Air-stable n-type semiconductor: core-perfluoroalkylated perylene bisimides.
Li, Yan; Tan, Lin; Wang, Zhaohui; Qian, Hualei; Shi, Yubai; Hu, Wenping; Organic letters 10 (2008) 529–532; doi:10.1021/ol703046w

data_1504547
_publ_section_title
;
 Air-stable n-type semiconductor: core-perfluoroalkylated perylene
 bisimides.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              529
_journal_page_last               532
_journal_paper_doi               10.1021/ol703046w
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C40 H10 F32 N2 O4'
_chemical_formula_sum            'C40 H10 F32 N2 O4'
_chemical_formula_weight         1190.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.858(10)
_cell_angle_beta                 76.524(15)
_cell_angle_gamma                84.620(17)
_cell_formula_units_Z            2
_cell_length_a                   10.570(3)
_cell_length_b                   12.885(3)
_cell_length_c                   16.682(4)
_cell_measurement_reflns_used    4525
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.6
_cell_volume                     2031.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0635
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25696
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         9584
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                6145
_reflns_number_total             9584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol703046w-file001.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2031.6(9)
_cod_database_code               1504547