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_1554461
_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         'C84 H80 N2 O4 S4'
_chemical_formula_sum            'C84 H80 N2 O4 S4'
_chemical_formula_weight         1309.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 102.064(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5245(6)
_cell_length_b                   24.687(3)
_cell_length_c                   20.6534(9)
_cell_measurement_reflns_used    3336
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      70.6920
_cell_measurement_theta_min      2.8620
_cell_volume                     6743.4(9)
_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(13)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.946
_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    -76.00   4.00   0.50    5.00    --    0.00 -72.00 150.00  160
  2  \w    -30.00  13.00   0.50    5.00    --    0.00 -38.00-180.00   86
  3  \w     37.00  94.00   0.50   20.00    --    5.00  38.00-120.00  114
  4  \w   -140.00 -87.00   0.50   20.00    --  -98.80 -72.00 120.00  106
  5  \w   -110.00  -9.00   0.50   20.00    --  -98.80  57.00-150.00  202
  6  \w   -168.00-141.00   0.50   20.00    --  -98.80 -19.00 -60.00   54
  7  \w   -187.00 -85.00   0.50   20.00    --  -98.80 -72.00  30.00  204
  8  \w   -112.00 -10.00   0.50   20.00    --  -98.80  72.00 -30.00  204
  9  \w   -112.00 -51.00   0.50   20.00    --  -98.80  72.00-120.00  122
 10  \w   -103.00 -73.00   0.50   20.00    --  -98.80  72.00-180.00   60
 11  \w   -186.00 -86.00   0.50   20.00    --  -98.80 -19.00 -90.00  200
 12  \w   -100.00 -67.00   0.50   20.00    --  -98.80  72.00 -90.00   66
 13  \w    -95.00 -44.00   0.50   20.00    --  -98.80  72.00 -60.00  102
 14  \w   -100.00 -73.00   0.50   20.00    --  -98.80  72.00-150.00   54
 15  \w   -188.00-127.00   0.50   20.00    --  -98.80 -57.00-180.00  122
;
_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      0.0027906000
_diffrn_orient_matrix_UB_12      0.0602263000
_diffrn_orient_matrix_UB_13      0.0197979000
_diffrn_orient_matrix_UB_21      0.0093438000
_diffrn_orient_matrix_UB_22      0.0161209000
_diffrn_orient_matrix_UB_23      -0.0705512000
_diffrn_orient_matrix_UB_31      -0.1160600000
_diffrn_orient_matrix_UB_32      0.0027364000
_diffrn_orient_matrix_UB_33      -0.0211808000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.1270
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36523
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.038
_diffrn_reflns_theta_min         2.827
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77030
_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    1.290
_exptl_crystal_description       plate
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.485
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         12960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.2100
_refine_ls_R_factor_gt           0.1447
_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^)+(0.1215P)^2^+101.8057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3854
_refine_ls_wR_factor_ref         0.4192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7049
_reflns_number_total             12960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00934a2.cif
_cod_data_source_block           IDTT_BI_H
_cod_database_code               1554461
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 97.93
_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.a Secondary CH2 refined with riding coordinates:
 C01Y(H01C,H01D), C01Z(H01E,H01F), C020(H02A,H02B), C021(H02C,H02D), C022(H02E,
 H02F), C023(H02G,H02H), C024(H02I,H02J), C025(H02K,H02L), C026(H02M,H02N),
 C029(H02R,H02S), C02A(H02T,H02U), C02B(H02V,H02W), C02C(H02X,H02Y), C02D(H02Z,
 H), C02E(H02,HA), C02F(H0AA,HB), C02H(H2AA,HE), C02K(H5AA,HJ), C02L(H6AA,HK),
 C02M(H7AA,HL)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), C00L(H00L), C00O(H00O), C00Y(H00Y), C010(H010),
 C011(H011), C013(H013), C014(H014), C015(H015), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01L(H01L), C01N(H01N), C01O(H01O), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01X(H01X), C028(H028)
2.c Idealised Me refined as rotating group:
 C027(H02O,H02P,H02Q), C02G(H1AA,HC,HD), C02I(H3AA,HF,HG), C02J(H4AA,HH,HI)
;
_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 1.341
_oxdiff_exptl_absorpt_empirical_full_min 0.644