Negative Thermal Quenching in FASnI3 Perovskite Single Crystals and Thin Films
Kahmann, Simon; Nazarenko, Olga; Shao, Shuyan; Hordiichuk, Oleh; Kepenekian, Mikaël; Even, Jacky; Kovalenko, Maksym V.; Blake, Graeme R.; Loi, Maria A.; ACS Energy Letters  (2020) 2512–2519; doi:10.1021/acsenergylett.0c01166

data_4517852
_publ_section_title
;
 Negative Thermal Quenching in FASnI3 Perovskite Single Crystals and Thin
 Films
;
_journal_name_full               'ACS Energy Letters'
_journal_page_first              2512
_journal_page_last               2519
_journal_paper_doi               10.1021/acsenergylett.0c01166
_journal_year                    2020
_chemical_formula_sum            'C2 I6 N4 Sn2'
_chemical_formula_weight         1078.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_Hall           '-P 4 2ab'
_space_group_name_H-M_alt        'P 4/m b m'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.8821(6)
_cell_length_b                   8.8821(6)
_cell_length_c                   6.2698(6)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      72.172
_cell_measurement_theta_min      6.486
_cell_volume                     494.64(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker D8 Venture; Photon100 area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            431
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.255
_diffrn_reflns_theta_min         3.244
_exptl_absorpt_coefficient_mu    11.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SAD2ABS-2014/4 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.622
_exptl_crystal_description       prism
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   0.060779
_exptl_transmission_factor_min   0.018604
_refine_diff_density_max         1.422
_refine_diff_density_min         -3.149
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.474
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         431
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.473
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0251P)^2^+17.2240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                406
_reflns_number_total             431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz0c01166_si_003.cif
_cod_data_source_block           P4mbm
_cod_depositor_comments
'Adding full bibliography for 4517852--4517854.cif.'
_cod_original_cell_volume        494.64(9)
_cod_database_code               4517852
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              13053
_shelx_hkl_checksum              87847