Selective Formation of Pd-DNA Hybrids Using Tailored Palladium-Mediated Base Pairs: Towards Heteroleptic Pd-DNA Systems.
Pérez-Romero, Antonio; Cano-Muñoz, Mario; López-Chamorro, Carmen; Conejero-Lara, Francisco; Palacios, Oscar; Dobado, José A; Galindo, Miguel A; Angewandte Chemie International Edition 63 (2024) e202400261–; doi:10.1002/anie.202400261

data_3000467
_publ_section_title
;
 Selective Formation of Pd-DNA Hybrids Using Tailored Palladium-Mediated
 Base Pairs: Towards Heteroleptic Pd-DNA Systems.
;
_journal_issue                   11
_journal_name_full               'Angewandte Chemie International Edition'
_journal_page_first              e202400261
_journal_paper_doi               10.1002/anie.202400261
_journal_volume                  63
_journal_year                    2024
_chemical_formula_moiety         'C12 H10 N4 O6 Pd, 3 (H2 O)'
_chemical_formula_sum            'C12 H16 N4 O9 Pd'
_chemical_formula_weight         466.69
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                95.501(2)
_cell_angle_beta                 93.318(2)
_cell_angle_gamma                107.373(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7020(3)
_cell_length_b                   9.8320(5)
_cell_length_c                   13.1889(7)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.55
_cell_measurement_theta_min      3.38
_cell_volume                     822.17(7)
_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-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11629
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.557
_diffrn_reflns_theta_max         66.557
_diffrn_reflns_theta_min         3.380
_diffrn_source                   'high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    9.662
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1025
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2683
_reflns_number_total             2848
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mag31_x.cif
_cod_data_source_block           mag31
_cod_depositor_comments
'Releasing structure 3000467 into public domain as published material.'
_cod_database_code               3000467
_cod_database_fobs_code          3000467
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.512