Effect of Molecular Stacking on Exciton Diffusion in Crystalline Organic Semiconductors.
Pinto, Rui M.; Maçôas, Ermelinda M S; Neves, Ana I. S.; Raja, Sebastian; Baleizão, Carlos; Santos, Isabel C.; Alves, Helena; Journal of the American Chemical Society 137 (2015) 7104–7110; doi:10.1021/ja512886h

data_4123767
_publ_section_title
;
 Effect of Molecular Stacking on Exciton Diffusion in Crystalline Organic
 Semiconductors.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7104
_journal_page_last               7110
_journal_paper_doi               10.1021/ja512886h
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C32 H26 N2 O4'
_chemical_formula_weight         502.55
_space_group_IT_number           2
_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                76.020(4)
_cell_angle_beta                 87.317(5)
_cell_angle_gamma                82.441(4)
_cell_formula_units_Z            1
_cell_length_a                   4.6336(5)
_cell_length_b                   8.8667(10)
_cell_length_c                   14.3227(15)
_cell_measurement_temperature    150(2)
_cell_volume                     565.98(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3626
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.9760
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                1020
_reflns_number_total             1975
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja512886h_si_002.cif
_cod_data_source_block           pdi
_cod_depositor_comments
'Adding full bibliography for 4123765--4123767.cif.'
_cod_database_code               4123767