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_2021863
_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_moiety         'I3 Pb1, (C N), 1.337(Ar)'
_chemical_formula_sum            'C H6 Ar1.337 I3 N Pb'
_chemical_formula_weight         673.4
_chemical_name_common            Ar-MAPbI3
_chemical_name_systematic        ' argon methylammonium lead iodide'
_chemical_properties_physical    Pressure-sensitive
_space_group_IT_number           106
_space_group_name_Hall           'P 4c -2ab'
_space_group_name_H-M_alt        'P 42 b c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      106
_symmetry_space_group_name_Hall  'P 4c -2ab'
_symmetry_space_group_name_H-M   'P 42 b c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7222(15)
_cell_length_b                   8.7222(15)
_cell_length_c                   11.9979(15)
_cell_measurement_pressure       '0.98 GPa'
_cell_measurement_reflns_used    1260
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.42
_cell_measurement_theta_min      2.75
_cell_volume                     912.8(2)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Mar165 CCD'
_diffrn_measured_fraction_theta_full 0.60
_diffrn_measured_fraction_theta_max 0.55
_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  0.0759
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1260
_diffrn_reflns_theta_full        10.84
_diffrn_reflns_theta_max         13.42
_diffrn_reflns_theta_min         2.75
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    5.351
_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    4.9002
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1112
_exptl_crystal_recrystallization_method
'Reaction under pressure of 0.98 GPa between Ar-PTM and MAPbI3'
_refine_diff_density_max         2.43
_refine_diff_density_min         -2.03
_refine_ls_abs_structure_details
'  189 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.001(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.45
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    2
_refine_ls_number_parameters     28
_refine_ls_number_reflns         247
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1968
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.0500
_refine_ls_shift/su_mean         0.0172
_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          0.0789
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                84
_reflns_number_total             247
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5077sup1.cif
_cod_data_source_block           XI
_cod_original_cell_volume        912.8(3)
_cod_original_formula_sum        'C1 H6 Ar1.337 I3 N1 Pb1'
_cod_database_code               2021863
_diffrn_pressure                 0.98