Charge Transport Properties of Perylene–TCNQ Crystals: The Effect of Stoichiometry
Vermeulen, D.; Zhu, L. Y.; Goetz, K. P.; Hu, Peng; Jiang, Hui; Day, C. S.; Jurchescu, O. D.; Coropceanu, V.; Kloc, C.; McNeil, L. E.; The Journal of Physical Chemistry C 118 (2014) 24688–; doi:10.1021/jp508520x

data_1517995
_publ_section_title
;
 Charge Transport Properties of Perylene--TCNQ Crystals: The Effect of
 Stoichiometry
;
_journal_issue                   42
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              24688
_journal_paper_doi               10.1021/jp508520x
_journal_volume                  118
_journal_year                    2014
_chemical_formula_sum            'C52 H28 N4'
_chemical_formula_weight         708.8
_chemical_name_common            'Perylene2- TCNQ'
_chemical_name_systematic
; 
TCNQ (perylene)1-perylene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.81(4)
_cell_angle_beta                 102.91(3)
_cell_angle_gamma                101.32(1)
_cell_formula_units_Z            1
_cell_length_a                   7.1812
_cell_length_b                   11.080(5)
_cell_length_c                   11.904(4)
_cell_measurement_reflns_used    6340
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.84
_cell_volume                     864.8(5)
_computing_publication_material  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Single crystal XRD'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6340
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.84
_diffrn_standards_interval_time  60
_exptl_absorpt_coefficient_mu    0.08
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9083
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.3606
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.21
_refine_ls_goodness_of_fit_ref   1.98
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.0070
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1163
_reflns_number_gt                1856
_reflns_number_total             3133
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            jp508520x_si_002.cif
_cod_data_source_block           (I)
_cod_depositor_comments          'Adding full bibliography for 1517995.cif.'
_cod_original_cell_volume        864.8(6)
_cod_database_code               1517995