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_2021856
_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_formula_analytical     'C1 H6 I3 N1 Ne1.098 Pb1'
_chemical_formula_sum            'C H6 I3 N Ne1.098 Pb'
_chemical_formula_weight         642.13
_chemical_name_common            Ne-MAPbI3
_chemical_name_systematic        ' neon methylammonium lead iodide'
_chemical_properties_physical    Pressure-sensitive
_space_group_IT_number           44
_space_group_name_Hall           'I -2 -2'
_space_group_name_H-M_alt        'I m 2 m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      44
_symmetry_space_group_name_Hall  'I -2 -2'
_symmetry_space_group_name_H-M   'I m 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.435(3)
_cell_length_b                   11.437(3)
_cell_length_c                   11.442(3)
_cell_measurement_pressure       4.56
_cell_measurement_reflns_used    780
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.68
_cell_measurement_theta_min      2.72
_cell_volume                     1496.4(7)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Mar165 CCD'
_diffrn_measured_fraction_theta_full 0.6
_diffrn_measured_fraction_theta_max 0.59
_diffrn_measurement_device_type  'abstract diffractometer'
_diffrn_radiation_probe          synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.3738
_diffrn_reflns_av_R_equivalents  0.119
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            783
_diffrn_reflns_theta_full        10.45
_diffrn_reflns_theta_max         10.68
_diffrn_reflns_theta_min         2.72
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    15.662
_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    5.7005
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2069
_exptl_crystal_recrystallization_method
'Reaction under pressure of 4.56 GPa between Ne-PTM and MAPbI3'
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details
' 310 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.26(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.07
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_number_constraints    0
_refine_ls_number_parameters     59
_refine_ls_number_reflns         783
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2320
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.0409
_refine_ls_shift/su_mean         0.0123
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                269
_reflns_number_total             783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dk5077sup1.cif
_cod_data_source_block           IV
_cod_original_formula_sum        'C1 H6 I3 N1 Ne1.098 Pb1'
_cod_database_code               2021856
_diffrn_pressure                 4.56