#------------------------------------------------------------------------------ #$Date: 2019-12-25 21:33:43 +0200 (Wed, 25 Dec 2019) $ #$Revision: 245750 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/18/2021857.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021857 loop_ _publ_author_name 'Arakcheeva, Alla' 'Svitlyk, Volodymyr' 'Polini, Eleonora' 'Henry, Laura' 'Chernyshov, Dmitry' 'Sienkiewicz, Andrzej' 'Giriat, Ga\'etan' 'Glushkova, Anastasiia' 'Kollar, Marton' 'N\'afr\'adi, B\'alint' 'Forro, Laszlo' 'Horv\'ath, Endre' _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 Ne1.412 Pb1' _chemical_formula_sum 'C0.25 I3 N0.25 Ne1.412 Pb' _chemical_formula_weight 622.9 _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 11.196(3) _cell_length_b 11.197(3) _cell_length_c 11.201(3) _cell_measurement_pressure 7.4 _cell_measurement_reflns_used 1125 _cell_measurement_temperature 293 _cell_measurement_theta_max 8.26 _cell_measurement_theta_min 2.71 _cell_volume 1404.2(7) _diffrn_ambient_temperature 293 _diffrn_detector 'Mar165 CCD' _diffrn_measured_fraction_theta_full 0.61 _diffrn_measured_fraction_theta_max 0.61 _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 0.061 _diffrn_reflns_av_unetI/netI 0.0923 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1125 _diffrn_reflns_theta_full 8.26 _diffrn_reflns_theta_max 8.26 _diffrn_reflns_theta_min 2.71 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 16.685 _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 5.893 _exptl_crystal_description irregular _exptl_crystal_F_000 2067 _exptl_crystal_recrystallization_method 'Reaction under pressure of 7.4 GPa between Ne-PTM and MAPbI3' _refine_diff_density_max 0.29 _refine_diff_density_min -0.32 _refine_ls_abs_structure_details ' 103 of Friedel pairs used in the refinement' _refine_ls_abs_structure_Flack 0.25(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 1.00 _refine_ls_goodness_of_fit_ref 0.87 _refine_ls_hydrogen_treatment none _refine_ls_number_constraints 0 _refine_ls_number_parameters 34 _refine_ls_number_reflns 335 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1463 _refine_ls_R_factor_gt 0.0566 _refine_ls_shift/su_max 0.0462 _refine_ls_shift/su_mean 0.0112 _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 0.0517 _refine_ls_wR_factor_ref 0.0681 _reflns_number_gt 163 _reflns_number_total 335 _reflns_threshold_expression I>2\s(I) _cod_data_source_file dk5077sup1.cif _cod_data_source_block V _cod_original_formula_sum 'C0.25 I3 N0.25 Ne1.412 Pb1' _cod_database_code 2021857 _diffrn_pressure 7.4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y,-z 3 -x,y,z 4 x,y,-z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,y+1/2,z+1/2 8 x+1/2,y+1/2,-z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag Pb1 Pb 0.7344(12) 0.75(0) 0.7218(8) Uiso 0.343(5) 8 1 d I1 I 0.2554(13) 0.7785(15) 