Charge Conduction Properties at the Contact Interface between (Phthalocyaninato)nickel(II) and Electron Acceptor Single Crystals
Takahashi, Yukihiro; Hayakawa, Kei; Takayama, Katsuya; Yokokura, Seiya; Harada, Jun; Hasegawa, Hiroyuki; Inabe, Tamotsu; Chemistry of Materials 26 (2014) 993–; doi:10.1021/cm403033b

data_4001864
_publ_section_title
;
 Charge Conduction Properties at the Contact Interface between
 (Phthalocyaninato)nickel(II) and Electron Acceptor Single Crystals
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              993
_journal_paper_doi               10.1021/cm403033b
_journal_volume                  26
_journal_year                    2014
_chemical_formula_moiety         'C32 H24 N8 Ni'
_chemical_formula_sum            'C32 H24 N8 Ni'
_chemical_formula_weight         579.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.402(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.752(3)
_cell_length_b                   4.7121(10)
_cell_length_c                   17.372(3)
_cell_measurement_reflns_used    4905
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.25
_cell_volume                     1169.6(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_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    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10693
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             600.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     219
_refine_ls_number_reflns         1901
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    7.6868    1.7309    4.5303
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1513
_reflns_number_total             2670
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            cm403033b_si_003.cif
_cod_data_source_block           NiPc_single
_cod_database_code               4001864