data_publication_text _publ_contact_author_name 'Christine M. Beavers' _publ_contact_author_address ;Advanced Light Source Lawrence Berkeley National Lab One Cyclotron Rd MS 15-317 Berkeley, CA 94720 ; _publ_contact_author_email cmbeavers@lbl.gov _publ_contact_author_phone (510)495-2448 _publ_author_id_iucr 12919 _publ_section_acknowledgements ; The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. CMB & beamline 12.2.2 are partially supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement EAR 11-57758 ; data_MAPbI3_RT _audit_creation_method 'SHELXL-2014/7' _shelx_SHELXL_version_number '2014/7' _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C H6 I3 N Pb' _chemical_formula_weight 619.96 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0034 0.0017 'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' 'H' 'H' 0.0000 0.0000 'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' 'N' 'N' 0.0066 0.0034 'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' 'I' 'I' -0.4371 1.8409 'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' 'Pb' 'Pb' -3.4194 10.2008 'ShelXle using methods of L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' _space_group_crystal_system orthorhombic _space_group_IT_number 69 _space_group_name_H-M_alt 'F m m m' _space_group_name_Hall '-F 2 2' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x, y+1/2, -z+1/2' 'x, -y+1/2, -z+1/2' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, y, -z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-x, -y+1/2, -z+1/2' 'x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -y, -z+1/2' 'x+1/2, y, -z+1/2' 'x+1/2, -y, z+1/2' '-x+1/2, y, z+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' _cell_length_a 12.4984(7) _cell_length_b 12.5181(7) _cell_length_c 12.6012(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1971.5(2) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 3332 _cell_measurement_theta_min 3.15 _cell_measurement_theta_max 33.4 _exptl_crystal_description 'rhombic dodecahedron' _exptl_crystal_colour 'black' _exptl_crystal_density_meas . _exptl_crystal_density_method . _exptl_crystal_density_diffrn 4.177 _exptl_crystal_F_000 2080 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _exptl_absorpt_coefficient_mu 26.187 _shelx_estimated_absorpt_T_min 0.354 _shelx_estimated_absorpt_T_max 0.354 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.2919 _exptl_absorpt_correction_T_max 0.4371 _exptl_absorpt_process_details 'SADABS-2014/5 (Sheldrick, 2015)' _exptl_absorpt_special_details ? _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.6888 _diffrn_radiation_type synchrotron _diffrn_source ; Advanced Light Source, station 11.3.1 ; _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker D8 with PHOTON 100 detector' _diffrn_measurement_method '\f and \w shutterless scans' _diffrn_detector_area_resol_mean 10.42 _diffrn_reflns_number 7622 _diffrn_reflns_av_unetI/netI 0.0322 _diffrn_reflns_av_R_equivalents 0.0423 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.727 _diffrn_reflns_theta_max 35.039 _diffrn_reflns_theta_full 24.411 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 1326 _reflns_number_gt 962 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Apex2 v2014.11-0 (Bruker, 2014)' _computing_cell_refinement 'SAINT V8.34A(Bruker, 2013)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXT (Sheldrick, 2012)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics ; SHELXTL 5.1, XP (Sheldrick, 1994) ShelXle Rev 699 (Hubschle, 2011) ; _computing_publication_material SHELXL-2014/7 _refine_special_details ; Refined as a 2-component twin,using a 2-fold rotation, which related the F centered orthorhombic cell to the I centered tetragonal. The BASF of 0.424(10) indicates that the higher metric symmetry is not appropriate. Hydrogen atoms were not found in the difference map, so were not refined in the structure. The shape of the density in the Fobs maps indicated disorder in two out of the three iodine positions. The nearest, largest Q-peaks next to each were refined as partialy occupied iodine sites. The ratio of occupancies (major sites: minor sites) was 3:1. The occupancies were then fixed. An EADP was used between pairs of sites. The methylammonium was found in the difference map. The carbon and the nitrogen share the same position, and have been refined with EADP & EXYZ. A DFIX was used, to keep the site from collapsing into the center of the bond. The DFIX value used was derived from the inital distance. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0724P)^2^+241.6893P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary 'intrinsic phasing' _atom_sites_solution_secondary diffmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_extinction_coef 0.00025(5) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1326 _refine_ls_number_parameters 24 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0731 _refine_ls_R_factor_gt 0.0555 _refine_ls_wR_factor_ref 0.1948 _refine_ls_wR_factor_gt 0.1831 _refine_ls_goodness_of_fit_ref 1.114 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pb1 Pb 0.2500 0.2500 0.5000 0.0324(3) Uani 1 4 d S T P . . I1 I 0.2241(5) 0.5000 0.5000 0.0860(17) Uani 1 4 d S T P . . I2A I 0.5000 0.2981(6) 0.5000 0.0530(10) Uani 0.75 4 d S T P . . I2B I 0.5000 0.267(2) 0.462(2) 0.0530(10) Uani 0.125 2 d S T P . . I3A I 0.2500 0.2500 0.2500 0.0672(19) Uani 0.75 4 d