# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_08
_database_code_depnum_ccdc_archive 'CCDC 2060567'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br4 Cs1.333 Pb1.333'
_chemical_formula_sum            'Br4 Cs1.33 Pb1.33'
_chemical_formula_weight         773.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.223(2)
_cell_length_b                   11.7229(7)
_cell_length_c                   8.183(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     788.8(3)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      1.7410
_cell_measurement_theta_max      26.0840
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    41.015
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.08(3) GPa
(80000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.317
_diffrn_reflns_Laue_measured_fraction_max 0.271
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2821
_diffrn_reflns_point_group_measured_fraction_full 0.317
_diffrn_reflns_point_group_measured_fraction_max 0.271
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.244
_diffrn_reflns_theta_min         3.476
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.317
_diffrn_measured_fraction_theta_max 0.271
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                191
_reflns_number_total             251
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0058(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+15.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0237(6) Uani 1 2 d S . P . .
Cs2 Cs 0.4672(5) 0.250000 0.0077(4) 0.0777(12) Uani 1 2 d S T P . .
Br1 Br -0.2942(4) 0.4761(2) 0.2053(4) 0.0642(12) Uani 1 1 d . . . . .
Br2 Br -0.0029(6) 0.750000 0.0477(7) 0.0729(16) Uani 1 2 d S T 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 0.027(3) 0.0247(7) 0.019(3) 0.0018(5) 0.0000(4) -0.0001(5)
Cs2 0.088(5) 0.0635(15) 0.081(7) 0.000 -0.0288(13) 0.000
Br1 0.047(5) 0.0952(19) 0.051(5) -0.0053(19) 0.0280(13) -0.0061(17)
Br2 0.113(7) 0.0212(13) 0.085(7) 0.000 -0.010(2) 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 Br1 2.958(2) . ?
Pb1 Br1 2.959(2) 2_464 ?
Pb1 Br1 2.958(2) 5_565 ?
Pb1 Br1 2.959(2) 6_656 ?
Pb1 Br2 2.9567(8) 5_565 ?
Pb1 Br2 2.9567(8) . ?
Cs2 Cs2 5.713(4) 6_556 ?
Cs2 Cs2 5.713(4) 6_656 ?
Cs2 Br1 4.143(5) 4 ?
Cs2 Br1 4.143(5) 6_656 ?
Cs2 Br1 3.920(4) 3_545 ?
Cs2 Br1 3.673(4) 7_665 ?
Cs2 Br1 3.673(4) 1_655 ?
Cs2 Br1 3.920(4) 5_565 ?
Cs2 Br2 3.844(6) 5_565 ?
Cs2 Br2 3.775(6) 2_564 ?
Br1 Pb1 2.959(2) 2_465 ?
Br1 Cs2 4.143(5) 6_556 ?
Br1 Cs2 3.673(4) 1_455 ?
Br1 Cs2 3.920(4) 5_565 ?
Br2 Pb1 2.9567(8) 3 ?
Br2 Cs2 3.844(6) 5_565 ?
Br2 Cs2 3.775(6) 2_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
Br1 Pb1 Br1 180.0 . 5_565 ?
Br1 Pb1 Br1 89.76(3) . 6_656 ?
Br1 Pb1 Br1 89.76(3) 5_565 2_464 ?
Br1 Pb1 Br1 90.24(3) 5_565 6_656 ?
Br1 Pb1 Br1 90.24(3) . 2_464 ?
Br1 Pb1 Br1 180.00(11) 2_464 6_656 ?
Br2 Pb1 Br1 90.70(11) . . ?
Br2 Pb1 Br1 89.47(11) . 6_656 ?
Br2 Pb1 Br1 89.47(11) 5_565 2_464 ?
Br2 Pb1 Br1 90.70(11) 5_565 5_565 ?
Br2 Pb1 Br1 89.30(11) 5_565 . ?
Br2 Pb1 Br1 89.30(11) . 5_565 ?
Br2 Pb1 Br1 90.53(11) 5_565 6_656 ?
Br2 Pb1 Br1 90.53(11) . 2_464 ?
Br2 Pb1 Br2 180.0 5_565 . ?
Cs2 Cs2 Cs2 92.06(9) 6_556 6_656 ?
