Regulating the Packing of Non-Fullerene Acceptors via Multiple Noncovalent Interactions for Enhancing the Performance of Organic Solar Cells.
Feng, Shiyu; Li, Miao; Tang, Ningning; Wang, Xiaodong; Huang, Hao; Ran, Guangliu; Liu, Yahui; Xie, Zengqi; Zhang, Wenkai; Bo, Zhishan; ACS applied materials & interfaces 12 (2020) 4638–4648; doi:10.1021/acsami.9b18076

data_4517314
_publ_section_title
;
 Regulating the Packing of Non-Fullerene Acceptors via Multiple
 Noncovalent Interactions for Enhancing the Performance of Organic Solar
 Cells.
;
_journal_issue                   4
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              4638
_journal_page_last               4648
_journal_paper_doi               10.1021/acsami.9b18076
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C91.94 H103.54 F0.34 N4 O3.66 S4'
_chemical_formula_sum            'C91.94 H103.54 F0.34 N4 O3.66 S4'
_chemical_formula_weight         1457.86
_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             2019-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.314(3)
_cell_angle_beta                 99.476(3)
_cell_angle_gamma                116.269(4)
_cell_formula_units_Z            1
_cell_length_a                   12.6483(5)
_cell_length_b                   12.9721(6)
_cell_length_c                   14.7724(4)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2160
_cell_measurement_theta_min      3.2520
_cell_volume                     1982.13(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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     22.00  62.00   0.50    0.50    --    0.00  42.00 124.00   80
  2  \w     -8.00  18.00   0.50    0.50    --    0.00  42.00 124.00   52
  3  \w    -34.00  18.00   0.50    2.00    --    5.00 -42.00 -28.00  104
  4  \w    -82.00 -56.00   0.50    2.00    --  -98.80  42.00 124.00   52
  5  \w   -188.00 -89.00   0.50    2.00    --  -98.80 -42.00 -28.00  198
  6  \w    -86.00  12.00   0.50    0.50    --    0.00 -72.00-120.00  196
  7  \w    -14.00  79.00   0.50    0.50    --    0.00  38.00-150.00  186
  8  \w     33.00  59.00   0.50    2.00    --    5.00  57.00 -90.00   52
  9  \w     -8.00  17.00   0.50    2.00    --    5.00  57.00 -90.00   50
 10  \w     18.00  43.00   0.50    2.00    --    5.00  42.00 124.00   50
 11  \w    -73.00 -14.00   0.50    2.00    --  -98.80  19.00 -90.00  118
 12  \w   -103.00 -77.00   0.50    2.00    --  -98.80  19.00 -90.00   52
 13  \w   -113.00 -31.00   0.50    2.00    --  -98.80  72.00 120.00  164
 14  \w   -104.00 -55.00   0.50    2.00    --  -98.80  57.00  30.00   98
 15  \w   -112.00 -33.00   0.50    2.00    --  -98.80  72.00-150.00  158
 16  \w    -46.00 -17.00   0.50    2.00    --  -98.80  57.00  30.00   58
 17  \w   -110.00 -10.00   0.50    2.00    --  -98.80  72.00  60.00  200
 18  \w    -76.00 -12.00   0.50    2.00    --  -98.80  57.00 -90.00  128
 19  \w   -187.00 -86.00   0.50    2.00    --  -98.80 -38.00 -60.00  202
 20  \w   -113.00 -70.00   0.50    2.00    --  -98.80  72.00 -30.00   86
 21  \w    -93.00 -55.00   0.50    2.00    --  -98.80  72.00  90.00   76
 22  \w   -112.00  -9.00   0.50    2.00    --  -98.80  72.00   0.00  206
 23  \w   -185.00-119.00   0.50    2.00    --  -98.80 -19.00-120.00  132
 24  \w   -103.00 -77.00   0.50    2.00    --  -98.80  72.00-180.00   52
 25  \w    -64.00 -10.00   0.50    2.00    --  -98.80  72.00-180.00  108
 26  \w   -109.00 -84.00   0.50    2.00    --  -98.80  72.00 157.65   50
 27  \w    -63.00 -20.00   0.50    2.00    --  -98.80  72.00 157.65   86
 28  \w   -100.00 -19.00   0.50    2.00    --  -98.80  72.00 -90.00  162
;
_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      0.0035263000
_diffrn_orient_matrix_UB_12      0.1241895000
_diffrn_orient_matrix_UB_13      0.0404160000
_diffrn_orient_matrix_UB_21      0.1430499000
_diffrn_orient_matrix_UB_22      0.0687310000
_diffrn_orient_matrix_UB_23      0.0449528000
_diffrn_orient_matrix_UB_31      0.0126297000
_diffrn_orient_matrix_UB_32      0.0192494000
_diffrn_orient_matrix_UB_33      -0.0970691000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18838
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.280
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (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    1.221
_exptl_crystal_description       needle
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6691
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.313
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3060
_refine_ls_wR_factor_ref         0.3341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4579
_reflns_number_total             6691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b18076_si_002.cif
_cod_data_source_block           fo_h
_cod_depositor_comments
'Adding full bibliography for 4517313--4517314.cif.'
_cod_original_cell_volume        1982.14(15)
_cod_database_code               4517314
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.16
_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. Restrained distances
 C00Z-C016 = C016-C012
 1.54 with sigma of 0.01
 C00Y-C3 = C3-C0AA = C0AA-C1AA = C1AA-C2AA
 1.54 with sigma of 0.01
 C00Y-C0AA = C3-C1AA
 2.45 with sigma of 0.01
 C00Y-C2 = C2-C1
 1.54 with sigma of 0.01
 C00Z-C014 = C014-C010 = C010-C7 = C7-C6
 1.54 with sigma of 0.01
 C3-C2
 2.2 with sigma of 0.02
 C8AA-C7AA
 2.45 with sigma of 0.01
 C3AA-C4AA = C4AA-C5AA = C5AA-C8AA = C8AA-C6AA = C6AA-C7AA
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C00Y, C3, C0AA, C1AA, C2AA, C2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C00Y) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C014) \\sim Ueq, Uanis(C010) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C8AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F003) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F003)=1-FVAR(1)
 Sof(O003)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(C7AA)=
 Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00Y(H00Y), C00Z(H00Z)
6.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00V(H00C,H00F), C010(H01A,H01B), C016(H01F,H01G), C7(H7A,
 H7B), C2(H2A,H2B), C3(H3A,H3B), C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C3AA(H3AA,
 H3AB), C4AA(H4AA,H4AB), C5AA(H5AA,H5AB), C6AA(H6AA,H6AB), C8AA(H8AA,H8AB)
6.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00J(H00J), C00K(H00K), C00N(H00N), C00U(H00U),
 C00W(H00W), C00X(H00X), C014(H014)
6.d Idealised Me refined as rotating group:
 C012(H01C,H01D,H01E), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C2AA(H2AA,H2AB,H2AC),
 C7AA(H7AA,H7AB,H7AC)
;
_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 2.163
_oxdiff_exptl_absorpt_empirical_full_min 0.588