Construction of J-type aggregates as multi-functional interlayers for nonfullerene polymer solar cells
Wu, Minming; Zhou, Jiadong; Luo, Yinqi; Zheng, Nan; Wang, Cong; Liu, Linlin; Xie, Zengqi; Ma, Yuguang; Organic Chemistry Frontiers 5 (2018) 3324–; doi:10.1039/C8QO00934A

data_1554459
_publ_section_title
;
 Construction of J-type aggregates as multi-functional interlayers for
 nonfullerene polymer solar cells
;
_journal_issue                   22
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              3324
_journal_paper_doi               10.1039/C8QO00934A
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C40 H40 N O2 S'
_chemical_formula_sum            'C40 H40 N O2 S'
_chemical_formula_weight         598.79
_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             2018-08-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-08-27 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                102.889(12)
_cell_angle_beta                 95.068(9)
_cell_angle_gamma                108.260(11)
_cell_formula_units_Z            2
_cell_length_a                   8.8009(8)
_cell_length_b                   12.3786(18)
_cell_length_c                   16.3465(19)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      72.0820
_cell_measurement_theta_min      3.8650
_cell_volume                     1624.3(4)
_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      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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    -13.00  72.00   0.50    5.00    --    0.00  19.00  30.00  170
  2  \w    -58.00 -26.00   0.50    5.00    --    0.00 -38.00 120.00   64
  3  \w    -12.00  81.00   0.50    5.00    --    0.00  72.00  90.00  186
  4  \w    -53.00  13.00   0.50    5.00    --    0.00 -57.00-120.00  132
  5  \w      5.00  34.00   0.50   20.00    --    5.00  72.00  30.00   58
  6  \w    -88.00  -9.00   0.50   20.00    --  -98.80  19.00-150.00  158
  7  \w    -55.00 -10.00   0.50   20.00    --  -98.80  57.00 -30.00   90
  8  \w    -92.00 -61.00   0.50   20.00    --  -98.80  72.00 150.00   62
  9  \w   -187.00 -85.00   0.50   20.00    --  -98.80 -19.00-120.00  204
 10  \w   -113.00 -45.00   0.50   20.00    --  -98.80  72.00-120.00  136
 11  \w   -139.00 -99.00   0.50   20.00    --  -98.80 -19.00-180.00   80
 12  \w   -104.00 -22.00   0.50   20.00    --  -98.80  72.00  90.00  164
 13  \w   -102.00 -46.00   0.50   20.00    --  -98.80  72.00 -30.00  112
 14  \w   -109.00 -46.00   0.50   20.00    --  -98.80  72.00-150.00  126
 15  \w   -113.00 -59.00   0.50   20.00    --  -98.80  57.00 -30.00  108
 16  \w    -84.00 -55.00   0.50   20.00    --  -98.80  72.00-180.00   58
 17  \w   -185.00 -90.00   0.50   20.00    --  -98.80 -19.00 -60.00  190
 18  \w   -106.00 -37.00   0.50   20.00    --  -98.80  72.00  30.00  138
 19  \w   -113.00 -32.00   0.50   20.00    --  -98.80  57.00  90.00  162
 20  \w   -111.00 -81.00   0.50   20.00    --  -98.80  72.00 -60.00   60
 21  \w    -47.00 -22.00   0.50   20.00    --  -98.80  72.00 150.00   50
 22  \w   -183.00-158.00   0.50   20.00    --  -98.80 -19.00-180.00   50
 23  \w   -128.00 -93.00   0.50   20.00    --  -98.80 -19.00-150.00   70
 24  \w    -95.00 -60.00   0.50   20.00    --  -98.80  72.00 120.00   70
 25  \w   -186.00-153.00   0.50   20.00    --  -98.80 -19.00-150.00   66
;
_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      -0.0549946000
_diffrn_orient_matrix_UB_12      -0.0300014000
_diffrn_orient_matrix_UB_13      0.0815891000
_diffrn_orient_matrix_UB_21      -0.0256824000
_diffrn_orient_matrix_UB_22      -0.1308916000
_diffrn_orient_matrix_UB_23      -0.0397311000
_diffrn_orient_matrix_UB_31      0.1769634000
_diffrn_orient_matrix_UB_32      0.0209591000
_diffrn_orient_matrix_UB_33      0.0373227000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13263
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.037
_diffrn_reflns_theta_max         67.037
_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    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83139
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       needle
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.1048
_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          0.2799
_refine_ls_wR_factor_ref         0.3361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2934
_reflns_number_total             5646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00934a2.cif
_cod_data_source_block           IDT_BI_H
_cod_database_code               1554459
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 97.25
_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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C00W
 1.54 with sigma of 0.01
 C00Z-C2
 1.54 with sigma of 0.01
 C00J-C00Z
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C017) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C00C(H00A,H00B), C00J(H00C,H00F), C00N(H00G,H00J), C00T(H00K,H00M), C00W(H00N,
 H00R), C00X(H00S,H00T), C00Y(H00U,H00W), C00Z(H00X,H00Y), C016(H01D,H01E),
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C006(H006), C007(H007), C00D(H00D), C00E(H00E), C00H(H00H),
 C00I(H00I), C00L(H00L), C00O(H00O), C00P(H00P), C00Q(H00Q), C00V(H00V),
 C010(H010), C013(H013)
4.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C017(H01F,H01G,H01H)
;
_shelx_res_checksum              32505
_shelx_hkl_checksum              12113
_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.637