S T P . . I3B I 0.294(3) 0.2500 0.2500 0.0672(19) Uani 0.125 2 d S T P . . C1 C 0.5000 0.44269(8) 0.216(5) 0.15(3) Uiso 0.5 2 d S . P . . N1 N 0.5000 0.44269(8) 0.216(5) 0.15(3) Uiso 0.5 2 d DS . P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pb1 0.0278(8) 0.0358(12) 0.0336(4) 0.000 0.000 0.0001(6) I1 0.120(4) 0.0274(19) 0.110(4) 0.000 0.000 0.000 I2A 0.0227(12) 0.067(4) 0.070(4) 0.000 0.000 0.000 I2B 0.0227(12) 0.067(4) 0.070(4) 0.000 0.000 0.000 I3A 0.097(9) 0.080(5) 0.0249(9) 0.000 0.000 0.000 I3B 0.097(9) 0.080(5) 0.0249(9) 0.000 0.000 0.000 _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pb1 I1 3.1462(7) 29_556 ? Pb1 I1 3.1462(7) . ? Pb1 I3A 3.1503(2) 29_556 ? Pb1 I3A 3.1503(2) . ? Pb1 I2B 3.169(5) 18_556 ? Pb1 I2B 3.169(5) 14 ? Pb1 I2B 3.169(5) 29_556 ? Pb1 I2B 3.169(5) . ? Pb1 I2A 3.1820(14) 29_556 ? Pb1 I2A 3.1820(14) . ? Pb1 I3B 3.199(6) . ? Pb1 I3B 3.199(6) 18_556 ? I1 Pb1 3.1462(7) 15_556 ? I2A I2B 0.61(2) 18_556 ? I2A I2B 0.61(2) . ? I2A Pb1 3.1820(13) 3_656 ? I2B I2B 0.96(5) 18_556 ? I2B Pb1 3.169(5) 3_656 ? I3A I3B 0.55(3) . ? I3A I3B 0.55(3) 14 ? I3A Pb1 3.1503(2) 11 ? I3B I3B 1.11(7) 14 ? I3B Pb1 3.199(6) 11 ? C1 N1 1.435(2) 2_665 ? C1 C1 1.435(2) 19_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I1 Pb1 I1 180.0 29_556 . ? I1 Pb1 I3A 90.0 29_556 29_556 ? I1 Pb1 I3A 90.0 . 29_556 ? I1 Pb1 I3A 90.0 29_556 . ? I1 Pb1 I3A 90.0 . . ? I3A Pb1 I3A 180.0 29_556 . ? I1 Pb1 I2B 88.1(5) 29_556 18_556 ? I1 Pb1 I2B 91.9(5) . 18_556 ? I3A Pb1 I2B 81.3(5) 29_556 18_556 ? I3A Pb1 I2B 98.7(5) . 18_556 ? I1 Pb1 I2B 91.9(5) 29_556 14 ? I1 Pb1 I2B 88.1(5) . 14 ? I3A Pb1 I2B 98.7(5) 29_556 14 ? I3A Pb1 I2B 81.3(5) . 14 ? I2B Pb1 I2B 180.0 18_556 14 ? I1 Pb1 I2B 91.9(5) 29_556 29_556 ? I1 Pb1 I2B 88.1(5) . 29_556 ? I3A Pb1 I2B 81.3(5) 29_556 29_556 ? I3A Pb1 I2B 98.7(5) . 29_556 ? I2B Pb1 I2B 162.6(9) 18_556 29_556 ? I2B Pb1 I2B 17.4(9) 14 29_556 ? I1 Pb1 I2B 88.1(5) 29_556 . ? I1 Pb1 I2B 91.9(5) . . ? I3A Pb1 I2B 98.7(5) 29_556 . ? I3A Pb1 I2B 81.3(5) . . ? I2B Pb1 I2B 17.4(9) 18_556 . ? I2B Pb1 I2B 162.6(9) 14 . ? I2B Pb1 I2B 180.0(9) 29_556 . ? I1 Pb1 I2A 85.0(2) 29_556 29_556 ? I1 Pb1 I2A 95.0(2) . 29_556 ? I3A Pb1 I2A 90.0 29_556 29_556 ? I3A Pb1 I2A 90.0 . 29_556 ? I2B Pb1 I2A 168.9(4) 18_556 29_556 ? I2B Pb1 I2A 11.1(4) 14 29_556 ? I2B Pb1 I2A 11.1(4) 29_556 29_556 ? I2B Pb1 I2A 168.9(4) . 29_556 ? I1 Pb1 I2A 95.0(2) 29_556 . ? I1 Pb1 I2A 85.0(2) . . ? I3A Pb1 I2A 90.0 29_556 . ? I3A Pb1 I2A 90.0 . . ? I2B Pb1 I2A 11.1(4) 18_556 . ? I2B Pb1 I2A 168.9(4) 14 . ? I2B Pb1 I2A 168.9(4) 29_556 . ? I2B Pb1 I2A 11.1(4) . . ? I2A Pb1 I2A 180.0 29_556 . ? I1 Pb1 I3B 88.98(7) 29_556 . ? I1 Pb1 I3B 91.02(7) . . ? I3A Pb1 I3B 170.0(6) 29_556 . ? I3A Pb1 I3B 10.0(6) . . ? I2B Pb1 I3B 88.8(8) 18_556 . ? I2B Pb1 I3B 91.2(8) 14 . ? I2B Pb1 I3B 108.7(8) 29_556 . ? I2B Pb1 I3B 71.3(8) . . ? I2A Pb1 I3B 99.8(6) 29_556 . ? I2A Pb1 I3B 80.2(6) . . ? I1 Pb1 I3B 88.98(7) 29_556 18_556 ? I1 Pb1 I3B 91.02(7) . 