Br1 Cs2 Cs2 88.83(7) 4 6_656 ?
Br1 Cs2 Cs2 46.36(6) 1_655 6_656 ?
Br1 Cs2 Cs2 39.92(6) 6_656 6_556 ?
Br1 Cs2 Cs2 124.73(7) 5_565 6_656 ?
Br1 Cs2 Cs2 124.73(7) 3_545 6_656 ?
Br1 Cs2 Cs2 94.52(9) 1_655 6_556 ?
Br1 Cs2 Cs2 39.92(6) 4 6_556 ?
Br1 Cs2 Cs2 94.52(9) 7_665 6_556 ?
Br1 Cs2 Cs2 46.36(6) 7_665 6_656 ?
Br1 Cs2 Cs2 92.72(5) 3_545 6_556 ?
Br1 Cs2 Cs2 92.72(5) 5_565 6_556 ?
Br1 Cs2 Cs2 88.83(7) 6_656 6_656 ?
Br1 Cs2 Br1 92.38(12) 1_655 7_665 ?
Br1 Cs2 Br1 119.29(8) 1_655 4 ?
Br1 Cs2 Br1 126.01(10) 3_545 6_656 ?
Br1 Cs2 Br1 78.38(10) 1_655 5_565 ?
Br1 Cs2 Br1 78.38(10) 7_665 3_545 ?
Br1 Cs2 Br1 168.68(11) 7_665 5_565 ?
Br1 Cs2 Br1 62.60(4) 5_565 6_656 ?
Br1 Cs2 Br1 168.68(11) 1_655 3_545 ?
Br1 Cs2 Br1 62.60(4) 3_545 4 ?
Br1 Cs2 Br1 64.26(5) 1_655 6_656 ?
Br1 Cs2 Br1 119.29(8) 7_665 6_656 ?
Br1 Cs2 Br1 126.01(10) 5_565 4 ?
Br1 Cs2 Br1 79.56(12) 6_656 4 ?
Br1 Cs2 Br1 109.97(13) 3_545 5_565 ?
Br1 Cs2 Br1 64.26(5) 7_665 4 ?
Br1 Cs2 Br2 113.41(10) 1_655 2_564 ?
Br1 Cs2 Br2 125.62(10) 1_655 5_565 ?
Br1 Cs2 Br2 125.62(10) 7_665 5_565 ?
Br1 Cs2 Br2 113.41(10) 7_665 2_564 ?
Br2 Cs2 Cs2 138.44(10) 2_564 6_556 ?
Br2 Cs2 Cs2 142.80(13) 5_565 6_656 ?
Br2 Cs2 Cs2 129.51(11) 2_564 6_656 ?
Br2 Cs2 Cs2 50.74(9) 5_565 6_556 ?
Br2 Cs2 Br1 127.28(8) 2_564 6_656 ?
Br2 Cs2 Br1 63.37(9) 5_565 4 ?
Br2 Cs2 Br1 127.28(8) 2_564 4 ?
Br2 Cs2 Br1 63.37(9) 5_565 6_656 ?
Br2 Cs2 Br1 65.63(7) 5_565 5_565 ?
Br2 Cs2 Br1 65.48(7) 2_564 3_545 ?
Br2 Cs2 Br1 65.63(7) 5_565 3_545 ?
Br2 Cs2 Br1 65.48(7) 2_564 5_565 ?
Br2 Cs2 Br2 87.69(11) 2_564 5_565 ?
Pb1 Br1 Pb1 157.13(15) . 2_465 ?
Pb1 Br1 Cs2 94.43(9) 2_465 5_565 ?
Pb1 Br1 Cs2 104.78(11) . 1_455 ?
Pb1 Br1 Cs2 87.61(9) . 6_556 ?
Pb1 Br1 Cs2 96.98(9) 2_465 1_455 ?
Pb1 Br1 Cs2 88.09(9) . 5_565 ?
Pb1 Br1 Cs2 83.98(9) 2_465 6_556 ?
Cs2 Br1 Cs2 101.62(10) 1_455 5_565 ?
Cs2 Br1 Cs2 164.64(11) 5_565 6_556 ?
