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_4123765
_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_moiety         'C44 H34 N2 O6'
_chemical_formula_sum            'C44 H34 N2 O6'
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_cell_angle_beta                 86.923(4)
_cell_angle_gamma                89.175(4)
_cell_formula_units_Z            1
_cell_length_a                   4.7459(5)
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_cell_length_c                   13.5624(15)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.49
_cell_volume                     796.77(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       5
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.60
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.207
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2765
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_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0708P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                1593
_reflns_number_total             2765
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja512886h_si_003.cif
_cod_data_source_block           pho2
_cod_depositor_comments
'Adding full bibliography for 4123765--4123767.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4123765