Addressing the Properties of “Metallo-DNA” with a Ag(I)-Mediated Supramolecular Duplex
houlton, andrew; Mistry, Liam; El-Zubir, Osama; Horrocks, Ben R.; Dura, Gema; Clegg, William; Waddell, Paul G.; Hofer, Werner; pope, thomas; Wright, Nicholas; Chemical Science  (2019) –; doi:10.1039/C8SC05103H

data_1550581
_publ_section_title
;
 Addressing the Properties of &#x201C;Metallo-DNA&#x201D; with a
 Ag(I)-Mediated Supramolecular Duplex
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC05103H
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H26 Ag N6 O10 +,N O3 -'
_chemical_formula_sum            'C18 H26 Ag N7 O13'
_chemical_formula_weight         656.33
_chemical_properties_physical    Air-sensitive,Light-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           145
_space_group_name_Hall           'P 32'
_space_group_name_H-M_alt        'P 32'
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            15
_cell_length_a                   30.382(7)
_cell_length_b                   30.382(7)
_cell_length_c                   14.976(3)
_cell_measurement_reflns_used    9382
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.25
_cell_volume                     11972(5)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Diamond GDA'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL and local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
'fixed-\c diffractometer with Pilatus 2M detector'
_diffrn_measurement_method       'narrow-frame \w and \f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            93293
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        24.146
_diffrn_reflns_theta_max         24.146
_diffrn_reflns_theta_min         0.750
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5010
_exptl_crystal_preparation       'Electrical insulator'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Water and acetonitrile'
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.014
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 4603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1576
_refine_ls_number_reflns         26785
_refine_ls_number_restraints     4509
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0904
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2777
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                14630
_reflns_number_total             26785
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc05103h2.cif
_cod_data_source_block           aho170073
_cod_original_cell_volume        11972(6)
_cod_database_code               1550581
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              41642
_shelx_fab_checksum              49625