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_7234326
_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 H24 F2 N2 O2'
_chemical_formula_sum            'C20 H24 F2 N2 O2'
_chemical_formula_weight         362.42
_chemical_melting_point          365
_chemical_name_systematic
'2?,5?-difluorobiphenyl-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                110.81(5)
_cell_angle_beta                 95.19(4)
_cell_angle_gamma                115.19(4)
_cell_formula_units_Z            4
_cell_length_a                   18.697(10)
_cell_length_b                   10.113(6)
_cell_length_c                   11.965(6)
_cell_measurement_reflns_used    20126
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.90
_cell_volume                     1834(2)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0770
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_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            22575
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.46
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             768.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane-hexane'
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.582
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8291
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                4572
_reflns_number_total             8291
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            J-Mater-Chem-C-2015-3-7813.cif
_cod_data_source_block           25FBPBN_low_temperature_phase_100K
_cod_database_code               7234326