Thermochromism Perovskite (COOH(CH<sub>2</sub>)<sub>3</sub>NH<sub>3</sub>)<sub>2</sub>PbI<sub>4</sub> Crystals: Single-Crystal to Single-Crystal Phase Transition and Excitation-Wavelength-Dependent Emission.
Xie, Guanying; Wang, Lei; Ju, Dianxing; Yao, Changlin; Wang, Xinyuan; Song, Shuhong; Qu, Yaqian; Li, Huimin; Tao, Xutang; The journal of physical chemistry letters  (2021) 214–221; doi:10.1021/acs.jpclett.1c03458

data_8000559
_publ_section_title
;
 Thermochromism Perovskite
 (COOH(CH<sub>2</sub>)<sub>3</sub>NH<sub>3</sub>)<sub>2</sub>PbI<sub>4</sub>
 Crystals: Single-Crystal to Single-Crystal Phase Transition and
 Excitation-Wavelength-Dependent Emission.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              214
_journal_page_last               221
_journal_paper_doi               10.1021/acs.jpclett.1c03458
_journal_year                    2021
_chemical_formula_sum            'C4 H10 I3 N O2 Pb'
_chemical_formula_weight         692.02
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.605(7)
_cell_length_b                   9.002(2)
_cell_length_c                   21.707(6)
_cell_measurement_reflns_used    2358
_cell_measurement_temperature    425(2)
_cell_measurement_theta_max      36.5585
_cell_measurement_theta_min      2.419
_cell_volume                     4613(2)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-17'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXTL XT 2018/2'
_diffrn_ambient_temperature      425(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE METALJET PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'miccor optics'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2109
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        51.658
_diffrn_reflns_theta_max         51.658
_diffrn_reflns_theta_min         2.406
_diffrn_source_current           2.86
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    46.724
_exptl_absorpt_correction_T_max  0.1385
_exptl_absorpt_correction_T_min  0.0156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_density_diffrn    2.990
_exptl_crystal_description       block
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.417
_refine_diff_density_min         -2.089
_refine_diff_density_rms         0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         2109
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.2129
_refine_ls_R_factor_gt           0.1384
_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^)+(0.0800P)^2^+80.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3180
_refine_ls_wR_factor_ref         0.3585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                739
_reflns_number_total             2109
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c03458_si_003.cif
_cod_data_source_block           abcz6740_425k_0m_a_tw_sq
_cod_original_cell_volume        4612(2)
_cod_database_code               8000559
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.089
_shelx_estimated_absorpt_t_max   0.089
_shelx_res_checksum              10948
_shelx_hkl_checksum              31737
_shelx_fab_checksum              8961