Singlet fission in self-assembled PDI nanocrystals.
Schierl, Christoph; Niazov-Elkan, Angelica; Shimon, Linda J. W.; Feldman, Yishay; Rybtchinski, Boris; Guldi, Dirk M.; Nanoscale 10 (2018) 20147–20154; doi:10.1039/c8nr04155e

data_1549962
_publ_section_title
;
 Singlet fission in self-assembled PDI nanocrystals.
;
_journal_issue                   43
_journal_name_full               Nanoscale
_journal_page_first              20147
_journal_page_last               20154
_journal_paper_doi               10.1039/c8nr04155e
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C34 H24 N4 O8'
_chemical_formula_sum            'C34 H24 N4 O8'
_chemical_formula_weight         616.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 101.7370(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7983(2)
_cell_length_b                   10.67570(10)
_cell_length_c                   12.30660(10)
_cell_measurement_reflns_used    21533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.5640
_cell_measurement_theta_min      4.5360
_cell_volume                     3189.92(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type
'Rigaku XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30078
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.016
_diffrn_reflns_theta_min         4.524
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.053
_platon_squeeze_details
;
;
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.9(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1672P)^2^+2.5136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2421
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                5251
_reflns_number_total             5478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nr04155e2.cif
_cod_data_source_block           rb51num-sr
_cod_depositor_comments          'Adding full bibliography for 1549962.cif.'
_cod_database_code               1549962
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.895
_shelx_estimated_absorpt_t_max   0.960
_oxdiff_exptl_absorpt_empirical_full_min 0.741
_oxdiff_exptl_absorpt_empirical_full_max 1.364
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              92682
_shelx_hkl_checksum              10450