Exchange interaction in covalently bonded biradical-monoradical composite molecules.
Maekawa, Kensuke; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji; The journal of physical chemistry. B 109 (2005) 3303–3309; doi:10.1021/jp046092m

data_1506370
_publ_section_title
;
 Exchange interaction in covalently bonded biradical-monoradical composite
 molecules.
;
_journal_issue                   8
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              3303
_journal_page_last               3309
_journal_paper_doi               10.1021/jp046092m
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C37 H49 N6 O9'
_chemical_formula_weight         721.83
_chemical_name_systematic
; 
3-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl)-benzoic
acid 2,4-bis-(1-oxyl-3-oxido-4,4,5,5-tetramethyl-imidazolidin-2-yl)
-phenyl ester
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.770(7)
_cell_length_b                   20.689(9)
_cell_length_c                   12.699(5)
_cell_measurement_reflns_used    4922
_cell_measurement_temperature    233.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3881(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 0.9946
_diffrn_measured_fraction_theta_max 0.9946
_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  0.115
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31227
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1540.00
_exptl_crystal_preparation       acetone/cyclohexane
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.11
_refine_diff_density_min         -3.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     444
_refine_ls_number_reflns         4392
_refine_ls_R_factor_gt           0.1230
_refine_ls_shift/su_max          0.0150
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0293Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                3323
_reflns_number_total             7334
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp046092msi20040830_072506.cif
_cod_data_source_block           global
_cod_original_cell_volume        3880.6(29)
_cod_original_formula_sum        'C37 H49 N6 O9 '
_cod_database_code               1506370