Cs2 Br1 Cs2 93.73(7) 1_455 6_556 ?
Pb1 Br2 Pb1 164.8(2) . 3 ?
Pb1 Br2 Cs2 97.53(11) 3 2_565 ?
Pb1 Br2 Cs2 89.56(9) 3 5_565 ?
Pb1 Br2 Cs2 89.56(9) . 5_565 ?
Pb1 Br2 Cs2 97.53(11) . 2_565 ?
Cs2 Br2 Cs2 101.24(16) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_08 in Pmma
 cspbbr3_0_08.res created by SHELXL-2016/4 at 15:54:09 on 22-Jan-2021
CELL 0.71073 8.222605 11.722863 8.183145 90 90 90
ZERR 3 0.002428 0.000705 0.002506 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_08.hkl">
REM </olex2.extras>

WGHT    0.029100   15.215900
EXTI    0.005764
FVAR       0.55021
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02701    0.02473 =
         0.01941    0.00181    0.00003   -0.00010
CS2   2    0.467157    0.250000    0.007660    10.50000    0.08843    0.06353 =
         0.08112    0.00000   -0.02875    0.00000
BR1   1   -0.294189    0.476125    0.205291    11.00000    0.04662    0.09517 =
         0.05074   -0.00527    0.02795   -0.00613
BR2   1   -0.002890    0.750000    0.047737    10.50000    0.11277    0.02120 =
         0.08481    0.00000   -0.00966    0.00000
HKLF 4




REM  CsPbBr3_0_08 in Pmma
REM R1 =  0.0329 for     191 Fo > 4sig(Fo)  and  0.0488 for all     251 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0291     15.2544

REM Highest difference peak  0.602,  deepest hole -0.713,  1-sigma level  0.140
Q1    1  -0.0134  0.6775 -0.0493  11.00000  0.05    0.60
Q2    1  -0.1693  0.7500 -0.1045  10.50000  0.05    0.58
Q3    1   0.2261  0.2500  0.1652  10.50000  0.05    0.52
Q4    1  -0.0609  0.4312  0.0183  11.00000  0.05    0.47
;
_shelx_res_checksum              59820
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_42
_database_code_depnum_ccdc_archive 'CCDC 2060570'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.186(2)
_cell_length_b                   11.6592(8)
_cell_length_c                   8.098(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     772.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1041
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      1.7530
_cell_measurement_theta_max      24.3510
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    41.856
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.42(3) GPa
(420000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.342
_diffrn_reflns_Laue_measured_fraction_max 0.289
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2829
_diffrn_reflns_point_group_measured_fraction_full 0.342
_diffrn_reflns_point_group_measured_fraction_max 0.289
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         3.495
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.342
_diffrn_measured_fraction_theta_max 0.289
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                201
_reflns_number_total             268
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+12.4438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0244(6) Uani 1 2 d S . P . .
Cs2 Cs 0.4595(5) 0.250000 0.0096(4) 0.0734(11) Uani 1 2 d S T P . .
Br1 Br -0.2971(4) 0.4731(2) 0.2022(4) 0.0617(11) Uani 1 1 d . . . . .
Br2 Br -0.0023(5) 0.750000 0.0539(8) 0.0713(16) Uani 1 2 d S T 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 0.021(2) 0.0249(7) 0.028(3) 0.0020(5) -0.0003(4) -0.0005(5)
Cs2 0.079(4) 0.0577(16) 0.083(6) 0.000 -0.0274(13) 0.000
Br1 0.045(5) 0.0888(19) 0.051(5) -0.0044(18) 0.0258(13) -0.0077(17)
Br2 0.098(7) 0.0223(15) 0.094(7) 0.000 -0.013(2) 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 Br1 2.945(2) 6_656 ?
Pb1 Br1 2.949(2) 5_565 ?
Pb1 Br1 2.949(2) . ?
Pb1 Br1 2.945(2) 2_464 ?
Pb1 Br2 2.9473(9) . ?
Pb1 Br2 2.9473(9) 5_565 ?
Cs2 Cs2 5.649(4) 6_656 ?
Cs2 Cs2 5.649(4) 6_556 ?
Cs2 Br1 3.889(3) 3_545 ?
