Magnetic phase transition in a heteromolecular hydrogen-bonded complex of nitronylnitroxide radicals.
Hayakawa, Kenichi; Shiomi, Daisuke; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji; The journal of physical chemistry. B 109 (2005) 9195–9197; doi:10.1021/jp051289f

data_1506391
_publ_section_title
;
 Magnetic phase transition in a heteromolecular hydrogen-bonded complex of
 nitronylnitroxide radicals.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              9195
_journal_page_last               9197
_journal_paper_doi               10.1021/jp051289f
_journal_volume                  109
_journal_year                    2005
_chemical_formula_sum            'C33 H44 N7 O8'
_chemical_formula_weight         666.75
_chemical_name_systematic
;                  
1H-Imidazol-1-yloxy-2-(4-carboxyphenyl)-4,5-dihydro-4,4,5,5-tetramethyl-
3-oxide, compd. with
 1H-Imidazol-1-yloxy-2,2'-(3,5-pyridinediyl)bis
[4,5-dihydro-4,4,5,5-tetramethyl-3,3'-dioxide]
;
_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                96.936(3)
_cell_angle_beta                 100.902(3)
_cell_angle_gamma                114.716(4)
_cell_formula_units_Z            2
_cell_length_a                   11.839(3)
_cell_length_b                   12.637(3)
_cell_length_c                   12.977(3)
_cell_measurement_reflns_used    6332
_cell_measurement_temperature    143.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     1687.8(7)
_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 0.9761
_diffrn_measured_fraction_theta_max 0.9761
_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  0.030
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17153
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             710.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     477
_refine_ls_number_reflns         5957
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0162Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2680
_reflns_number_gt                5957
_reflns_number_total             7073
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp051289fsi20050312_054208.cif
_cod_data_source_block           global
_cod_original_cell_volume        1687.7(7)
_cod_original_formula_sum        'C33 H44 N7 O8 '
_cod_database_code               1506391