The anti-correlation effect of alkyl chain size on the photovoltaic performance of centrally extended non-fullerene acceptors.
Duan, Tainan; Wang, Jia; Zuo, Xiaochan; Bi, Xingqi; Zhong, Cheng; Li, Yulu; Long, Yuhong; Tu, Kaihuai; Zhang, Weichao; Yang, Ke; Zhou, Huiqiong; Wan, Xiangjian; Zhao, Yan; Kan, Bin; Chen, Yongsheng; Materials horizons 11 (2024) 4413–4423; doi:10.1039/d4mh00699b

data_1571933
_publ_section_title
;
 The anti-correlation effect of alkyl chain size on the photovoltaic
 performance of centrally extended non-fullerene acceptors.
;
_journal_issue                   18
_journal_name_full               'Materials horizons'
_journal_page_first              4413
_journal_page_last               4423
_journal_paper_doi               10.1039/d4mh00699b
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C106 H122 F4 N12 O2 S6'
_chemical_formula_sum            'C106 H122 F4 N12 O2 S6'
_chemical_formula_weight         1864.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-10-09 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.794(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.733(2)
_cell_length_b                   25.060(2)
_cell_length_c                   20.5893(16)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.50
_cell_measurement_theta_min      3.07
_cell_volume                     12642.2(17)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2022.08-RC130 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       '\w and \f shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.221
_diffrn_reflns_theta_min         3.138
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1502 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.5191.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_description       block
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         11642
_refine_ls_number_restraints     470
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2404
_refine_ls_R_factor_gt           0.1854
_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^)+(0.1000P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4187
_refine_ls_wR_factor_ref         0.4500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4985
_reflns_number_total             11642
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh00699b2.cif
_cod_data_source_block           230929lu_lgpz261156_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1571933--1571934.cif.
;
_cod_original_cell_volume        12642.1(18)
_cod_database_code               1571933
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.914
_shelx_estimated_absorpt_t_min   0.890
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27-C26 = C25-C26 = C25-C24 = C24-C17 = C18-C17 = C19-C18 = C20-C19 = C20-C21
 = C22-C21 = C22-C23
 1.5 with sigma of 0.01
 C45-C44
 1.5 with sigma of 0.01
 C50-C51 = C51-C52 = C53-C52
 1.5 with sigma of 0.01
 C26-C53_$1
 -3 with sigma of 0.02
 C39-C40 = C41-C40 = C42-C41 = C43-C42 = C44-C43
 1.5 with sigma of 0.01
 C39-C46
 1.5 with sigma of 0.01
 C46-C47 = C48-C47
 1.5 with sigma of 0.01
 C49-C48 = C49-C50
 1.5 with sigma of 0.01
 C39-C38
 1.5 with sigma of 0.01
 N4-C38
 1.5 with sigma of 0.01
 C45-C43
 2.5 with sigma of 0.01
 C51-C53
 2.5 with sigma of 0.01
 C21-C23
 2.5 with sigma of 0.01
 C20-C22
 2.5 with sigma of 0.01
 C18-C20
 2.5 with sigma of 0.01
 C25-C27
 2.5 with sigma of 0.01
 C17-C19
 2.5 with sigma of 0.01
 C26-C24
 2.5 with sigma of 0.01
 C19-C21
 2.5 with sigma of 0.01
 C25-C17
 2.5 with sigma of 0.01
 C24-C18
 2.5 with sigma of 0.01
 C39-C47
 2.5 with sigma of 0.01
 C47-C49
 2.5 with sigma of 0.01
 C48-C50
 2.5 with sigma of 0.01
 C46-C48
 2.5 with sigma of 0.01
 C50-C52
 2.5 with sigma of 0.01
 C49-C51
 2.5 with sigma of 0.01
 C44-C42
 2.5 with sigma of 0.01
 C43-C41
 2.5 with sigma of 0.01
 C41-C39
 2.5 with sigma of 0.01
 C42-C40
 2.5 with sigma of 0.01
 C46-C40
 2.5 with sigma of 0.01
 C39-N4
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C24 \\sim C25: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4.a Riding coordinates:
 C38(H38A,H38B), C26(H26A,H26B), C22(H22A,H22B), C23(H23A,H23B,H23C), C46(H46A,
 H46B), C47(H47A,H47B), C50(H50A,H50B), C45(H45A,H45B,H45C), C52(H52A,H52B),
 C53(H53A,H53B,H53C), C51(H51A,H51B)
4.b Ternary CH refined with riding coordinates:
 C17(H17), C39(H39)
4.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B), C24(H24A,H24B), C19(H19A,H19B), C40(H40A,
 H40B), C21(H21A,H21B), C20(H20A,H20B), C25(H25A,H25B), C43(H43A,H43B),
 C41(H41A,H41B), C42(H42A,H42B), C44(H44A,H44B), C48(H48A,H48B), C49(H49A,H49B)
4.d Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C2(H2)
4.e Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              69785
_shelx_hkl_checksum              68513
_shelx_fab_checksum              88
_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU