Charge Ordering and Carrier Generation by Air Oxidation of a Nickel Complex with Selenium-Containing Extended-Tetrathiafulvalenedithiolate Ligands
Hiroyuki Yajima; Biao Zhou; Emiko Fujiwara; Akiko Kobayashi; Hayao Kobayashi; Inorganic Chemistry 51 (2012) 2731–2733; doi:10.1021/ic2026768

data_4328575
_publ_contact_author_address
;
Department of Chemistry, College of Humanities and Sciences,
Nihon University,Sakurajosui,Setagaya-ku,Tokyo 156-8550,Japan
;
_publ_contact_author_email       akoba@chs.nihon-u.ac.jp
_publ_contact_author_fax         (+81)-3-3329-1151
_publ_contact_author_name        'Prof. Akiko Kobayashi'
_publ_contact_author_phone       (+81)-3-3303-9899
_publ_section_title
;
 Charge Ordering and Carrier Generation by Air Oxidation of a Nickel
 Complex with Selenium-Containing Extended-Tetrathiafulvalenedithiolate
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2731
_journal_page_last               2733
_journal_paper_doi               10.1021/ic2026768
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C32 H48 N Ni S8 Se4'
_chemical_formula_sum            'C32 H48 N Ni S8 Se4'
_chemical_formula_weight         1077.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.559(2)
_cell_angle_beta                 90.664(3)
_cell_angle_gamma                92.651(3)
_cell_formula_units_Z            4
_cell_length_a                   8.6884(3)
_cell_length_b                   19.6036(8)
_cell_length_c                   26.6969(11)
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.42
_cell_volume                     4251.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.698
_diffrn_measured_fraction_theta_max 0.698
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33404
_diffrn_reflns_theta_full        29.77
_diffrn_reflns_theta_max         29.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.299
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   International_Tables
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       plate
_exptl_crystal_F_000             2156.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.540
_refine_ls_extinction_coef       0.0058(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     830
_refine_ls_number_reflns         16955
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                8073
_reflns_number_total             16955
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic2026768_si_005.cif
_cod_data_source_block           (nBu4N)[Ni(dmstfdt)2]
_cod_database_code               4328575