Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media
Arakcheeva, Alla; Svitlyk, Volodymyr; Polini, Eleonora; Henry, Laura; Chernyshov, Dmitry; Sienkiewicz, Andrzej; Giriat, Gaétan; Glushkova, Anastasiia; Kollar, Marton; Náfrádi, Bálint; Forro, Laszlo; Horváth, Endre; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75 (2019) 361–; doi:10.1107/S2052520619004554

data_2021860
_publ_section_title
;
 Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas
 pressure transmitting media
;
_journal_coeditor_code           DK5077SUP1
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              361
_journal_paper_doi               10.1107/S2052520619004554
_journal_volume                  75
_journal_year                    2019
_chemical_compound_source
; Decompressed crystal taken at ambient conditions in 4 weeks after exposure 
at P = 20.27 GPa within the Ne pressure transmitting media
;
_chemical_formula_sum            'C H6 I3 N Ne0.973 Pb'
_chemical_formula_weight         639.3
_chemical_name_common            Ne-MAPbI3
_chemical_name_systematic        ' neon methylammonium lead iodide'
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      97
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.876(1)
_cell_length_b                   8.876(1)
_cell_length_c                   12.672(1)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.89
_cell_measurement_theta_min      2.82
_cell_volume                     998.34(18)
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
;
dectris-CrysAlisPro-abstract goniometer imported dectris images
;
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7153
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3819
_diffrn_reflns_theta_full        30.95
_diffrn_reflns_theta_max         31.89
_diffrn_reflns_theta_min         2.82
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    26.317
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    4.2527
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1078
_exptl_crystal_recrystallization_method
'Crystal has been obtained upon decompression from 20.27 GPa in Ne-PTM'
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.87
_refine_ls_abs_structure_details
'  319 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_coef       510(80)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.92
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    24
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1453
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0495
_refine_ls_shift/su_mean         0.0059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1096
_reflns_number_total             1453
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5077sup1.cif
_cod_data_source_block           VIII
_cod_original_cell_volume        998.3(2)
_cod_original_formula_sum        'C1 H6 I3 N1 Ne0.973 Pb1'
_cod_database_code               2021860