Exciton delocalization drives rapid singlet fission in nanoparticles of acene derivatives.
Pensack, Ryan D.; Tilley, Andrew J.; Parkin, Sean R.; Lee, Tia S.; Payne, Marcia M.; Gao, Dong; Jahnke, Ashlee A.; Oblinsky, Daniel G.; Li, Peng-Fei; Anthony, John E.; Seferos, Dwight S.; Scholes, Gregory D.; Journal of the American Chemical Society 137 (2015) 6790–6803; doi:10.1021/ja512668r

data_4123696
_publ_section_title
;
 Exciton delocalization drives rapid singlet fission in nanoparticles of
 acene derivatives.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6790
_journal_page_last               6803
_journal_paper_doi               10.1021/ja512668r
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C54 H66 F8 Si2'
_chemical_formula_sum            'C54 H66 F8 Si2'
_chemical_formula_weight         923.25
_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                82.407(1)
_cell_angle_beta                 85.752(1)
_cell_angle_gamma                84.643(1)
_cell_formula_units_Z            2
_cell_length_a                   8.2102(2)
_cell_length_b                   14.7226(4)
_cell_length_c                   20.9185(5)
_cell_measurement_reflns_used    9186
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.96
_cell_measurement_theta_min      3.04
_cell_volume                     2490.53(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
; 
SHELX-97 (Sheldrick, 2008) and local procedures 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graded multilayer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31889
_diffrn_reflns_theta_full        68.26
_diffrn_reflns_theta_max         68.26
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs in APEX2 (BrukerAXS, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.0821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                7471
_reflns_number_total             8693
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja512668r_si_004.cif
_cod_data_source_block           x10013
_cod_depositor_comments
'Adding full bibliography for 4123696--4123698.cif.'
_cod_database_code               4123696