18_556 ? I3A Pb1 I3B 10.0(6) 29_556 18_556 ? I3A Pb1 I3B 170.0(6) . 18_556 ? I2B Pb1 I3B 71.3(8) 18_556 18_556 ? I2B Pb1 I3B 108.7(8) 14 18_556 ? I2B Pb1 I3B 91.2(8) 29_556 18_556 ? I2B Pb1 I3B 88.8(8) . 18_556 ? I2A Pb1 I3B 99.8(6) 29_556 18_556 ? I2A Pb1 I3B 80.2(6) . 18_556 ? I3B Pb1 I3B 160.0(12) . 18_556 ? Pb1 I1 Pb1 168.2(2) 15_556 . ? I2B I2A I2B 103(6) 18_556 . ? I2B I2A Pb1 83.2(5) 18_556 . ? I2B I2A Pb1 83.2(5) . . ? I2B I2A Pb1 83.2(5) 18_556 3_656 ? I2B I2A Pb1 83.2(5) . 3_656 ? Pb1 I2A Pb1 158.2(2) . 3_656 ? I2A I2B I2B 39(3) . 18_556 ? I2A I2B Pb1 85.7(6) . 3_656 ? I2B I2B Pb1 81.3(5) 18_556 3_656 ? I2A I2B Pb1 85.7(6) . . ? I2B I2B Pb1 81.3(5) 18_556 . ? Pb1 I2B Pb1 160.8(10) 3_656 . ? I3B I3A I3B 180.0 . 14 ? I3B I3A Pb1 90.000(1) . . ? I3B I3A Pb1 90.000(1) 14 . ? I3B I3A Pb1 90.0 . 11 ? I3B I3A Pb1 90.000(1) 14 11 ? Pb1 I3A Pb1 180.0 . 11 ? I3A I3B I3B 0.000(1) . 14 ? I3A I3B Pb1 80.0(6) . 11 ? I3B I3B Pb1 80.0(6) 14 11 ? I3A I3B Pb1 80.0(6) . . ? I3B I3B Pb1 80.0(6) 14 . ? Pb1 I3B Pb1 160.0(12) 11 . ? N1 C1 C1 0.0 2_665 19_565 ? _refine_diff_density_max 3.255 _refine_diff_density_min -5.657 _refine_diff_density_rms 0.498 _shelx_res_file ; sad_a.res created by SHELXL-2014/7 TITL sad_a.res in Fmmm REM Old TITL sad in Fmmm REM SHELXT solution in Fmmm REM R1 0.205, Rweak 0.007, Alpha 0.056, Orientation as input REM Formula found by SHELXT: N I3 Pb CELL 0.68880 12.4984 12.5181 12.6012 90.000 90.000 90.000 ZERR 8.000 0.0007 0.0007 0.0008 0.000 0.000 0.000 LATT 4 SYMM -X, -Y, Z SYMM -X, Y, -Z SYMM X, -Y, -Z SFAC C H N I PB DISP $C 0.00341 0.00169 11.32113!source kissel DISP $H -0.00002 0.00000 0.66638!source kissel DISP $N 0.00664 0.00342 19.38436!source kissel DISP $I -0.43705 1.84095 7630.74430!source kissel DISP $Pb -3.41943 10.20082 41609.52882!source kissel UNIT 8 48 8 24 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! REM LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! OMIT 0 0 4 TEMP 23 L.S. 30 BOND SIZE 0.05 0.05 0.05 !black rhombic decahedron ACTA FMAP 2 EQIV $1 x, 1-y, z EADP N1 C1 EXYZ N1 C1 DFIX 1.435 0.002 N1 C1_$1 PLAN 20 TWIN 0 1 0 1 0 0 0 0 1 EADP I2A I2B EADP I3A I3B WGHT 0.072400 241.689362 EXTI 0.000249 BASF 0.42450 FVAR 0.07414 PB1 5 0.250000 0.250000 0.500000 10.25000 0.02778 0.03583 = 0.03361 0.00000 0.00000 0.00009 I1 4 0.224103 0.500000 0.500000 10.25000 0.12039 0.02743 = 0.11023 0.00000 0.00000 0.00000 I2A 4 0.500000 0.298075 0.500000 10.18750 0.02274 