Cytosine-Substituted Nitronylnitroxide Radical: A Key Component for Bio-Inspired Molecule-Based Magnetics
Shiomi, Daisuke; Nozaki, Mikito; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji; The Journal of Physical Chemistry B 108 (2004) 16606–; doi:10.1021/jp046621m

data_1506831
_publ_section_title
;
 Cytosine-Substituted Nitronylnitroxide Radical:&#x00A0; A Key Component
 for Bio-Inspired Molecule-Based Magnetics
;
_journal_issue                   43
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              16606
_journal_paper_doi               10.1021/jp046621m
_journal_volume                  108
_journal_year                    2004
_chemical_formula_sum            'C18 H22 N5 O3'
_chemical_formula_weight         356.40
_chemical_name_systematic
; 
4-Amino-1-[3-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-
imidazolidin-2-yl)-benzyl]-1H-pyrimidin-2-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'
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                78.023(8)
_cell_angle_beta                 75.20(2)
_cell_angle_gamma                78.00(2)
_cell_formula_units_Z            4
_cell_length_a                   6.97800(10)
_cell_length_b                   14.5287(10)
_cell_length_c                   20.0342(11)
_cell_measurement_reflns_used    3816
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     1895.0(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9580
_diffrn_measured_fraction_theta_max 0.9580
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15025
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             756.00
_exptl_crystal_preparation       methanol
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     513
_refine_ls_number_reflns         4180
_refine_ls_R_factor_gt           0.1210
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0364Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2070
_reflns_number_gt                4093
_reflns_number_total             8326
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp046621msi20040729_024041.cif
_cod_data_source_block           global
_cod_original_cell_volume        1895.0(2)
_cod_original_formula_sum        'C36 H44 N10 O6 '
_cod_database_code               1506831