Molecular Photoconductor with Simultaneously Photocontrollable Localized Spins
Toshio Naito; Tomoaki Karasudani; Shigeki Mori; Keishi Ohara; Kensuke Konishi; Takahiro Takano; Yukihiro Takahashi; Tamotsu Inabe; Sadafumi Nishihara; Katsuya Inoue; Journal of the American Chemical Society 134 (2012) 18656–18666; doi:10.1021/ja306260b

data_4118877
_publ_contact_author_email       tnaito@ehime-u.ac.jp
_publ_contact_author_fax         +81-(0)89-927-9604
_publ_contact_author_name        'Toshio Naito'
_publ_contact_author_phone       +81-(0)89-927-9604
_publ_section_title
;
 Molecular Photoconductor with Simultaneously Photocontrollable Localized
 Spins
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18656
_journal_page_last               18666
_journal_paper_doi               10.1021/ja306260b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 N2 Ni2 S20'
_chemical_formula_sum            'C24 H12 N2 Ni2 S20'
_chemical_formula_weight         1086.97
_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
_audit_creation_date             2012-05-29
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             2012-06-03
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.549(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.879(8)
_cell_length_b                   7.466(3)
_cell_length_c                   24.181(8)
_cell_measurement_reflns_used    5738
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.29
_cell_volume                     3631(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_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      120
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16477
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2184.00
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.890
_refine_diff_density_min         -2.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.412
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8254
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5295
_reflns_number_total             8256
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja306260b_si_001.cif
_cod_data_source_block           BPY[Ni(dmit)2]2
_cod_database_code               4118877