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_4102668
_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 O2 '
_chemical_formula_sum            'C21 H28 N2 O2'
_chemical_formula_weight         340.45
_chemical_melting_point          352
_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                109.610(2)
_cell_angle_beta                 93.870(3)
_cell_angle_gamma                114.433(5)
_cell_formula_units_Z            2
_cell_length_a                   9.4350(2)
_cell_length_b                   10.4957(3)
_cell_length_c                   11.8671(6)
_cell_measurement_reflns_used    6083
_cell_measurement_temperature    296.
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.9
_cell_volume                     978.27(8)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.083
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14446
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.986
_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    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4470
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0020Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                2096
_reflns_number_total             4470
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja102890g_si_004_3.cif
_cod_data_source_block           '_High_Temp_phase_3MeBPBN'
_cod_original_formula_sum        'C21 H28 N2 O2 '
_cod_database_code               4102668