Watson-Crick Pairing of Nucleobases Functionalized with Open-Shell Molecular Entities in Crystalline Solids
Tomoaki Ise; Daisuke Shiomi; Kazunobu Sato; Takeji Takui; Chemical Communications  (2006) –; doi:10.1039/b611236f

data_7101563
_publ_section_title
;
Watson-Crick Pairing of Nucleobases Functionalized with Open-Shell
Molecular Entities in Crystalline Solids
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b611236f
_journal_year                    2006
_chemical_formula_moiety         'C38 H45 N11 O6 '
_chemical_formula_sum            'C38 H45 N11 O6'
_chemical_formula_weight         751.84
_chemical_name_common
;
5-Methyl-1-(4-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-
imidazolidin-2-yl)-benzyl)-1H-pyrimidine-2,4-dione, compd. with, 9-(4-
(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl)-benzyl)-9H-purin-
6-ylamine
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                69.338(15)
_cell_angle_beta                 77.564(17)
_cell_angle_gamma                61.719(13)
_cell_formula_units_Z            2
_cell_length_a                   11.9492(12)
_cell_length_b                   12.8495(10)
_cell_length_c                   14.8214(19)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    128.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     1872.0(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18513
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             796.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     541
_refine_ls_number_reflns         4184
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                4184
_reflns_number_total             8101
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b611236f.txt
_cod_original_formula_sum        'C38 H45 N11 O6 '
_cod_database_code               7101563