0.06653 = 0.06978 0.00000 0.00000 0.00000 I2B 4 0.500000 0.267410 0.461895 10.06250 0.02274 0.06653 = 0.06978 0.00000 0.00000 0.00000 I3A 4 0.250000 0.250000 0.250000 10.18750 0.09653 0.08010 = 0.02486 0.00000 0.00000 0.00000 I3B 4 0.294372 0.250000 0.250000 10.06250 0.09653 0.08010 = 0.02486 0.00000 0.00000 0.00000 C1 1 0.500000 0.442695 0.215859 10.25000 0.15383 N1 3 0.500000 0.442695 0.215859 10.25000 0.15383 HKLF 4 REM sad_a.res in Fmmm REM R1 = 0.0555 for 962 Fo > 4sig(Fo) and 0.0731 for all 1326 data REM 24 parameters refined using 1 restraints END WGHT 0.0724 241.6894 REM Highest difference peak 3.255, deepest hole -5.657, 1-sigma level 0.498 Q1 1 0.5000 0.2296 0.4320 10.50000 0.05 3.26 Q2 1 0.2500 0.2500 0.4411 10.50000 0.05 2.83 Q3 1 0.2935 0.2926 0.2093 11.00000 0.05 2.71 Q4 1 0.5000 0.5000 0.0487 10.25000 0.05 1.97 Q5 1 0.5000 0.5000 0.5000 10.12500 0.05 1.96 Q6 1 0.5000 0.5000 0.2064 10.25000 0.05 1.91 Q7 1 0.5000 0.4145 0.2936 10.50000 0.05 1.55 Q8 1 0.0000 0.5000 0.5000 10.12500 0.05 1.48 Q9 1 0.2305 0.6009 0.5255 11.00000 0.05 1.40 Q10 1 0.2581 0.5307 0.4688 11.00000 0.05 1.34 Q11 1 0.5582 0.4428 0.5000 10.50000 0.05 1.14 Q12 1 0.6911 0.5000 0.2674 10.50000 0.05 1.11 Q13 1 0.2430 0.3276 0.5000 10.50000 0.05 1.09 Q14 1 0.5452 0.3161 0.5000 10.50000 0.05 1.05 Q15 1 0.2663 0.5000 0.4173 10.50000 0.05 1.02 Q16 1 0.5325 0.3449 0.5000 10.50000 0.05 0.99 Q17 1 0.6054 0.2611 0.4796 11.00000 0.05 0.90 Q18 1 0.4563 0.5000 0.1317 10.50000 0.05 0.86 Q19 1 0.2822 0.1486 0.4497 11.00000 0.05 0.84 Q20 1 0.4209 0.4010 0.2151 11.00000 0.05 0.84 ; _shelx_res_checksum 64130 _shelx_hkl_file ; -2 0 0 3326.57 150.08 2 0 0 3362.36 150.38 4 0 0 8788.82 389.36 -4 0 0 9125.59 391.16 -6 0 0 848.62 34.80 6 0 0 813.02 35.50 6 0 0 815.12 33.80 -6 0 0 831.82 35.50 8 0 0 2425.96 99.29 -8 0 0 2562.94 100.59 -8 0 0 2455.65 101.49 10 0 0 81.69 5.20 -10 0 0 73.49 8.10 10 0 0 70.49 7.10 -10 0 0 77.29 6.70 12 0 0 795.82 32.30 -12 0 0 683.93 38.30 -12 0 0 761.32 35.40 -14 0 0 23.10 5.90 14 0 0 21.20 4.10 -16 0 0 263.37 16.80 16 0 0 255.07 13.40 18 0 0 3.70 3.30 -18 0 0 -4.10 5.80 -20 0 0 78.89 10.90 20 0 0 68.29 7.00 0 2 0 3473.15 154.78 0 -2 0 3560.84 155.68 2 -2 0 608.04 25.10 2 2 0 612.04 24.70 -2 2 0 593.04 24.80 2 -2 0 623.64 24.70 2 2 0 637.24 25.60 -2 -2 0 612.44 25.50 2 -2 0 583.44 24.80 -2 -2 0 645.14 25.20 -4 -2 0 3443.66 138.29 4 2 0 3539.15 138.49 4 -2 0 3599.94 137.39 -4 -2 0 3372.76 137.69 -4 2 0 3420.46 138.39 4 2 0 3376.86 136.89 -6 2 0 546.45 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5.10 -6 -10 -16 26.90 7.30 6 -10 -16 11.80 4.90 6 10 16 20.70 4.60 -6 -10 16 33.80 7.10 8 -10 16 25.10 5.00 -8 -10 -16 16.10 6.20 -8 -10 16 15.80 6.60 8 10 16 17.00 