A supramolecular switch between ground high- and low-spin states using 2,2':6',2''-terpyridine-6,6''-diyl bis(tert-butyl nitroxide)
Takuya Konno; Kazuya Koide; Takayuki Ishida; Chem.Commun. 49 (2013) 5156–; doi:10.1039/c3cc41894d

data_7109343
_publ_section_title
;
 A supramolecular switch between ground high- and low-spin states using
 2,2':6',2''-terpyridine-6,6''-diyl bis(tert-butyl nitroxide)
;
_journal_name_full               Chem.Commun.
_journal_page_first              5156
_journal_paper_doi               10.1039/c3cc41894d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C35 H29 F15 La N5 O8'
_chemical_formula_sum            'C35 H29 F15 La N5 O8'
_chemical_formula_weight         1071.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.4088(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.3020(16)
_cell_length_b                   16.4888(11)
_cell_length_c                   12.5470(9)
_cell_measurement_reflns_used    19501
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      5.23
_cell_volume                     4096.0(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_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      90
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0625
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            69030
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2120.00
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.037
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.884
_refine_ls_extinction_coef       228(117)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9156
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0150Fo^2^ + 2.5000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                8936
_reflns_number_total             9156
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c3cc41894d.txt
_cod_data_source_block           '[La(hfac)2(CF3CO2)(tpybNO)]'
_cod_database_code               7109343