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_1557374
_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         '2(C48 H38 N2 O4 S), C H2 Cl2'
_chemical_formula_sum            'C97 H78 Cl2 N4 O8 S2'
_chemical_formula_weight         1562.65
_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             2018-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-24 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                85.956(5)
_cell_angle_beta                 83.941(5)
_cell_angle_gamma                82.064(5)
_cell_formula_units_Z            1
_cell_length_a                   10.5796(14)
_cell_length_b                   13.7266(18)
_cell_length_c                   14.3680(18)
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      32.65
_cell_measurement_theta_min      2.30
_cell_volume                     2051.7(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      170.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35678
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.270
_diffrn_reflns_theta_min         2.301
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1560 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8997.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       needle
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.065
_refine_diff_density_max         2.583
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         15578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1839
_refine_ls_R_factor_gt           0.1059
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7712
_reflns_number_total             15578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00362j2.cif
_cod_data_source_block           181207_dnt1_0m
_cod_depositor_comments
;Adding full bibliography for 1557372--1557374.cif.

 Adding full bibliography for 1557372--1557374.cif.
;
_cod_database_code               1557374
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.907
_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. Others
 Fixed Sof: C49(0.5) H49A(0.5) H49B(0.5) Cl1(0.5) Cl2(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30),
  C32(H32), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43),
 C44(H44), C46(H46), C47(H47)
3.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,
 H48C)
;
_shelx_res_checksum              9045
_olex2_submission_special_instructions 'No special instructions were received'