D–π–D molecular semiconductors for perovskite solar cells: the superior role of helical versus planar π-linkers
Xu, Niansheng; Zheng, Aibin; Wei, Yuefang; Yuan, Yi; Zhang, Jing; Lei, Ming; Wang, Peng; Chemical Science 11 (2020) 3418–3426; doi:10.1039/D0SC00362J

data_1557372
_publ_section_title
;
 D--\p--D molecular semiconductors for perovskite solar cells: the
 superior role of helical versus planar \p-linkers
;
_journal_issue                   13
_journal_name_full               'Chemical Science'
_journal_page_first              3418
_journal_page_last               3426
_journal_paper_doi               10.1039/D0SC00362J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C20 H12 S'
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_space_group_name_Hall           '-P 2n 2ab'
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_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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2018-10-15 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
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_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)
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_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)
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_diffrn_measurement_details
;
  1 omega  -72.00   15.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000 -120.0000 87

  2 omega  -33.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000   60.0000 96

  3 omega  -22.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000 -180.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
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_diffrn_orient_matrix_UB_33      0.0702709000
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_diffrn_source                   'Enhance (Mo) X-ray Source'
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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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0568
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.4995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1036
_reflns_number_total             1219
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
;Adding full bibliography for 1557372--1557374.cif.

 Adding full bibliography for 1557372--1557374.cif.
;
_cod_database_code               1557372
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c h s'
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_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_res_checksum              499
_olex2_submission_special_instructions 'No special instructions were received'