9(6) . . ?
O4 Cl1 O2 91.3(11) . . ?
O3 Cl1 O2 107.4(5) . . ?
O1 Cl1 O2 131.3(11) . . ?
C18 N4 N3 105.36(18) . . ?
C18 N4 Ag1 114.90(15) . 2_656 ?
N3 N4 Ag1 139.07(15) . 2_656 ?
C6 N2 C8 111.30(18) . . ?
C6 N2 Ag1 106.62(13) . . ?
C8 N2 Ag1 142.08(14) . . ?
C1 N1 C5 117.7(2) . . ?
C1 N1 Ag1 122.94(16) . . ?
C5 N1 Ag1 119.30(15) . . ?
C19 N5 C23 117.6(2) . . ?
C19 N5 Ag1 114.77(16) . 2_656 ?
C23 N5 Ag1 126.89(19) . 2_656 ?
C16 N3 N4 111.5(2) . . ?
C16 N3 C15 126.9(2) . . ?
N4 N3 C15 121.20(19) . . ?
C24 C25 O5 133.2(8) . . ?
O5 O5 C25 121.1(5) 2_655 . ?
N1' C2' C1' 168.4(18) . . ?
C14 C9 C10 118.9(2) . . ?
C14 C9 C8 120.8(2) . . ?
C10 C9 C8 120.33(19) . . ?
N1 C5 C4 122.5(2) . . ?
N1 C5 C6 116.75(19) . . ?
C4 C5 C6 120.8(2) . . ?
C7 C8 N2 114.1(2) . . ?
C7 C8 C9 124.5(2) . . ?
N2 C8 C9 121.31(19) . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C13 C14 C9 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N4 C18 C17 110.9(2) . . ?
N4 C18 C19 120.5(2) . . ?
C17 C18 C19 128.6(2) . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N2 C6 C5 124.83(19) . . ?
N2 C6 S1 113.97(16) . . ?
C5 C6 S1 121.15(16) . . ?
N5 C19 C20 122.2(2) . . ?
N5 C19 C18 116.8(2) . . ?
C20 C19 C18 121.0(2) . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 C15 119.4(2) . . ?
C12 C11 C15 120.7(2) . . ?
C16 C17 C18 104.8(2) . . ?
C16 C17 H17 127.6 . . ?
C18 C17 H17 127.6 . . ?
N3 C15 C11 112.7(2) . . ?
N3 C15 H15A 109.0 . . ?
C11 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C11 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C8 C7 S1 110.97(17) . . ?
C8 C7 H7 124.5 . . ?
S1 C7 H7 124.5 . . ?
N3 C16 C17 107.5(2) . . ?
N3 C16 H16 126.3 . . ?
C17 C16 H16 126.3 . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N5 C23 C22 123.1(3) . . ?
N5 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
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 N1 2.239(2) . ?
Ag1 N4 2.3312(19) 2_656 ?
Ag1 N5 2.379(2) 2_656 ?
Ag1 N2 2.5356(18) . ?
S1 C7 1.704(2) . ?
S1 C6 1.727(2) . ?
Cl1 O4 1.421(3) . ?
Cl1 O3 1.435(3) . ?
Cl1 O1 1.435(3) . ?
Cl1 O2' 1.451(5) . ?
Cl1 O2 1.452(9) . ?
N4 C18 1.337(3) . ?
N4 N3 1.351(3) . ?
N2 C6 1.312(3) . ?
N2 C8 1.384(3) . ?
N1 C1 1.339(3) . ?
N1 C5 1.346(3) . ?
N5 C19 1.343(3) . ?
N5 C23 1.347(4) . ?
N3 C16 1.348(3) . ?
N3 C15 1.459(3) . ?
C25 C24 1.480(13) . ?
C25 O5 1.584(12) . ?
O5 O5 1.264(14) 2_655 ?
C2' N1' 0.968(12) . ?
C2' C1' 1.433(14) . ?
C9 C14 1.393(3) . ?
C9 C10 1.402(3) . ?
C9 C8 1.470(3) . ?
C5 C4 1.391(3) . ?
C5 C6 1.465(3) . ?
C8 C7 1.361(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C14 C13 1.384(3) . ?
C14 H14 0.9500 . ?
C18 C17 1.403(3) . ?
C18 C19 1.465(3) . ?
C4 C3 1.389(3) . ?
C4 H4 0.9500 . ?
C19 C20 1.393(4) . ?
C11 C12 1.396(3) . ?
C11 C15 1.515(3) . ?
C17 C16 1.374(4) . ?
C17 H17 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C2 C3 1.374(4) . ?
C2 C1 1.380(4) . ?
C2 H2 0.9500 . ?
C7 H7 0.9500 . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C1 H1 0.9500 . ?
C13 H13 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C23 C22 1.384(5) . ?
C23 H23 0.9500 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
