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_3000546
_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 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C18 H26 Ag Cl N8 O5'
_chemical_formula_weight         577.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 117.922(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1583(12)
_cell_length_b                   9.6926(8)
_cell_length_c                   16.6795(13)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.40
_cell_volume                     2308.2(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.064
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0445P)^2^+1.9492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6221
_reflns_number_total             7039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1_ClO4_x.cif
_cod_data_source_block           ClO4_1
_cod_depositor_comments
'Releasing structure 3000546 into public domain as published material.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               3000546
_cod_database_fobs_code          3000546
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.937