4.50 8 -10 -16 7.50 5.60 0 -12 16 22.90 5.50 0 12 16 27.20 6.00 2 -12 16 37.50 6.50 2 -12 -16 10.80 5.20 2 12 16 27.90 5.90 -2 -12 16 30.00 6.30 4 -12 16 8.90 3.80 4 12 16 18.40 4.90 4 -12 -16 10.80 6.20 -4 -12 16 22.00 5.80 6 -12 16 26.50 5.60 6 -12 -16 6.60 5.40 -6 -12 16 13.10 6.00 6 12 16 19.10 5.00 -1 -1 -17 5.60 7.30 1 -1 17 -2.60 3.90 -1 -1 17 -1.20 4.70 1 1 17 7.80 4.80 1 -1 -17 1.50 6.80 3 -1 17 -1.30 3.70 3 1 17 6.00 4.30 3 -1 -17 0.60 7.00 5 -1 17 8.20 4.50 5 1 -17 11.60 6.80 5 1 17 6.70 4.60 5 -1 -17 -4.90 6.30 7 1 -17 1.80 5.80 7 -1 17 0.90 4.10 7 1 17 -1.00 4.50 7 -1 -17 0.00 6.30 9 -1 17 -3.20 3.80 9 1 -17 7.10 5.90 9 -1 -17 9.00 5.60 9 1 17 3.30 7.20 9 1 17 -2.00 4.50 11 1 -17 -2.40 5.50 11 -1 17 2.20 4.30 11 -1 -17 -5.60 4.60 11 1 17 -2.50 3.80 1 -3 17 2.40 4.30 1 -3 -17 2.80 6.40 -1 -3 17 -1.90 4.30 3 -3 17 2.30 3.90 3 3 17 6.30 7.00 3 -3 -17 -2.90 6.30 3 3 17 4.30 5.00 -3 -3 17 -3.60 5.00 5 -3 17 -3.10 3.40 5 3 17 1.10 4.00 5 -3 -17 -1.80 6.30 5 3 17 4.70 5.60 7 -3 17 -1.00 3.90 7 -3 -17 -8.00 5.70 7 3 17 -9.90 4.70 7 3 17 1.10 4.20 9 -3 17 4.90 4.20 9 3 17 -1.90 4.30 9 -3 -17 1.00 5.30 9 3 17 0.70 5.40 -11 -3 -17 -0.20 4.70 11 3 -17 -0.30 9.00 11 -3 17 6.80 4.70 11 -3 -17 6.00 4.80 11 3 17 0.60 5.80 1 -5 17 1.10 4.30 1 5 17 -3.10 5.30 -1 -5 17 -6.20 4.20 1 -5 -17 4.90 5.90 -3 -5 -17 4.10 6.80 3 -5 17 -0.30 3.70 3 5 17 -5.40 4.50 3 -5 -17 3.70 5.80 -3 -5 17 -1.50 5.50 -5 -5 -17 8.30 6.20 5 -5 17 -0.10 3.80 -5 -5 17 -4.90 5.70 5 5 17 5.40 4.80 5 -5 -17 2.50 5.80 7 -5 17 0.60 3.60 -7 -5 -17 6.90 6.00 7 5 17 7.50 4.80 7 -5 -17 -4.60 6.00 -9 -5 -17 -3.50 4.70 9 -5 17 -3.10 3.90 9 5 17 -0.20 4.80 9 -5 -17 0.70 5.00 11 -5 17 2.10 4.00 -11 -5 -17 -8.40 4.60 11 -5 -17 0.80 4.70 11 5 17 5.20 5.40 1 -7 17 0.30 4.40 -1 -7 17 -1.50 4.50 1 -7 -17 -4.40 4.40 1 7 17 -2.70 4.30 3 -7 17 0.00 4.30 -3 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7.90 5.30 6 0 18 5.80 4.80 6 0 -18 9.50 7.50 8 0 18 -0.30 4.60 8 0 -18 8.10 6.50 10 0 18 3.90 4.80 10 0 -18 4.00 5.90 0 -2 -18 -8.80 7.40 0 -2 18 7.50 5.20 2 -2 18 4.90 4.70 2 2 18 -4.00 5.40 2 -2 -18 4.90 7.90 -2 -2 18 5.80 5.50 4 -2 18 8.50 4.60 4 -2 -18 9.30 7.90 4 2 18 7.10 7.80 4 2 18 5.50 5.60 6 -2 18 8.20 5.00 6 2 18 14.40 5.50 6 -2 -18 -9.30 6.50 6 2 18 7.10 7.70 8 -2 18 11.80 5.00 8 -2 -18 2.60 6.10 8 2 18 12.50 4.90 8 2 18 5.50 7.50 10 -2 18 1.40 4.70 10 -2 -18 21.70 6.40 10 2 18 -0.20 8.40 10 2 18 8.90 5.00 0 -4 -18 -2.50 6.90 0 -4 18 7.30 4.80 2 -4 18 10.60 4.80 -2 -4 18 12.80 5.70 2 4 18 5.30 6.90 2 -4 -18 5.50 7.40 4 -4 18 3.30 4.40 4 4 18 5.30 6.70 4 4 18 8.30 6.10 4 -4 -18 2.80 6.60 -4 -4 18 8.40 6.50 6 -4 18 -0.30 3.80 6 4 18 5.80 6.10 6 -4 -18 11.50 7.30 -8 -4 -18 3.30 6.00 8 -4 18 4.60 