Dopant-free hole transport materials based on alkyl-substituted indacenodithiophene for planar perovskite solar cells
Liu, Xiaoyuan; Rezaee, Ehsan; Shan, Haiquan; Xu, Jiaju; Zhang, Yin; Feng, Yaomiao; Dai, Junfeng; Chen, Zhi-Kuan; Huang, Wei; Xu, Zong-Xiang; Journal of Materials Chemistry C 6 (2018) 4706–; doi:10.1039/C8TC00385H

data_7237281
_publ_section_title
;
 Dopant-free hole transport materials based on alkyl-substituted
 indacenodithiophene for planar perovskite solar cells
;
_journal_issue                   17
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4706
_journal_paper_doi               10.1039/C8TC00385H
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C3.28 H3.84 Cl0.16 N0.08 O0.16 S0.08'
_chemical_formula_weight         55.18
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-17 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                103.656(2)
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                109.745(2)
_cell_formula_units_Z            25
_cell_length_a                   11.8347(7)
_cell_length_b                   11.8480(7)
_cell_length_c                   15.4459(8)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.50
_cell_volume                     1893.20(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0515
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.104
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.261
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             734
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.9170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7147
_reflns_number_total             8737
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc00385h2.cif
_cod_data_source_block           shelx
_cod_database_code               7237281
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40818
_shelx_hkl_checksum              34170