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_1554462
_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         'C92 H81 N2 O4 S4'
_chemical_formula_sum            'C92 H81 N2 O4 S4'
_chemical_formula_weight         1406.82
_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                105.723(6)
_cell_angle_beta                 109.469(6)
_cell_angle_gamma                90.336(6)
_cell_formula_units_Z            2
_cell_length_a                   14.3142(10)
_cell_length_b                   16.7266(12)
_cell_length_c                   18.5616(11)
_cell_measurement_reflns_used    3386
_cell_measurement_temperature    99.98(17)
_cell_measurement_theta_max      71.5170
_cell_measurement_theta_min      2.6720
_cell_volume                     4010.6(5)
_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      99.98(17)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  31.00   0.50    5.00    --    0.00  72.00 -90.00   88
  2  \w    -67.00   9.00   0.50    5.00    --    0.00 -57.00  60.00  152
  3  \w    -88.00  13.00   0.50    5.00    --    0.00 -19.00 150.00  202
  4  \w     51.00  89.00   0.50    5.00    --    0.00  72.00 -90.00   76
  5  \w     -6.00  19.00   0.50    5.00    --    0.00  57.00 -60.00   50
  6  \w     -7.00  43.00   0.50   20.00    --    5.00  72.00  30.00  100
  7  \w   -178.00 -86.00   0.50   20.00    --  -98.80 -19.00  30.00  184
  8  \w   -111.00 -30.00   0.50   20.00    --  -98.80  72.00-150.00  162
  9  \w   -110.00 -30.00   0.50   20.00    --  -98.80  19.00  90.00  160
 10  \w   -113.00 -32.00   0.50   20.00    --  -98.80  72.00 -30.00  162
 11  \w   -107.00 -10.00   0.50   20.00    --  -98.80  72.00-180.00  194
 12  \w   -111.00 -86.00   0.50   20.00    --  -98.80 -19.00-180.00   50
 13  \w   -187.00 -95.00   0.50   20.00    --  -98.80 -19.00  90.00  184
 14  \w   -108.00 -28.00   0.50   20.00    --  -98.80  72.00  30.00  160
 15  \w    -94.00 -58.00   0.50   20.00    --  -98.80  72.00  60.00   72
 16  \w   -110.00 -44.00   0.50   20.00    --  -98.80  72.00 120.00  132
 17  \w   -109.00 -34.00   0.50   20.00    --  -98.80  72.00  90.00  150
 18  \w   -129.00-103.00   0.50   20.00    --  -98.80 -19.00 -30.00   52
 19  \w   -105.00 -73.00   0.50   20.00    --  -98.80  72.00-120.00   64
 20  \w    -44.00 -18.00   0.50   20.00    --  -98.80  72.00-120.00   52
 21  \w    -93.00 -58.00   0.50   20.00    --  -98.80  72.00   0.00   70
 22  \w   -101.00 -76.00   0.50   20.00    --  -98.80  72.00 -90.00   50
 23  \w   -103.00 -48.00   0.50   20.00    --  -98.80  72.00 150.00  110
 24  \w   -187.00-149.00   0.50   20.00    --  -98.80 -19.00-180.00   76
 25  \w   -173.00-144.00   0.50   20.00    --  -98.80 -19.00 -30.00   58
 26  \w   -112.00 -19.00   0.50   20.00    --  -98.80  19.00-150.00  186
 27  \w    -98.00 -10.00   0.50   20.00    --  -98.80  57.00 -60.00  176
 28  \w   -101.00 -26.00   0.50   20.00    --  -98.80  72.00 -55.83  150
;
_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      0.0866694000
_diffrn_orient_matrix_UB_12      -0.0206889000
_diffrn_orient_matrix_UB_13      -0.0313159000
_diffrn_orient_matrix_UB_21      0.0719014000
_diffrn_orient_matrix_UB_22      0.0122764000
_diffrn_orient_matrix_UB_23      0.0859819000
_diffrn_orient_matrix_UB_31      -0.0223490000
_diffrn_orient_matrix_UB_32      -0.0931753000
_diffrn_orient_matrix_UB_33      -0.0092238000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37804
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.638
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74930
_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    1.165
_exptl_crystal_description       needle
_exptl_crystal_F_000             1486
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         13982
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.2041
_refine_ls_R_factor_gt           0.1084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_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          0.3180
_refine_ls_wR_factor_ref         0.3849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5355
_reflns_number_total             13982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qo00934a2.cif
_cod_data_source_block           IDTT_NI_H
_cod_database_code               1554462
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 97.65
_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. Rigid bond restraints
 C02Y, C02W, C02U, C02Z
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C01W(H01A,H01B), C01Z(H01D,H01E), C029(H02A,H02B), C02B(H02D,H02E), C02C(H02F,
 H02G), C02D(H02H,H02I), C02F(H02K,H02L), C02H(H02M,H02N), C02I(H02O,H02P),
 C02J(H02Q,H02R), C02K(H02S,H02T), C02M(H02V,H02W), C02P(H02,HC), C02S(H0AA,HD),
  C02T(H1AA,HE), C02V(H3AA,HF), C02X(H5AA,HG)
4.b Aromatic/amide H refined with riding coordinates:
 N009(H009), N00A(H00A), C00D(H00D), C00F(H00F), C00H(H00H), C00M(H00M),
 C00P(H00P), C00S(H00S), C00Z(H00Z), C010(H010), C012(H012), C013(H013),
 C015(H015), C016(H016), C019(H019), C01C(H01C), C01F(H01F), C01H(H01H),
 C01O(H01O), C01U(H01U), C01X(H01X), C020(H020), C021(H021), C023(H023),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02C),
 C02E(H02J), C02L(H02U), C02U(H2AA), C02W(H4AA), C02Y(H6AA)
4.c Idealised Me refined as rotating group:
 C02N(H02X,H02Y,H), C02O(H02Z,HA,HB), C02Z(H7AA,HH,HI), C030(H03A,H03B,H03C)
;
_shelx_res_checksum              78805
_shelx_hkl_checksum              14583
_shelx_fab_checksum              24659
_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 1.984
_oxdiff_exptl_absorpt_empirical_full_min 0.560