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_1554460
_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         'C44 H42 N O2 S'
_chemical_formula_sum            'C44 H42 N O2 S'
_chemical_formula_weight         648.84
_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                74.911(9)
_cell_angle_beta                 81.895(13)
_cell_angle_gamma                89.178(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1299(11)
_cell_length_b                   14.6780(13)
_cell_length_c                   17.037(2)
_cell_measurement_reflns_used    1118
_cell_measurement_temperature    102(4)
_cell_measurement_theta_max      49.5210
_cell_measurement_theta_min      6.4700
_cell_volume                     1703.8(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      102(4)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.943
_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    -24.00  11.00   0.50    5.00    --    0.00 -19.00-120.00   70
  2  \w    -84.00 -59.00   0.50    5.00    --    0.00 -57.00 150.00   50
  3  \w    -53.00 -26.00   0.50    5.00    --    0.00 -57.00 150.00   54
  4  \w    -69.00   8.00   0.50    5.00    --    0.00 -57.00-150.00  154
  5  \w    -14.00  72.00   0.50    5.00    --    0.00  38.00  90.00  172
  6  \w    -83.00  17.00   0.50   20.00    --    5.00 -19.00  90.00  200
  7  \w   -148.00-116.00   0.50   20.00    --  -98.80 -38.00 -30.00   64
  8  \w   -111.00 -59.00   0.50   20.00    --  -98.80  38.00-120.00  104
  9  \w   -112.00 -87.00   0.50   20.00    --  -98.80  72.00 120.00   50
 10  \w   -112.00 -60.00   0.50   20.00    --  -98.80  72.00-150.00  104
 11  \w    -69.00 -40.00   0.50   20.00    --  -98.80  72.00  30.00   58
 12  \w   -185.00-158.00   0.50   20.00    --  -98.80 -38.00 -30.00   54
 13  \w   -112.00 -13.00   0.50   20.00    --  -98.80  72.00  60.00  198
 14  \w   -100.00 -51.00   0.50   20.00    --  -98.80  72.00   0.00   98
 15  \w   -113.00 -10.00   0.50   20.00    --  -98.80  57.00   0.00  206
 16  \w    -97.00 -47.00   0.50   20.00    --  -98.80  72.00-120.00  100
 17  \w   -110.00 -59.00   0.50   20.00    --  -98.80  57.00-120.00  102
 18  \w   -112.00 -60.00   0.50   20.00    --  -98.80  72.00 -60.00  104
 19  \w   -100.00 -71.00   0.50   20.00    --  -98.80  72.00 150.00   58
 20  \w   -184.00 -98.00   0.50   20.00    --  -98.80 -72.00 -30.00  172
 21  \w   -186.00 -87.00   0.50   20.00    --  -98.80 -19.00-150.00  198
 22  \w   -112.00 -87.00   0.50   20.00    --  -98.80  72.00 -30.00   50
 23  \w   -187.00 -85.00   0.50   20.00    --  -98.80 -57.00 -90.00  204
 24  \w    -77.00 -11.00   0.50   20.00    --  -98.80  72.00 120.00  132
 25  \w    -34.00  -9.00   0.50   20.00    --  -98.80  19.00 -60.00   50
 26  \w    -96.00 -69.00   0.50   20.00    --  -98.80  72.00  90.00   54
 27  \w   -113.00 -48.00   0.50   20.00    --  -98.80  19.00 -60.00  130
;
_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      0.0741098000
_diffrn_orient_matrix_UB_12      0.0346538000
_diffrn_orient_matrix_UB_13      -0.0924193000
_diffrn_orient_matrix_UB_21      -0.1081085000
_diffrn_orient_matrix_UB_22      -0.0820657000
_diffrn_orient_matrix_UB_23      -0.0158752000
_diffrn_orient_matrix_UB_31      -0.1745834000
_diffrn_orient_matrix_UB_32      0.0623498000
_diffrn_orient_matrix_UB_33      -0.0125819000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1882
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16317
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.029
_diffrn_reflns_theta_min         2.714
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85184
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       plate
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.2244
_refine_ls_R_factor_gt           0.0946
_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^)+(0.1264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2156
_refine_ls_wR_factor_ref         0.2882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2472
_reflns_number_total             6524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00934a2.cif
_cod_data_source_block           IDT_NI_H
_cod_original_cell_volume        1703.9(4)
_cod_database_code               1554460
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 98.07
_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:
 C00T(H00A,H00B), C00V(H00C,H00D), C00W(H00F,H00I), C011(H01A,H01B), C012(H01C,
 H01D), C016(H01H,H01I), C017(H01J,H01K), C018(H01L,H01M), C019(H01N,H01O),
 C01B(H01Q,H01R)
2.b Aromatic/amide H refined with riding coordinates:
 N004(H004), C007(H007), C00E(H00E), C00G(H00G), C00H(H00H), C00K(H00K),
 C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C013(H013), C01A(H01P)
2.c Idealised Me refined as rotating group:
 C015(H01E,H01F,H01G), C01C(H01S,H01T,H01U)
;
_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 1.711
_oxdiff_exptl_absorpt_empirical_full_min 0.608