Ultrafast and Long-Range Exciton Migration through Anisotropic Coulombic Coupling in the Textured Films of Fused-Ring Electron Acceptors.
Zhou, Jiadong; Wen, Xinbo; Tang, Ningning; Zhou, Xuehong; Wang, Cong; Zheng, Nan; Liu, Linlin; Xie, Zengqi; The journal of physical chemistry letters 11 (2020) 7908–7913; doi:10.1021/acs.jpclett.0c02569

data_8000450
_publ_section_title
;
 Ultrafast and Long-Range Exciton Migration through Anisotropic Coulombic
 Coupling in the Textured Films of Fused-Ring Electron Acceptors.
;
_journal_issue                   18
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              7908
_journal_page_last               7913
_journal_paper_doi               10.1021/acs.jpclett.0c02569
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '2(C47 H41 N2 O S2)'
_chemical_formula_sum            'C94 H82 N4 O2 S4'
_chemical_formula_weight         1427.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                64.976(4)
_cell_angle_beta                 73.853(3)
_cell_angle_gamma                84.654(3)
_cell_formula_units_Z            2
_cell_length_a                   15.7472(4)
_cell_length_b                   16.9033(7)
_cell_length_c                   18.0345(7)
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0810
_cell_measurement_theta_min      2.9210
_cell_volume                     4176.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -47.00  12.00   0.50    2.50    --    0.00 -72.00  90.00  118
  2  \w    -88.00  12.00   0.50    2.50    --    0.00 -72.00-150.00  200
  3  \w    -41.00 -15.00   0.50    2.50    --    0.00 -19.00 150.00   52
  4  \w    -87.00 -29.00   0.50    2.50    --    0.00 -57.00 120.00  116
  5  \w    -14.00  67.00   0.50    2.50    --    0.00  57.00-150.00  162
  6  \w    -87.00  -8.00   0.50    2.50    --    0.00 -57.00 -30.00  158
  7  \w   -101.00 -50.00   0.50   10.00    --  -98.80  72.00 150.00  102
  8  \w    -63.00 -36.00   0.50   10.00    --  -98.80  72.00 -30.00   54
  9  \w   -111.00 -56.00   0.50   10.00    --  -98.80  72.00  60.00  110
 10  \w   -112.00 -21.00   0.50   10.00    --  -98.80  72.00 120.00  182
 11  \w   -112.00 -10.00   0.50   10.00    --  -98.80  72.00  30.00  204
 12  \w   -112.00 -27.00   0.50   10.00    --  -98.80  72.00 -60.00  170
 13  \w    -99.00 -56.00   0.50   10.00    --  -98.80  72.00  90.00   86
 14  \w    -84.00 -12.00   0.50   10.00    --  -98.80  19.00  30.00  144
 15  \w   -100.00 -67.00   0.50   10.00    --  -98.80  72.00 -30.00   66
 16  \w    -91.00 -43.00   0.50   10.00    --  -98.80  72.00 -90.00   96
 17  \w   -113.00 -11.00   0.50   10.00    --  -98.80  19.00-180.00  204
 18  \w   -112.00 -25.00   0.50   10.00    --  -98.80  72.00-180.00  174
 19  \w   -111.00 -45.00   0.50   10.00    --  -98.80  72.00   0.00  132
 20  \w   -111.00 -17.00   0.50   10.00    --  -98.80  19.00 -60.00  188
 21  \w   -106.00 -45.00   0.50   10.00    --  -98.80  72.00-120.00  122
 22  \w   -184.00-133.00   0.50   10.00    --  -98.80 -19.00-120.00  102
 23  \w    -88.00 -59.00   0.50   10.00    --  -98.80  72.00-150.00   58
 24  \w   -179.00 -41.00   0.50   10.00    --  -98.80   0.00 -90.00  276
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0054821000
_diffrn_orient_matrix_UB_12      0.0693895000
_diffrn_orient_matrix_UB_13      0.0353649000
_diffrn_orient_matrix_UB_21      -0.0207013000
_diffrn_orient_matrix_UB_22      -0.0723894000
_diffrn_orient_matrix_UB_23      0.0909625000
_diffrn_orient_matrix_UB_31      0.0996134000
_diffrn_orient_matrix_UB_32      -0.0083325000
_diffrn_orient_matrix_UB_33      -0.0056046000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42195
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         2.804
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_description       needle
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         14649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.7023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9504
_reflns_number_total             14649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz0c02569_si_002.cif
_cod_data_source_block           itic
_cod_depositor_comments          'Adding full bibliography for 8000450.cif.'
_cod_database_code               8000450
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C02F(H02F,H02G), C02G(H02H,H02I), C02H(H02Z,H), C02I(H02,HA), C02J(H02J,H02K),
  C02K(H02L,H02M), C02L(H02N,H02O), C02M(H02P,H02Q), C02N(H0AA,HB), C02P(H02U,
 H02V), C02Q(H1AA,HC), C02R(H2AA,HD), C02T(H3AA,HE), C02U(H4AA,HF), C02V(H02W,
 H02X), C02W(H5AA,HG), C02X(H6AA,HH), C02Z(H02Y,HI), C030(H03F,H03G), C032(H03A,
 H03B)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U),
 C00X(H00X), C011(H011), C012(H012), C014(H014), C018(H018), C01A(H01A),
 C01J(H01J), C01N(H01N), C01P(H01P), C01T(H01T), C01V(H01V), C01X(H01X),
 C01Z(H01Z), C020(H020), C024(H024), C025(H025), C026(H026), C027(H027),
 C029(H029), C02A(H02A), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E)
2.c Idealised Me refined as rotating group:
 C02O(H02R,H02S,H02T), C031(H03H,H03I,H03J), C033(H03K,H03L,H03M), C034(H03C,
 H03D,H03E)
;
_shelx_res_checksum              82101
_shelx_hkl_checksum              7700
_shelx_fab_checksum              10442
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.864
_oxdiff_exptl_absorpt_empirical_full_min 0.592