Mixed lead‒tin perovskite films with >7 μs charge carrier lifetimes realized by maltol post-treatment
Hu, Shuaifeng; Truong, Minh Anh; Otsuka, Kento; Handa, Taketo; Yamada, Takumi; Nishikubo, Ryosuke; Iwasaki, Yasuko; Saeki, Akinori; Murdey, Richard; Kanemitsu, Yoshihiko; Wakamiya, Atsushi; Chemical Science  (2021) –; doi:10.1039/D1SC04221A

data_1564731
_publ_section_title
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 Mixed lead--tin perovskite films with &gt;7 \ms charge carrier lifetimes
 realized by maltol post-treatment
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04221A
_journal_year                    2021
_chemical_formula_moiety         SnIC6H5O3
_chemical_formula_sum            'C6 H5 I O3 Sn'
_chemical_formula_weight         370.69
_chemical_name_common            SnImaltol
_chemical_name_systematic        SnImaltol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2021-04-27 deposited with the CCDC.	2021-09-21 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5750(10)
_cell_length_b                   12.2799(16)
_cell_length_c                   18.784(3)
_cell_measurement_reflns_used    6341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.73
_cell_volume                     1747.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.933
_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  0.0179
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8183
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.264
_diffrn_reflns_theta_min         3.341
_exptl_absorpt_coefficient_mu    6.414
_exptl_absorpt_correction_T_max  0.599
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.818
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4222
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+3.0193P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0347
_refine_ls_wR_factor_ref         0.0348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1808
_reflns_number_total             1828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04221a2.cif
_cod_data_source_block           SnIMaltol
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               1564731
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.628
_shelx_res_checksum              48033
_shelx_hkl_checksum              71142