Intermediate-paramagnetic phases with a half and a quarter spin entities in fluorinated biphenyl-3,5-diyl bis(tert-butyl nitroxides)
Takuya Konno; Hiroki Kudo; Takayuki Ishida; Journal of Materials Chemistry C 3 (2015) 7813–7818; doi:10.1039/C5TC00668F

data_7234325
_publ_section_title
;
 Intermediate-paramagnetic phases with a half and a quarter spin entities
 in fluorinated biphenyl-3,5-diyl bis(tert-butyl nitroxides)
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7813
_journal_page_last               7818
_journal_paper_doi               10.1039/C5TC00668F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C20 H25 F N2 O2'
_chemical_formula_sum            'C20 H25 F N2 O2'
_chemical_formula_weight         344.43
_chemical_melting_point          356
_chemical_name_systematic
'3?-fluorobiphenyl-3,5-diyl bis(tert-butyl nitroxide)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                109.5739(13)
_cell_angle_beta                 95.7112(13)
_cell_angle_gamma                116.1439(9)
_cell_formula_units_Z            2
_cell_length_a                   9.4585(4)
_cell_length_b                   10.1452(3)
_cell_length_c                   11.4899(5)
_cell_measurement_reflns_used    15100
_cell_measurement_temperature    163
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.42
_cell_volume                     891.86(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      163
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_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            16636
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             368.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4093
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 2.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                3218
_reflns_number_total             4093
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7813.cif
_cod_data_source_block           3FBPBN_163K
_cod_original_cell_volume        891.86(7)
_cod_database_code               7234325