The roles of fused-ring organic semiconductor treatment on SnO2 in enhancing perovskite solar cell performance
Ren, Lu; Liang, Lusheng; Zhang, Zhuangzhuang; Zhang, Zilong; Xiong, Qiu; Zhao, Nan; Yu, Yaming; Scopelliti, Rosario; Gao, Peng; RSC Advances 11 (2021) 3792–3800; doi:10.1039/D1RA00090J

data_7242149
_publ_section_title
;
 The roles of fused-ring organic semiconductor treatment on SnO2 in
 enhancing perovskite solar cell performance
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              3792
_journal_page_last               3800
_journal_paper_doi               10.1039/D1RA00090J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C41 H43 Cl0.5 N3 O2 S4'
_chemical_formula_weight         755.75
_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-2018/3
_audit_update_record
;
2020-10-12 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                65.911(3)
_cell_angle_beta                 66.250(2)
_cell_angle_gamma                69.431(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4138(9)
_cell_length_b                   13.9061(11)
_cell_length_c                   14.3368(11)
_cell_measurement_temperature    200(2)
_cell_volume                     2015.6(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            59760
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.787
_diffrn_reflns_theta_max         24.787
_diffrn_reflns_theta_min         1.977
_exptl_absorpt_coefficient_mu    0.307
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             797
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0584
_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^)+(0.0861P)^2^+2.1206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5284
_reflns_number_total             6907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra00090j2.cif
_cod_data_source_block           mo_2_0m_a
_cod_original_formula_sum        'C41 H43 Cl0.50 N3 O2 S4'
_cod_database_code               7242149
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              66747