Singlet Exciton Fission in Polycrystalline Thin Films of a Slip-Stacked Perylenediimide
Samuel W. Eaton; Leah E. Shoer; Steven D. Karlen; Scott M. Dyar; Eric A. Margulies; Brad S. Veldkamp; Charusheela Ramanan; Daniel A. Hartzler; Sergei Savikhin; Tobin J. Marks; Michael R. Wasielewski; Journal of the American Chemical Society 135 (2013) 14701–14712; doi:10.1021/ja4053174

data_4120876
_publ_section_title
;
 Singlet Exciton Fission in Polycrystalline Thin Films of a Slip-Stacked
 Perylenediimide
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14701
_journal_page_last               14712
_journal_paper_doi               10.1021/ja4053174
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C64 H58 N2 O4'
_chemical_formula_sum            'C64 H58 N2 O4'
_chemical_formula_weight         919.12
_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                93.643(11)
_cell_angle_beta                 99.206(11)
_cell_angle_gamma                105.959(8)
_cell_formula_units_Z            2
_cell_length_a                   9.8742(11)
_cell_length_b                   15.5304(17)
_cell_length_c                   16.387(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2369.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1810
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8277
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         4.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       Needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     694
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.1040
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.3114
_reflns_number_gt                1826
_reflns_number_total             4642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4053174_si_002.cif
_cod_data_source_block           cr134m
_cod_original_cell_volume        2369.6(5)
_cod_database_code               4120876