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_7037262
_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         'C37 H34 F18 N3 O8 Y'
_chemical_formula_sum            'C37 H34 F18 N3 O8 Y'
_chemical_formula_weight         1079.57
_chemical_melting_point          411
_chemical_name_common
'mesitylpyridinediyl bisnitroxide yttrium complex'
_chemical_name_systematic        Y-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                 91.279(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.7495(9)
_cell_length_b                   29.1245(18)
_cell_length_c                   12.9481(10)
_cell_measurement_reflns_used    46102
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      3.13
_cell_volume                     4429.7(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-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      100
_diffrn_detector_area_resol_mean 29.412
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            61642
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2168.00
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.727
_refine_ls_extinction_coef       461(56)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     639
_refine_ls_number_reflns         10146
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 2.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                7945
_reflns_number_total             10146
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c5dt04218f1.cif
_cod_data_source_block           Y_hfac3_MesPyBN
_cod_depositor_comments
'Adding full bibliography for 7037261--7037262.cif.'
_cod_database_code               7037262
_audit_block_doi                 10.5517/cc1k2j5b