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_4517853
_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            'C H5 I3 N2 Sn'
_chemical_formula_weight         544.46
_space_group_crystal_system      tetragonal
_space_group_IT_number           100
_space_group_name_Hall           'P 4 -2ab'
_space_group_name_H-M_alt        'P 4 b m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8379(11)
_cell_length_b                   8.8379(11)
_cell_length_c                   12.4066(17)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.221
_cell_measurement_theta_min      6.52
_cell_volume                     969.1(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            815
_diffrn_reflns_point_group_measured_fraction_full 0.522
_diffrn_reflns_point_group_measured_fraction_max 0.522
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.260
_exptl_absorpt_coefficient_mu    12.116
_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    3.732
_exptl_crystal_description       cube
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.051105
_exptl_transmission_factor_min   0.021013
_refine_diff_density_max         1.812
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.304
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.2(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         815
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+24.9492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1344
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                789
_reflns_number_total             815
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz0c01166_si_002.cif
_cod_data_source_block           P4bm
_cod_depositor_comments
'Adding full bibliography for 4517852--4517854.cif.'
_cod_original_cell_volume        969.1(3)
_cod_database_code               4517853
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.530
_shelx_res_checksum              34988
_shelx_hkl_checksum              79959