A designed room-temperature triplet ligand from pyridine-2,6-diyl bis(tert-butyl nitroxide).
Kawakami, Hinako; Tonegawa, Asato; Ishida, Takayuki; Dalton transactions (Cambridge, England : 2003) 45 (2016) 1306–1309; doi:10.1039/c5dt04218f

data_7037261
_publ_section_title
;
 A designed room-temperature triplet ligand from pyridine-2,6-diyl
 bis(tert-butyl nitroxide).
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1306
_journal_page_last               1309
_journal_paper_doi               10.1039/c5dt04218f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C22 H31 N3 O2'
_chemical_formula_sum            'C22 H31 N3 O2'
_chemical_formula_weight         369.51
_chemical_melting_point          402
_chemical_name_common            'mesitylpyridinediyl bisnitroxide '
_chemical_name_systematic        MesPyBN
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.91(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.089(6)
_cell_length_b                   9.896(5)
_cell_length_c                   21.005(13)
_cell_measurement_reflns_used    10157
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.28
_cell_volume                     2077(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.1158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14149
_diffrn_reflns_theta_full        26.92
_diffrn_reflns_theta_max         26.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             800.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4451
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                1664
_reflns_number_total             4451
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c5dt04218f1.cif
_cod_data_source_block           MesPyBN
_cod_depositor_comments
'Adding full bibliography for 7037261--7037262.cif.'
_cod_database_code               7037261
_audit_block_doi                 10.5517/cc1k2j49