Cytosine‒guanine base pairing in a hydrogen-bonded complex of stable open-shell molecules with S = 1 spins
Tanaka, Hiroyuki; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji; CrystEngComm 9 (2007) 767–; doi:10.1039/b706521n

data_7202943
_publ_section_title
;
 Cytosine--guanine base pairing in a hydrogen-bonded complex of stable
 open-shell molecules with S = 1 spins
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              767
_journal_paper_doi               10.1039/b706521n
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C36 H52 N12 O7 '
_chemical_formula_sum            'C36 H52 N12 O7'
_chemical_formula_weight         764.88
_chemical_name_common
;
4-Amino-1-(3,5-bis-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-
imidazolidin-2-yl)-benzyl)-1H-pyrimidin-2-one 2-amino-9-butyl-1,9-
dihydro-purin-6-one
;
_space_group_IT_number           2
_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                100.891(11)
_cell_angle_beta                 95.406(10)
_cell_angle_gamma                95.522(10)
_cell_formula_units_Z            2
_cell_length_a                   7.596(6)
_cell_length_b                   12.988(11)
_cell_length_c                   20.897(17)
_cell_measurement_reflns_used    2949
_cell_measurement_temperature    143.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     2002(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_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  0.090
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15967
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7900
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0022Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2666
_reflns_number_gt                3721
_reflns_number_total             7900
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b706521n.txt
_cod_data_source_block           '__CbisNN-9-bG_co-crystal2_'
_cod_original_formula_sum        'C36 H52 N12 O7 '
_cod_database_code               7202943