0 Uiso 0.153(3) 4 1 d I2 I 0.763(5) 0.273(4) 0 Uiso 0.425(13) 4 1 d I3 I 0 0.755(3) 0.8147(18) Uiso 0.342(12) 4 1 d I4 I 0 0.216(5) 0.702(6) Uiso 0.60(4) 4 1 d I5 I 0.749(2) 0.001(2) 0.7252(19) Uiso 0.299(8) 8 1 d Ne1 Ne 0 0.798(6) 0.599(4) Uiso 0.164(15) 4 1 d Ne2 Ne 0.744(13) -0.008(9) 0 Uiso 0.24(4) 4 1 d Ne3 Ne 0.277(4) 0.026(3) 0.5 Uiso 0.083(14) 4 1 d C1 C 0 0.551(5) 0 Uiso 0.0012 2 1 d N1 N 0 0.442(5) 0 Uiso 0.0012 2 1 d loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C -0.0003 0.0004 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' I -8.1659 3.0881 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0001 0.0008 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ne 0.0041 0.0040 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Pb -0.6363 3.6002 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle I1 Pb1 I2 2_656 6_655 167.8(11) I1 Pb1 I3 2_656 1_655 68.6(5) I1 Pb1 I4 2_656 6_556 75.1(13) I1 Pb1 I5 2_656 1_565 83.3(5) I1 Pb1 I5 2_656 6_656 83.7(6) I2 Pb1 I3 6_655 1_655 108.3(13) I2 Pb1 I4 6_655 6_556 109.5(18) I2 Pb1 I5 6_655 1_565 84.7(11) I2 Pb1 I5 6_655 6_656 107.9(11) I3 Pb1 I4 1_655 6_556 142.1(13) I3 Pb1 I5 1_655 1_565 85.5(9) I3 Pb1 I5 1_655 6_656 83.6(9) I4 Pb1 I5 6_556 1_565 101.0(13) I4 Pb1 I5 6_556 6_656 82.0(13) I5 Pb1 I5 1_565 6_656 165.4(8) Pb1 I1 Pb1 2_656 3_654 167.6(6) Ne2 I1 Ne3 2_665 6_555 173(4) Pb1 I2 Pb1 6_645 7_644 168(2) Ne1 I2 Ne1 5_544 6_545 41.3(13) Ne1 I2 Ne2 5_544 . 91(3) Ne1 I2 Ne3 5_544 5_554 88.2(19) Ne1 I2 Ne2 6_545 . 91(3) Ne1 I2 Ne3 6_545 5_554 88.2(19) Ne2 I2 Ne3 . 5_554 179(3) Pb1 I3 Pb1 1_455 3_655 141.4(7) Pb1 I4 Pb1 6_546 8_446 141(2) Pb1 I5 Pb1 1_545 6_646 168.8(9) I2 Ne1 I2 5_455 6_555 137.4(17) I2 Ne1 I3 5_455 . 109.2(10) I2 Ne1 I3 6_555 . 109.2(10) I1 Ne2 I2 2_645 . 176(6) I1 Ne2 I5 2_645 1_554 91.8(19) I1 Ne2 I5 2_645 4_556 91.8(19) I2 Ne2 I5 . 1_554 88.1(19) I2 Ne2 I5 . 4_556 88.1(19) I5 Ne2 I5 1_554 4_556 176(4) I1 Ne3 I2 6_545 5_445 169(2) I1 Ne3 I5 6_545 2_656 95.6(11) I1 Ne3 I5 6_545 3_655 95.6(11) I2 Ne3 I5 5_445 2_656 83.1(11) I2 Ne3 I5 5_445 3_655 83.1(11) I5 Ne3 I5 2_656 3_655 161(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Pb1 I1 2_656 3.135(10) Pb1 I2 6_655 2.498(10) Pb1 I3 1_655 3.151(15) Pb1 I4 6_556 2.79(2) Pb1 I5 1_565 2.81(3) Pb1 I5 6_656 2.86(3) I1 Ne2 2_665 2.39(10) I1 Ne3 6_555 2.85(4) I2 Ne1 5_544 3.16(5) I2 Ne1 6_545 3.16(5) I2 Ne2 . 3.16(11) I2 Ne3 5_554 2.84(6) I3 Ne1 . 2.46(5) I3 C1 1_556 3.08(5) I5 Ne2 1_556 3.08(2) I5 Ne3 2_656 2.56(2) Ne3 C1 5_545 2.51(5) Ne3 N1 5_545 2.67(5) C1 N1 . 1.22(8) loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.20(6) 1 0 0 0 1 0 0 0 1 2 0.493(9) 0 0 1 1 0 0 0 1 0 3 0.054(6) 0 1 0 0 0 1 1 0 0 4 0.25(6) -1 0 0 0 -1 0 0 0 -1 loop_ _restr_distance_atom_site_label_1 _restr_distance_atom_site_label_2 _restr_distance_target _restr_distance_target_weight_param N1 C1 1.22 0.001