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_7109342
_publ_section_title
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 A supramolecular switch between ground high- and low-spin states using
 2,2':6',2''-terpyridine-6,6''-diyl bis(tert-butyl nitroxide)
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_journal_name_full               Chem.Commun.
_journal_page_first              5156
_journal_paper_doi               10.1039/c3cc41894d
_journal_volume                  49
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H31 Cu N5 O4, 2(B F4)'
_chemical_formula_sum            'C23 H31 B2 Cu F8 N5 O4'
_chemical_formula_weight         678.68
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.129(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   8.8827(5)
_cell_length_b                   12.1922(5)
_cell_length_c                   13.0916(6)
_cell_measurement_reflns_used    13396
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      1.56
_cell_volume                     1415.70(12)
_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      110
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13674
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             694.00
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.750
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.680
_refine_diff_density_min         -1.320
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2540 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.029(12)
_refine_ls_extinction_coef       1266(75)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5911
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0030Fo^2^ + 2.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                5695
_reflns_number_total             5911
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c3cc41894d.txt
_cod_data_source_block           '[Cu(tpybNO)(H2O)2](BF4)2'
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_absolute_configuration' value 'ad ' changed to 'ad'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7109342