All-polymer solar cells with 19% efficiency via introducing pincer-shaped non-covalent bond interactions
Wang, Jianxiao; Li, Yonghai; Han, Chenyu; Chen, Liangliang; Bi, Fuzhen; Hu, Zunyuan; Yang, Chunming; Bao, Xichang; Chu, Junhao; Energy & Environmental Science 17 (2024) 4216–4227; doi:10.1039/D4EE01117A

data_1571635
_publ_section_title
;
 All-polymer solar cells with 19% efficiency via introducing pincer-shaped
 non-covalent bond interactions
;
_journal_issue                   12
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              4216
_journal_page_last               4227
_journal_paper_doi               10.1039/D4EE01117A
_journal_volume                  17
_journal_year                    2024
_chemical_formula_moiety         '4(C H Cl3), C90 H74 N4 O2 S4'
_chemical_formula_sum            'C94 H78 Cl12 N4 O2 S4'
_chemical_formula_weight         1849.24
_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             2023-09-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-10-08 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                75.6190(10)
_cell_angle_beta                 85.3700(10)
_cell_angle_gamma                82.8160(10)
_cell_formula_units_Z            2
_cell_length_a                   10.70790(10)
_cell_length_b                   19.7519(2)
_cell_length_c                   21.8828(2)
_cell_measurement_reflns_used    37472
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      75.4330
_cell_measurement_theta_min      2.0840
_cell_volume                     4442.08(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_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   -110.00 -26.00   0.50    2.00    --  -47.20 -75.00 -68.00  168
  2  \w    -68.00 -18.00   0.50    2.00    --  -47.20  75.00  58.00  100
  3  \w     27.00 111.00   0.50    2.00    --   47.20  75.00  58.00  168
  4  \w    -18.00   8.00   0.50    2.00    --   47.20 -75.00 -68.00   52
  5  \w     75.00 102.00   0.50    5.00    --  103.25 -75.00 -68.00   54
  6  \w     88.00 175.00   0.50    5.00    --  103.25  75.00  58.00  174
  7  \w   -157.00 -82.00   0.50    5.00    -- -104.50 -75.00 -68.00  150
  8  \w    -68.00 -42.00   0.50    5.00    -- -104.50  75.00  58.00   52
  9  \w    -14.00  19.00   0.50    2.00    --  -47.20  19.00-150.00   66
 10  \w    -21.00   6.00   0.50    2.00    --  -47.20  19.00-180.00   54
 11  \w    -23.00  18.00   0.50    2.00    --  -47.20  19.00   0.00   82
 12  \w    -38.00  21.00   0.50    2.00    --  -47.20  38.00-120.00  118
 13  \w     -3.00  27.00   0.50    2.00    --  -47.20  19.00  60.00   60
 14  \w    -92.00 -13.00   0.50    2.00    --  -47.20 125.00  60.00  158
 15  \w     20.00  59.00   0.50    2.00    --   47.20 -75.00 -68.00   78
 16  \w     98.00 178.00   0.50    5.00    --  103.25  15.00-150.00  160
 17  \w     36.00  86.00   0.50    5.00    --  103.25-125.00 -60.00  100
 18  \w     31.00  56.00   0.50    5.00    --  103.25 -61.00  30.00   50
 19  \w     55.00  93.00   0.50    5.00    --  103.25 -94.00 120.00   76
 20  \w     32.00  57.00   0.50    5.00    --  103.25 -94.00-120.00   50
 21  \w     35.00  86.00   0.50    5.00    --  103.25-125.00 150.00  102
 22  \w     41.00  75.00   0.50    5.00    --  103.25 -61.00  90.00   68
 23  \w     66.00  92.00   0.50    5.00    --  103.25 -94.00-120.00   52
 24  \w     35.00 111.00   0.50    5.00    --  103.25-125.00  90.00  152
 25  \w    -69.00 -36.00   0.50    5.00    -- -104.50 125.00-150.00   66
 26  \w   -131.00 -61.00   0.50    5.00    -- -104.50 153.00-107.50  140
