Structural similarity of hydrogen-bonded and metal-coordinated abiotic base pairs allows oligonucleotide-like mutual stacking,
Piepenbrock, Marc-Oliver M.; Anderson, Kirsty M.; Sansam, Benedict C. R.; Clarke, Nigel; Steed, Jonathan W.; CrystEngComm 11 (2009) 118–; doi:10.1039/b815252g

data_7200415
_publ_section_title
;
 Structural similarity of hydrogen-bonded and metal-coordinated abiotic
 base pairs allows oligonucleotide-like mutual stacking,
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              118
_journal_paper_doi               10.1039/b815252g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C96 H112 Br4 Cu2 N24 O8'
_chemical_formula_weight         2176.82
_chemical_name_common            ssh0471
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.71(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.342(6)
_cell_length_b                   17.226(18)
_cell_length_c                   17.589(17)
_cell_measurement_temperature    120(2)
_cell_volume                     5105(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed interface to POVRay'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69410
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1183
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35601
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_correction_T_min  0.9624
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.395
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.156(18)
_refine_ls_extinction_coef       0.0250(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         17333
_refine_ls_number_restraints     817
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.1071
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1647P)^2^+20.8155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2700
_refine_ls_wR_factor_ref         0.2887
_reflns_number_gt                12230
_reflns_number_total             17333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815252g.txt
_cod_data_source_block           471_SQ.CIF
_cod_original_cell_volume        5105(7)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7200415