4.40 8 -4 -18 1.90 5.60 8 4 18 0.20 6.10 0 -6 -18 6.60 6.40 0 -6 18 8.20 5.10 2 -6 18 -0.20 4.30 2 6 18 12.40 6.20 -2 -6 18 -5.30 5.00 2 -6 -18 4.50 6.20 -4 -6 -18 -2.10 7.10 4 -6 18 7.00 4.30 -4 -6 18 2.10 6.10 4 -6 -18 3.10 6.20 4 6 18 8.80 6.00 6 -6 18 6.00 4.50 -6 -6 -18 4.60 6.90 6 6 18 17.80 6.00 6 -6 -18 -1.30 5.90 -6 -6 18 14.30 7.50 8 -6 18 5.60 3.90 -8 -6 -18 3.70 6.20 8 -6 -18 4.40 5.80 8 6 18 1.90 5.20 0 -8 -18 10.30 6.50 0 -8 18 7.20 4.90 2 -8 18 7.40 4.90 -2 -8 18 6.50 6.10 2 -8 -18 4.80 5.70 2 8 18 11.40 5.30 4 -8 18 0.70 4.10 4 8 18 11.70 5.80 -4 -8 18 11.00 6.20 4 -8 -18 -5.80 5.80 -6 -8 -18 5.40 7.70 6 -8 18 1.70 3.80 6 -8 -18 13.90 7.30 -6 -8 18 6.50 6.80 6 8 18 4.40 5.10 0 -10 -18 9.50 5.80 0 -10 18 8.30 4.90 2 -10 18 6.20 4.50 2 10 18 11.00 5.10 2 -10 -18 13.70 6.50 -2 -10 18 11.40 6.10 1 -1 19 -0.40 5.50 -1 -1 -19 -0.50 10.30 1 -1 -19 -12.80 9.10 3 -1 19 2.00 5.30 3 -1 -19 4.10 9.40 3 1 19 8.90 6.30 5 -1 19 -3.90 4.50 5 -1 -19 5.30 8.50 5 1 19 0.90 5.70 7 -1 19 -1.30 4.90 7 1 19 -0.70 5.10 7 -1 -19 3.60 7.40 -1 -3 -19 5.20 9.00 1 -3 19 6.40 5.40 1 -3 -19 0.00 8.50 -1 -3 19 -9.90 5.10 3 -3 19 0.30 4.30 3 -3 -19 -4.90 8.10 3 3 19 1.90 6.70 5 -3 19 -1.10 4.70 5 3 19 3.20 8.10 5 3 19 -1.50 5.60 5 -3 -19 -4.10 7.70 7 -3 19 1.90 4.40 7 -3 -19 3.40 7.00 7 3 19 -6.90 5.00 7 3 19 15.80 9.00 -1 -5 -19 2.60 7.20 1 -5 19 3.50 5.10 1 -5 -19 6.60 7.00 -1 -5 19 -14.50 5.00 3 -5 19 0.80 4.60 3 5 19 1.30 6.80 -3 -5 19 -1.70 5.70 3 -5 -19 5.70 7.30 -5 -5 -19 2.10 8.60 5 -5 19 -0.80 4.60 -5 -5 19 -20.40 8.90 5 -5 -19 12.00 8.30 5 5 19 9.80 6.50 7 -5 19 -2.50 4.40 -7 -5 -19 8.90 7.30 7 5 19 -14.40 6.50 7 -5 -19 -11.80 6.10 -1 -7 -19 5.20 6.80 1 -7 19 1.40 4.80 -1 -7 19 2.50 6.10 1 -7 -19 2.70 6.90 3 -7 19 -1.00 4.60 3 -7 -19 4.50 7.40 3 7 19 4.20 6.20 -3 -7 19 8.70 6.20 5 -7 19 -2.10 4.30 5 7 19 -2.30 5.40 -5 -7 19 3.20 7.20 5 -7 -19 3.60 6.40 2 0 20 45.30 8.50 4 0 20 70.59 10.20 6 0 20 38.30 7.80 0 -2 20 68.59 10.00 0 -2 -20 45.30 12.70 2 -2 20 82.19 10.50 2 -2 -20 16.30 11.00 4 -2 20 52.29 8.50 4 2 20 67.69 10.50 4 -2 -20 23.20 10.00 6 -2 20 56.99 8.50 6 2 20 45.60 9.20 0 -4 20 37.00 7.30 0 -4 -20 23.10 10.00 -2 -4 -20 24.00 9.70 2 -4 20 42.00 7.50 -2 -4 20 53.89 8.70 2 -4 -20 13.50 9.30 4 -4 20 33.20 6.40 -4 -4 -20 68.69 15.50 4 -4 -20 28.10 9.80 4 4 20 47.70 11.50 0 -6 -20 9.80 7.30 0 -6 20 31.70 7.10 2 -6 20 23.20 6.60 -2 -6 20 32.20 7.50 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 86203 # start Validation Reply Form _vrf_PLAT051_MAPbI3_RT ; PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 7.80 % RESPONSE: The hydrogens were not found in the difference map, so they are not accounted for in the Mu(calc). ; # end Validation Reply Form