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_7109341
_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         'C25 H35 N5 O4 Zn, 2(B F4)'
_chemical_formula_sum            'C25 H35 B2 F8 N5 O4 Zn'
_chemical_formula_weight         708.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.6466(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   26.743(5)
_cell_length_b                   14.3745(19)
_cell_length_c                   18.271(3)
_cell_measurement_reflns_used    13755
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.11
_cell_volume                     6163.9(17)
_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    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 14.629
_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  0.0577
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52787
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912.00
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7061
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0012Fo^2^ + 5.0000\s(Fo^2^) + 1.2000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                6853
_reflns_number_total             7061
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c3cc41894d.txt
_cod_data_source_block           '[Zn(tpybNO)(MeOH)2](BF4)2'
_cod_original_cell_volume        6164.1(16)
_cod_database_code               7109341