Rational molecular design of multifunctional self-assembled monolayers for efficient hole selection and buried interface passivation in inverted perovskite solar cells.
Jiang, Wenlin; Liu, Ming; Li, Yanxun; Lin, Francis R.; Jen, Alex K.-Y.; Chemical science 15 (2024) 2778–2785; doi:10.1039/d3sc05485c

data_1570803
_publ_section_title
;
 Rational molecular design of multifunctional self-assembled monolayers
 for efficient hole selection and buried interface passivation in inverted
 perovskite solar cells.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2778
_journal_page_last               2785
_journal_paper_doi               10.1039/d3sc05485c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C18 H11 N S'
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_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-09-27 deposited with the CCDC.	2024-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7172(3)
_cell_length_b                   5.28910(10)
_cell_length_c                   31.0413(7)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      74.61
_cell_measurement_theta_min      5.81
_cell_volume                     2580.46(9)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            21616
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.606
_diffrn_reflns_theta_min         2.847
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1724 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4942
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0854P)^2^+0.5811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1458
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.881
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                4399
_reflns_number_total             4942
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc05485c2.cif
_cod_data_source_block           6_a
_cod_depositor_comments
'Adding full bibliography for 1570802--1570803.cif.'
_cod_database_code               1570803
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              16427