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_3000548
_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         'C18 H24 Ag N8 +, B F4 -, 0.3(H2 O)'
_chemical_formula_sum            'C18 H24.6 Ag B F4 N8 O0.3'
_chemical_formula_weight         552.54
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 117.686(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7746(10)
_cell_length_b                   9.7554(6)
_cell_length_c                   16.5821(9)
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.51
_cell_volume                     2259.6(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      105(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_min         2.507
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+1.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5236
_reflns_number_total             5602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3_BF4_x.cif
_cod_data_source_block           BF4_3
_cod_depositor_comments
'Releasing structure 3000548 into public domain as published material.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H24.60 Ag B F4 N8 O0.30'
_cod_database_code               3000548
_cod_database_fobs_code          3000548
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.818
_shelx_estimated_absorpt_t_max   0.930