Silver Binding Dichotomy for 7-Deazaadenine/Thymine: Preference for Watson-Crick Pairing over Homobase Interactions in DNA.
López-Chamorro, Carmen; Pérez-Romero, Antonio; Domínguez-Martín, Alicia; Javornik, Uroš; Palacios, Oscar; Plavec, Janez; Galindo, Miguel A; Inorganic chemistry 64 (2025) 14455–14465; doi:10.1021/acs.inorgchem.5c01762

data_3000550
_publ_section_title
;
 Silver Binding Dichotomy for 7-Deazaadenine/Thymine: Preference for
 Watson-Crick Pairing over Homobase Interactions in DNA.
;
_journal_issue                   28
_journal_name_full               'Inorganic chemistry'
_journal_page_first              14455
_journal_page_last               14465
_journal_paper_doi               10.1021/acs.inorgchem.5c01762
_journal_volume                  64
_journal_year                    2025
_chemical_formula_moiety         'C36 H48 Ag4 N16 4+, 4(Cl O4 -)'
_chemical_formula_sum            'C36 H48 Ag4 Cl4 N16 O16'
_chemical_formula_weight         1534.18
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                68.714(2)
_cell_angle_beta                 79.691(2)
_cell_angle_gamma                77.351(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2261(4)
_cell_length_b                   15.8333(8)
_cell_length_c                   18.3459(9)
_cell_measurement_reflns_used    439
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.77
_cell_volume                     2421.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.315
_diffrn_reflns_theta_max         23.315
_diffrn_reflns_theta_min         2.276
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       plate
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0200P)^2^+14.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6132
_reflns_number_total             7015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            5_tetramer_x.cif
_cod_data_source_block           MB20
_cod_depositor_comments
;Extending hold period by 12 months (from 2024-12-14 to 2025-12-14)

 Changing the occupancy of the two parts of the disordered region of the
 structure.

 Releasing structure 3000550 into public domain as published material.
;
_cod_database_code               3000550
_cod_database_fobs_code          3000550
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.919