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_7234506
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 96.678(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6420(2)
_cell_length_b                   46.2015(16)
_cell_length_c                   7.8037(3)
_cell_measurement_reflns_used    4056
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      67.18
_cell_measurement_theta_min      3.83
_cell_volume                     1662.28(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1090
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            33011
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.326
_diffrn_reflns_theta_max         67.326
_diffrn_reflns_theta_min         1.912
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0375P)^2^+0.8545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2441
_reflns_number_total             2971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-11505.cif
_cod_data_source_block           d1581_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7234506
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              93868
_shelx_hkl_checksum              45922