 27  \w    -61.00 -32.00   0.50    5.00    -- -104.50  61.00 120.00   58
 28  \w   -111.00 -35.00   0.50    5.00    -- -104.50 125.00 -90.00  152
 29  \w   -124.00 -74.00   0.50    5.00    -- -104.50 142.00  84.64  100
 30  \w   -174.00 -91.00   0.50    5.00    -- -104.50 -51.00 -15.49  166
 31  \w   -129.00 -90.00   0.50    5.00    -- -104.50 -48.00 143.15   78
 32  \w   -172.00-146.00   0.50    5.00    -- -104.50 -48.00 143.15   52
 33  \w   -126.00 -86.00   0.50    5.00    -- -104.50 -94.00  60.00   80
 34  \w   -173.00-145.00   0.50    5.00    -- -104.50 -94.00  60.00   56
 35  \w   -106.00 -75.00   0.50    5.00    -- -104.50-125.00  90.00   62
 36  \w    -69.00 -36.00   0.50    5.00    -- -104.50 125.00 -30.00   66
 37  \w   -126.00 -73.00   0.50    5.00    -- -104.50 145.00 117.58  106
 38  \w    -57.00 -32.00   0.50    5.00    -- -104.50 145.00 117.58   50
 39  \w   -111.00 -39.00   0.50    5.00    -- -104.50 125.00-180.00  144
 40  \w   -100.00 -53.00   0.50    5.00    -- -104.50  77.00 150.00   94
 41  \w   -111.00 -85.00   0.50    5.00    -- -104.50 125.00 -30.00   52
 42  \w   -111.00 -69.00   0.50    5.00    -- -104.50 125.00   0.00   84
 43  \w   -168.00-128.00   0.50    5.00    -- -104.50-125.00  90.00   80
 44  \w   -174.00 -92.00   0.50    5.00    -- -104.50 -50.00   3.92  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0899515000
_diffrn_orient_matrix_UB_12      -0.0106006000
_diffrn_orient_matrix_UB_13      0.0593812000
_diffrn_orient_matrix_UB_21      -0.0161088000
_diffrn_orient_matrix_UB_22      0.0798634000
_diffrn_orient_matrix_UB_23      -0.0055231000
_diffrn_orient_matrix_UB_31      -0.1128426000
_diffrn_orient_matrix_UB_32      0.0083844000
_diffrn_orient_matrix_UB_33      -0.0417080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62824
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.667
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         17871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0637P)^2^+3.1189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15515
_reflns_number_total             17871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ee01117a2.cif
_cod_data_source_block           tx13582_auto
_cod_depositor_comments          'Adding full bibliography for 1571635.cif.'
_cod_database_code               1571635
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_usercomment     CHNOS
_reflns_odcompleteness_completeness 99.89
_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
2. Rigid bond restraints
 C64, C65
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Others
 Sof(Cl8A)=Sof(Cl9A)=Sof(C92A)=Sof(H92A)=1-FVAR(1)
 Sof(Cl8)=Sof(Cl9)=Sof(C92)=Sof(H92)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C90(H90), C91(H91), C92(H92), C92A(H92A), C93(H93)
4.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,
 H51B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B),
 C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
  C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C82(H82A,H82B), C83(H83A,
 H83B), C94(H94A,H94B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C13(H13), C15(H15), C23(H23), C26(H26),
 C32(H32), C34(H34), C38(H38), C39(H39), C40(H40), C41(H41), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C63(H63), C64(H64), C65(H65), C66(H66),
 C67(H67), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C85(H85), C86(H86),
  C87(H87), C88(H88), C89(H89)
;
_shelx_res_checksum              79838
_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 1.852
_oxdiff_exptl_absorpt_empirical_full_min 0.589