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_4328571
_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         'C48 H84 N2 Ni S8 Se4 '
_chemical_formula_sum            'C48 H84 N2 Ni S8 Se4'
_chemical_formula_weight         1320.23
_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'
_cell_angle_alpha                111.146(4)
_cell_angle_beta                 108.170(4)
_cell_angle_gamma                90.953(5)
_cell_formula_units_Z            2
_cell_length_a                   13.294(5)
_cell_length_b                   13.984(6)
_cell_length_c                   18.332(8)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2988(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    SIR92
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47176
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1356.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         6.33
_refine_diff_density_min         -2.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     652
_refine_ls_number_reflns         30843
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.0495
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    12.3567    -3.4063    7.5027
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                30429
_reflns_number_total             13707
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic2026768_si_001.cif
_cod_data_source_block           (nBu4N)2[Ni(dmstfdt)2]
_cod_original_formula_sum        'C48 H84 N2 Ni S8 Se4 '
_cod_database_code               4328571