Cs2 Br1 4.078(5) 4 ?
Cs2 Br1 4.078(5) 6_656 ?
Cs2 Br1 3.629(4) 7_665 ?
Cs2 Br1 3.629(4) 1_655 ?
Cs2 Br1 3.889(3) 5_565 ?
Cs2 Br2 3.778(6) 5_565 ?
Cs2 Br2 3.707(7) 2_564 ?
Br1 Pb1 2.945(2) 2_465 ?
Br1 Cs2 4.078(5) 6_556 ?
Br1 Cs2 3.629(4) 1_455 ?
Br1 Cs2 3.889(3) 5_565 ?
Br2 Pb1 2.9473(9) 3 ?
Br2 Cs2 3.778(6) 5_565 ?
Br2 Cs2 3.707(7) 2_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
Br1 Pb1 Br1 180.0 6_656 2_464 ?
Br1 Pb1 Br1 89.95(3) 2_464 5_565 ?
Br1 Pb1 Br1 90.05(3) 6_656 5_565 ?
Br1 Pb1 Br1 89.95(3) 6_656 . ?
Br1 Pb1 Br1 180.0 . 5_565 ?
Br1 Pb1 Br1 90.05(3) 2_464 . ?
Br1 Pb1 Br2 89.29(11) 6_656 . ?
Br1 Pb1 Br2 89.29(11) 2_464 5_565 ?
Br1 Pb1 Br2 90.71(11) 2_464 . ?
Br1 Pb1 Br2 90.71(11) 6_656 5_565 ?
Br2 Pb1 Br1 91.01(12) . . ?
Br2 Pb1 Br1 91.01(12) 5_565 5_565 ?
Br2 Pb1 Br1 88.99(12) 5_565 . ?
Br2 Pb1 Br1 88.99(12) . 5_565 ?
Br2 Pb1 Br2 180.00(17) . 5_565 ?
Cs2 Cs2 Cs2 92.85(9) 6_556 6_656 ?
Br1 Cs2 Cs2 88.78(7) 4 6_656 ?
Br1 Cs2 Cs2 46.06(6) 1_655 6_656 ?
Br1 Cs2 Cs2 39.84(6) 6_656 6_556 ?
Br1 Cs2 Cs2 123.47(7) 5_565 6_656 ?
Br1 Cs2 Cs2 123.47(7) 3_545 6_656 ?
Br1 Cs2 Cs2 95.82(10) 1_655 6_556 ?
Br1 Cs2 Cs2 39.84(6) 4 6_556 ?
Br1 Cs2 Cs2 95.82(10) 7_665 6_556 ?
Br1 Cs2 Cs2 46.06(6) 7_665 6_656 ?
Br1 Cs2 Cs2 93.23(6) 3_545 6_556 ?
Br1 Cs2 Cs2 93.23(6) 5_565 6_556 ?
Br1 Cs2 Cs2 88.78(7) 6_656 6_656 ?
Br1 Cs2 Br1 91.60(13) 1_655 7_665 ?
Br1 Cs2 Br1 119.61(8) 1_655 4 ?
Br1 Cs2 Br1 127.28(10) 3_545 6_656 ?
Br1 Cs2 Br1 77.41(10) 1_655 5_565 ?
Br1 Cs2 Br1 77.41(10) 7_665 3_545 ?
Br1 Cs2 Br1 166.43(12) 7_665 5_565 ?
Br1 Cs2 Br1 63.05(4) 5_565 6_656 ?
Br1 Cs2 Br1 166.43(12) 1_655 3_545 ?
Br1 Cs2 Br1 63.05(4) 3_545 4 ?
Br1 Cs2 Br1 65.13(5) 1_655 6_656 ?
Br1 Cs2 Br1 119.61(8) 7_665 6_656 ?
Br1 Cs2 Br1 127.28(10) 5_565 4 ?
Br1 Cs2 Br1 79.27(12) 6_656 4 ?
Br1 Cs2 Br1 112.19(13) 3_545 5_565 ?
Br1 Cs2 Br1 65.13(5) 7_665 4 ?
Br1 Cs2 Br2 112.09(10) 1_655 2_564 ?
Br1 Cs2 Br2 127.03(10) 1_655 5_565 ?
