Crystal Lattice Design of H2O-Tolerant n-Type Semiconducting Dianionic Naphthalenediimide Derivatives
Abe, Haruka; Kawasaki, Ayumi; Takeda, Takashi; Hoshino, Norihisa; Matsuda, Wakana; Seki, Shu; Akutagawa, Tomoyuki; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c11545

data_4135463
_publ_section_title
;
 Crystal Lattice Design of H2O-Tolerant n-Type Semiconducting Dianionic
 Naphthalenediimide Derivatives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11545
_journal_year                    2020
_chemical_formula_moiety         'C20 H20 K2 N2 O12'
_chemical_formula_sum            'C20 H20 K2 N2 O12'
_chemical_formula_weight         558.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.2120
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.2707
_cell_length_b                   8.4478
_cell_length_c                   8.1981
_cell_measurement_reflns_used    2181
_cell_measurement_temperature    100
_cell_measurement_theta_max      61.52
_cell_measurement_theta_min      5.24
_cell_volume                     1126.590
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1572
_diffrn_reflns_av_unetI/netI     0.1353
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12205
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.110
_diffrn_reflns_theta_max         68.110
_diffrn_reflns_theta_min         5.439
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             576.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1692P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.3068
_reflns_number_gt                826
_reflns_number_total             2043
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0c11545_si_003.cif
_cod_data_source_block           181219_NDI_K_recrystallized
_cod_original_cell_volume        1126.5888
_cod_database_code               4135463