Revealing the effects of molecular packing on the performances of polymer solar cells based on A–D–C–D–A type non-fullerene acceptors
Li, Shuixing; Zhan, Lingling; Zhao, Wenchao; Zhang, Shuhua; Ali, Basharat; Fu, Zhisheng; Lau, Tsz-Ki; Lu, Xinhui; Shi, Minmin; Li, Chang-Zhi; Hou, Jianhui; Chen, Hongzheng; Journal of Materials Chemistry A 6 (2018) 12132–; doi:10.1039/C8TA03753A

data_7237145
_publ_section_title
;
 Revealing the effects of molecular packing on the performances of polymer
 solar cells based on A--D--C--D--A type non-fullerene acceptors
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12132
_journal_paper_doi               10.1039/C8TA03753A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C16 H12 F2 O2 S2'
_chemical_formula_sum            'C16 H12 F2 O2 S2'
_chemical_formula_weight         338.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-12-07
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
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_audit_update_record
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2018-04-23 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.039(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5646(6)
_cell_length_b                   6.9441(8)
_cell_length_c                   18.902(2)
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_cell_measurement_temperature    150
_cell_measurement_theta_max      29.2899
_cell_measurement_theta_min      3.1227
_cell_volume                     723.22(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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_temperature      150
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -43.00   32.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   82.0000  162.0000 75

  2 omega  -89.00   19.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000   30.0000 108

  3 omega  -12.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   38.0000  -30.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0849732000
_diffrn_orient_matrix_UB_12      -0.0762612000
_diffrn_orient_matrix_UB_13      -0.0066228000
_diffrn_orient_matrix_UB_21      -0.0512797000
_diffrn_orient_matrix_UB_22      0.0451494000
_diffrn_orient_matrix_UB_23      -0.0322472000
_diffrn_orient_matrix_UB_31      0.0820705000
_diffrn_orient_matrix_UB_32      -0.0507383000
_diffrn_orient_matrix_UB_33      -0.0187424000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4341
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.129
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       needle
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0454P)^2^+0.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1052
_reflns_number_total             1326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ta03753a2.cif
_cod_data_source_block           171207_fpt_o
_cod_original_cell_volume        723.22(15)
_cod_database_code               7237145
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N O S'
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.871
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_shelx_res_checksum              42163
_shelx_hkl_checksum              45405
_olex2_submission_special_instructions 'No special instructions were received'