Ambipolar Transistor Properties of Metal Complexes Derived from 1,2-Phenylenediamines
Kitamori, Toshiki; Yoo, Dongho; Iijima, Kodai; Kawamoto, Tadashi; Mori, Takehiko; ACS Applied Electronic Materials 1 (2019) 1633–; doi:10.1021/acsaelm.9b00344

data_4516599
_publ_section_title
;
 Ambipolar Transistor Properties of Metal Complexes Derived from
 1,2-Phenylenediamines
;
_journal_issue                   8
_journal_name_full               'ACS Applied Electronic Materials'
_journal_page_first              1633
_journal_paper_doi               10.1021/acsaelm.9b00344
_journal_volume                  1
_journal_year                    2019
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C12 H10 F2 N4 Ni'
_chemical_formula_sum            'C12 H10 F2 N4 Ni'
_chemical_formula_weight         306.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.641(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   6.0153(3)
_cell_length_b                   7.3861(5)
_cell_length_c                   12.9529(7)
_cell_measurement_reflns_used    2497
_cell_measurement_temperature    274
_cell_measurement_theta_max      67.91
_cell_measurement_theta_min      3.42
_cell_volume                     574.88(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      274
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6675
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.238
_diffrn_reflns_theta_min         3.416
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             312.00
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details
;
 Flack x determined using 297 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.36(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2066
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                1288
_reflns_number_total             2066
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            el9b00344_si_002.cif
_cod_data_source_block           2FNi
_cod_database_code               4516599
_shelx_res_checksum              77977
_shelx_hkl_checksum              51996