Adenine Ribbon with Watson-Crick and Hoogsteen Motifs as the "Double-Sided Adhesive Tape" in the Supramolecular Structure of Adenine and Metal Carboxylate
Danuta Dobrzyńska; Lucjan B. Jerzykiewicz; Journal of the American Chemical Society 126 (2004) 11118–11119; doi:10.1021/ja0470113

data_4112938
_publ_section_title
;
 Adenine Ribbon with Watson-Crick and Hoogsteen Motifs as the
 "Double-Sided Adhesive Tape" in the Supramolecular Structure of Adenine
 and Metal Carboxylate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11118
_journal_page_last               11119
_journal_paper_doi               10.1021/ja0470113
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C20 H16 Mn N2 O6, 2(C5 H5 N5)'
_chemical_formula_sum            'C30 H26 Mn N12 O6'
_chemical_formula_weight         705.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.30(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.161(2)
_cell_length_b                   28.055(6)
_cell_length_c                   7.651(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1441.6(11)
_computing_cell_refinement       'Kuma KM4 software 1996'
_computing_data_collection       'Kuma KM4 software 1996'
_computing_data_reduction        'Kuma KM4 software 1996'
_computing_molecular_graphics
;
Fig. 1 in SHELXTL-NT V5.1, Bruker AXS 1999
Fig. 2 -6 in Mercury  Ref. New software for searching the Cambridge Structural
Database and visualising crystal structures 
I. J. Bruno, J. C. Cole, P. R. Edgington, M. K. Kessler, C. F. Macrae, 
P. McCabe, J. Pearson and R. Taylor, Acta Crystallogr., B58, 389-397, 2002 
;
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.685
_diffrn_measured_fraction_theta_max 0.685
_diffrn_measurement_device_type  'Kuma KM4 automatic diffractometer'
_diffrn_measurement_method       'profile data from omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1853
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_correction_T_min  0.3337
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections     =   5.000
Delta(U)/lambda**2                    =   0.000
Highest even order spherical harmonic =       6
Highest odd  order spherical harmonic =       3

;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         1767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1528
_reflns_number_gt                1320
_reflns_number_total             1767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0470113si20040521_044857.cif
_cod_data_source_block           "'C20H16MnN2O6,2(C5H5N5)'"
_cod_original_cell_volume        1441.6(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4112938