Organic Two-Step Spin-Transition-Like Behavior in a Linear S = 1 Array: 3'-Methylbiphenyl-3,5-diyl Bis(tert-butylnitroxide) and Related Compounds
Hirokazu Nishimaki; Takayuki Ishida; Journal of the American Chemical Society 132 (2010) 9598–9599; doi:10.1021/ja102890g

data_4102666
_publ_contact_author_address
;
    Department of Applied Physics and Chemistry, The University of
    Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-424-43-5501 '
_publ_contact_author_name        ' Takayuki Ishida'
_publ_contact_author_phone       ' +81-424-43-5490 '
_publ_section_title
;
 Organic Two-Step Spin-Transition-Like Behavior in a Linear S = 1 Array:
 3'-Methylbiphenyl-3,5-diyl Bis(tert-butylnitroxide) and Related Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9598
_journal_page_last               9599
_journal_paper_doi               10.1021/ja102890g
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C21 H28 N2 O3 '
_chemical_formula_sum            'C21 H28 N2 O3'
_chemical_formula_weight         356.45
_chemical_melting_point          365
_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                83.48(4)
_cell_angle_beta                 100.08(3)
_cell_angle_gamma                114.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.747(4)
_cell_length_b                   10.219(4)
_cell_length_c                   11.139(4)
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    296.
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.9
_cell_volume                     993.3(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9693
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             384.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4527
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0025Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2043
_reflns_number_total             4527
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja102890g_si_004_1.cif
_cod_data_source_block           '_3MeOBPBN'
_cod_original_formula_sum        'C21 H28 N2 O3 '
_cod_database_code               4102666