A Diarylethene with Two Nitronyl Nitroxides: Photoswitching of Intramolecular Magnetic Interaction
Kenji Matsuda; Masahiro Irie; Journal of the American Chemical Society 122 (2000) 7195–7201; doi:10.1021/ja000605v

data_4116106
_publ_contact_author
;Dr. Kenji Matsuda
Department of Chemistry and Biochemistry,
Graduate School of Engineering,
Kyushu University, 6-10-1 Hakozaki,
Higashi-ku, Fukuoka 812-8581, Japan
;
_publ_contact_author_email       ' kmatsuda@cstf.kyushu-u.ac.jp '
_publ_contact_author_fax         ' 81(92)6423568 '
_publ_contact_author_phone       ' 81(92)6424132 '
_publ_section_title
;
 A Diarylethene with Two Nitronyl Nitroxides: Photoswitching of
 Intramolecular Magnetic Interaction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7195
_journal_page_last               7201
_journal_paper_doi               10.1021/ja000605v
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C37 H36 F6 N4 O4 S2'
_chemical_formula_sum            'C38 H38 Cl2 F6 N4 O4 S2'
_chemical_formula_weight         863.74
_chemical_name_common            2b
_chemical_name_systematic
;\
3,3,4,4,5,5-hexafluoro-11,20-bis(1-oxyl-3-oxide-4,4,5,5-\
tetramethylimidazolin-2-yl)-15,16-dimethyl-14,17-\
dithiahexacyclo[14.7.0.0^2,6^.0^7,15^.0^8,13^.0^18,23^]tricosa\
-1(2),6(7),8(13),9,11,18(23),19,21-octane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.513(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2767(18)
_cell_length_b                   23.850(4)
_cell_length_c                   26.549(4)
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      1.15
_cell_volume                     7773(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      111(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8143
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       plate
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         8143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+120.2008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2893
_refine_ls_wR_factor_ref         0.3026
_reflns_number_gt                6415
_reflns_number_total             8143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000605v_2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the '<', '>' symbols with the '^' symbol. This is the preferred way of
 denoting superscript symbols in CIF files.

 Antanas Vaitkus,
 2018-10-12
;
_cod_database_code               4116106