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_3000549
_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 +, C F3 O3 S -, 2.5(H2 O)'
_chemical_formula_sum            'C19 H29 Ag F3 N8 O5.5 S'
_chemical_formula_weight         654.43
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                81.5230(10)
_cell_angle_beta                 82.1430(10)
_cell_angle_gamma                78.6810(10)
_cell_formula_units_Z            4
_cell_length_a                   9.7541(4)
_cell_length_b                   13.9080(6)
_cell_length_c                   20.0815(7)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.39
_cell_volume                     2625.72(18)
_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 0.989
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            98160
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       needle
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.066
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         12921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+3.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12111
_reflns_number_total             12921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4_Trif_x.cif
_cod_data_source_block           Trif_4
_cod_depositor_comments
;Extending hold period by 12 months (from 2024-12-14 to 2025-12-14)

 Releasing structure 3000549 into public domain as published material.
;
_cod_original_formula_sum        'C19 H29 Ag F3 N8 O5.50 S'
_cod_database_code               3000549
_cod_database_fobs_code          3000549
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.942