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_4328572
_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         'C80 H132 N3 Ni2 S16 Se8 '
_chemical_formula_sum            'C80 H132 N3 Ni2 S16 Se8'
_chemical_formula_weight         2397.98
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   26.157(8)
_cell_length_b                   34.091(11)
_cell_length_c                   46.102(15)
_cell_measurement_reflns_used    54128
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     41110(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            111060
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  0.490
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            darkbrown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       Block
_exptl_crystal_F_000             19472.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.39
_refine_diff_density_min         -2.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     2227
_refine_ls_number_reflns         41862
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.0930
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    10637.4000    14767.3000    4715.9800
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                40845
_reflns_number_total             43780
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic2026768_si_002.cif
_cod_data_source_block           (nBu4N)3[Ni(dmstfdt)2]2-1
_cod_original_cell_volume        41110(23)
_cod_original_formula_sum        'C80 H132 N3 Ni2 S16 Se8 '
_cod_database_code               4328572