Single-isomer bis(pyrrolidino)fullerenes as electron-transporting materials for tin halide perovskite solar cells.
Nakamura, Tomoya; Nagai, Takabumi; Miyake, Yuki; Yamada, Takumi; Miura, Makoto; Yoshida, Hiroyuki; Kanemitsu, Yoshihiko; Truong, Minh Anh; Murdey, Richard; Wakamiya, Atsushi; Chemical science 16 (2025) 2265–2272; doi:10.1039/d4sc07031c

data_1573542
_publ_section_title
;
 Single-isomer bis(pyrrolidino)fullerenes as electron-transporting
 materials for tin halide perovskite solar cells.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              2265
_journal_page_last               2272
_journal_paper_doi               10.1039/d4sc07031c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C86 H44 N2'
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.501(3)
_cell_angle_gamma                90
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_cell_length_b                   21.9763(6)
_cell_length_c                   28.7119(12)
_cell_measurement_reflns_used    6293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3370
_cell_measurement_theta_min      2.3140
_cell_volume                     9965.0(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction XtaLAB Synergy-R'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.183
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       rod
_exptl_crystal_F_000             4592
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_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.470
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.136
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+36.2747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2079
_refine_ls_wR_factor_ref         0.2343
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6477
_reflns_number_total             10182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07031c2.cif
_cod_data_source_block           TN926e_auto_a
_cod_depositor_comments          'Adding full bibliography for 1573542.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1573542
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.981
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_shelx_res_checksum              72140