High Exciton Diffusion Coefficients in Fused Ring Electron Acceptor Films.
Chandrabose, Sreelakshmi; Chen, Kai; Barker, Alex J.; Sutton, Joshua J.; Prasad, Shyamal K. K.; Zhu, Jingshuai; Zhou, Jiadong; Gordon, Keith C.; Xie, Zengqi; Zhan, Xiaowei; Hodgkiss, Justin M.; Journal of the American Chemical Society 141 (2019) 6922–6929; doi:10.1021/jacs.8b12982

data_4128116
_publ_section_title
;
 High Exciton Diffusion Coefficients in Fused Ring Electron Acceptor
 Films.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6922
_journal_page_last               6929
_journal_paper_doi               10.1021/jacs.8b12982
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C66 H66 N4 O2 S2'
_chemical_formula_sum            'C66 H66 N4 O2 S2'
_chemical_formula_weight         1011.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                107.7160(10)
_cell_angle_beta                 94.0560(10)
_cell_angle_gamma                107.8200(10)
_cell_formula_units_Z            3
_cell_length_a                   11.7944(2)
_cell_length_b                   17.3479(3)
_cell_length_c                   25.4626(3)
_cell_measurement_reflns_used    25839
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      73.3790
_cell_measurement_theta_min      2.8720
_cell_volume                     4646.92(13)
_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      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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    -67.00 -34.00   0.50    0.50    --    0.00 -72.00-150.00   66
  2  \w    -14.00  89.00   0.50    0.50    --    0.00  72.00-180.00  206
  3  \w    -88.00   7.00   0.50    0.50    --    0.00 -38.00  90.00  190
  4  \w    -14.00  87.00   0.50    0.50    --    0.00  57.00  30.00  202
  5  \w      2.00  30.00   0.50    0.50    --    5.00  38.00 -30.00   56
  6  \w   -110.00 -83.00   0.50    0.50    --  -98.80  72.00 120.00   54
  7  \w    -69.00 -33.00   0.50    0.50    --  -98.80  72.00 -90.00   72
  8  \w   -113.00 -10.00   0.50    0.50    --  -98.80  38.00 -60.00  206
  9  \w    -94.00 -65.00   0.50    0.50    --  -98.80  72.00-150.00   58
 10  \w   -134.00 -85.00   0.50    0.50    --  -98.80 -19.00-180.00   98
 11  \w   -173.00 -86.00   0.50    0.50    --  -98.80 -19.00 -90.00  174
 12  \w   -113.00 -11.00   0.50    0.50    --  -98.80  72.00 -30.00  204
 13  \w   -110.00 -79.00   0.50    0.50    --  -98.80  72.00-180.00   62
 14  \w    -60.00 -26.00   0.50    0.50    --  -98.80  72.00-180.00   68
 15  \w   -111.00 -74.00   0.50    0.50    --  -98.80  72.00 -90.00   74
 16  \w   -105.00 -59.00   0.50    0.50    --  -98.80  72.00-120.00   92
 17  \w   -111.00 -23.00   0.50    0.50    --  -98.80  72.00 150.00  176
 18  \w   -187.00 -86.00   0.50    0.50    --  -98.80 -19.00  30.00  202
 19  \w   -112.00 -10.00   0.50    0.50    --  -98.80  72.00  60.00  204
 20  \w   -101.00 -62.00   0.50    0.50    --  -98.80  72.00  90.00   78
 21  \w    -77.00 -39.00   0.50    0.50    --  -98.80  72.00 120.00   76
 22  \w    -93.00 -49.00   0.50    0.50    --  -98.80  72.00   0.00   88
 23  \w   -113.00 -41.00   0.50    0.50    --  -98.80  72.00 -60.00  144
 24  \w   -188.00 -86.00   0.50    0.50    --  -98.80 -19.00 -30.00  204
 25  \w   -112.00 -10.00   0.50    0.50    --  -98.80  38.00-180.00  204
 26  \w   -111.00 -31.00   0.50    0.50    --  -98.80  72.00  34.74  160
;
_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      0.0850852000
_diffrn_orient_matrix_UB_12      -0.0278690000
_diffrn_orient_matrix_UB_13      -0.0390142000
_diffrn_orient_matrix_UB_21      -0.1016503000
_diffrn_orient_matrix_UB_22      -0.0319269000
_diffrn_orient_matrix_UB_23      -0.0511357000
_diffrn_orient_matrix_UB_31      0.0434392000
_diffrn_orient_matrix_UB_32      0.0898160000
_diffrn_orient_matrix_UB_33      -0.0057742000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49882
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.815
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81226
_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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_description       block
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         16246
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0680P)^2^+2.1542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14004
_reflns_number_total             16246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b12982_si_002.cif
_cod_data_source_block           idic
_cod_database_code               4128116
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 98.06
_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. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C03A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01D(H01C,H01D), C01P(H01E,H01G), C01R(H01H,H01I), C01S(H01J,
 H01K), C01U(H01L,H01M), C01Y(H01Q,H01R), C021(H02A,H02B), C022(H02C,H02D),
 C026(H1AA,H), C028(H02E,H02F), C02A(H2AA,HA), C02D(H02H,H02I), C02G(H02L,H02M),
  C02H(H02N,H02O), C02J(H3AA,HB), C02L(H5AA,HC), C02P(H02R,H02S), C02Q(H02T,
 H02U), C02S(H02Y,HD), C02T(H02Z,HE), C02U(H7AA,HF), C02W(H9AA,HI), C02Z(H0AA,
 HL), C030(H03A,H03B), C032(H03J,H03K), C034(H03F,H03G), C03A(H03H,H03I),
 C3(H3A,H3B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00P(H00P), C00V(H00V), C00W(H00W), C019(H019),
 C01C(H01N), C01F(H01F), C01M(H01P), C01O(H01O), C01X(H01X), C024(H024),
 C027(H027), C029(H029), C02B(H02G), C02E(H02J), C02F(H02K), C02I(H02P),
 C02K(H4AA), C02N(H6AA), C02O(H02Q)
3.c Idealised Me refined as rotating group:
 C02R(H02V,H02W,H02X), C02V(H8AA,HG,HH), C02Y(H02,HJ,HK), C031(H03C,H03D,H03E),
  C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              42436
_shelx_hkl_checksum              41976
_shelx_fab_checksum              24549
_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 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.535