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_4135461
_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 H12 N2 O9.33 Rb2'
_chemical_formula_sum            'C20 H12 N2 O9.33 Rb2'
_chemical_formula_weight         600.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.769(6)
_cell_angle_beta                 81.148(6)
_cell_angle_gamma                80.127(6)
_cell_formula_units_Z            3
_cell_length_a                   7.5163(4)
_cell_length_b                   12.5560(7)
_cell_length_c                   16.8507(9)
_cell_measurement_reflns_used    8680
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      3.59
_cell_volume                     1542.54(15)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0803
_diffrn_reflns_av_unetI/netI     0.0897
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17859
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.230
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         3.586
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.714
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             883.92
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.63
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0861P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                4244
_reflns_number_total             5538
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0c11545_si_005.cif
_cod_data_source_block           200302_NDI_Rb_2
_cod_original_cell_volume        1542.55(16)
_cod_database_code               4135461