Enhanced electron mobility in crystalline thionated naphthalene diimides
Lisa M. Kozycz; Chang Guo; Joseph G. Manion; Andrew J. Tilley; Alan J. Lough; Yuning Li; Dwight S. Seferos; Journal of Materials Chemistry C 3 (2015) 11505–11515; doi:10.1039/C5TC02753E

data_7234503
_publ_section_title
;
 Enhanced electron mobility in crystalline thionated naphthalene diimides
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11505
_journal_page_last               11515
_journal_paper_doi               10.1039/C5TC02753E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C38 H54 N2 O2 S2'
_chemical_formula_sum            'C38 H54 N2 O2 S2'
_chemical_formula_weight         634.95
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 85.342(2)
_cell_angle_gamma                74.748(2)
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_cell_length_b                   6.8344(3)
_cell_length_c                   27.9597(12)
_cell_measurement_reflns_used    8611
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      3.17
_cell_volume                     854.02(6)
_computing_cell_refinement       APEX2
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_computing_molecular_graphics    'PLATON (Spek, 2009)'
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_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0562
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_diffrn_reflns_point_group_measured_fraction_full 0.975
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_diffrn_reflns_theta_full        67.522
_diffrn_reflns_theta_max         67.522
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_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.100
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_refine_diff_density_min         -0.265
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+0.5785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_Friedel_fraction_max     .
_reflns_number_gt                2487
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_cod_data_source_file            J-Mater-Chem-C-2015-3-11505.cif
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_cod_database_code               7234503
_shelx_estimated_absorpt_t_min   0.560
_shelx_estimated_absorpt_t_max   0.967
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