Br1 Cs2 Br2 127.03(10) 7_665 5_565 ?
Br1 Cs2 Br2 112.09(10) 7_665 2_564 ?
Br2 Cs2 Cs2 138.99(10) 2_564 6_556 ?
Br2 Cs2 Cs2 144.25(14) 5_565 6_656 ?
Br2 Cs2 Cs2 128.15(11) 2_564 6_656 ?
Br2 Cs2 Cs2 51.39(10) 5_565 6_556 ?
Br2 Cs2 Br1 128.21(8) 2_564 6_656 ?
Br2 Cs2 Br1 64.37(10) 5_565 4 ?
Br2 Cs2 Br1 128.21(8) 2_564 4 ?
Br2 Cs2 Br1 64.37(10) 5_565 6_656 ?
Br2 Cs2 Br1 66.51(7) 5_565 5_565 ?
Br2 Cs2 Br1 66.01(6) 2_564 3_545 ?
Br2 Cs2 Br1 66.51(7) 5_565 3_545 ?
Br2 Cs2 Br1 66.01(6) 2_564 5_565 ?
Br2 Cs2 Br2 87.60(11) 2_564 5_565 ?
Pb1 Br1 Pb1 155.30(14) 2_465 . ?
Pb1 Br1 Cs2 87.08(9) . 5_565 ?
Pb1 Br1 Cs2 96.82(10) 2_465 1_455 ?
Pb1 Br1 Cs2 83.66(8) 2_465 6_556 ?
Pb1 Br1 Cs2 106.88(11) . 1_455 ?
Pb1 Br1 Cs2 94.60(9) 2_465 5_565 ?
Pb1 Br1 Cs2 87.74(9) . 6_556 ?
Cs2 Br1 Cs2 102.59(10) 1_455 5_565 ?
Cs2 Br1 Cs2 163.31(11) 5_565 6_556 ?
Cs2 Br1 Cs2 94.10(8) 1_455 6_556 ?
Pb1 Br2 Pb1 163.0(2) . 3 ?
Pb1 Br2 Cs2 98.44(12) 3 2_565 ?
Pb1 Br2 Cs2 89.21(9) 3 5_565 ?
Pb1 Br2 Cs2 89.21(9) . 5_565 ?
Pb1 Br2 Cs2 98.44(12) . 2_565 ?
Cs2 Br2 Cs2 103.24(18) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_36 in Pnma
 cspbbr3_0_36.res created by SHELXL-2016/4 at 16:53:07 on 22-Jan-2021
REM Pnma (#62 with fixed user cell (not necessary: std = user cell)
CELL 0.71073 8.185959 11.659191 8.098473 90 90 90
ZERR 4 0.002329 0.000794 0.002467 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_36.hkl">
REM </olex2.extras>

WGHT    0.043800   12.443800
EXTI    0.002527
FVAR       0.54282
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02064    0.02494 =
         0.02760    0.00199   -0.00029   -0.00054
CS2   2    0.459528    0.250000    0.009583    10.50000    0.07937    0.05767 =
         0.08309    0.00000   -0.02738    0.00000
BR1   1   -0.297149    0.473134    0.202157    11.00000    0.04491    0.08884 =
         0.05123   -0.00436    0.02581   -0.00774
BR2   1   -0.002290    0.750000    0.053874    10.50000    0.09774    0.02232 =
         0.09373    0.00000   -0.01275    0.00000
HKLF 4




REM  CsPbBr3_0_36 in Pnma
REM R1 =  0.0365 for     201 Fo > 4sig(Fo)  and  0.0501 for all     268 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0436     12.5058

REM Highest difference peak  0.830,  deepest hole -0.814,  1-sigma level  0.169
Q1    1   0.2086  0.2500  0.1980  10.50000  0.05    0.83
Q2    1  -0.1176  0.7500 -0.0373  10.50000  0.05    0.66
Q3    1   0.2037  0.7500 -0.1922  10.50000  0.05    0.57
Q4    1  -0.2074  0.7500  0.2171  10.50000  0.05    0.57
;
_shelx_res_checksum              86126
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_68
_database_code_depnum_ccdc_archive 'CCDC 2060573'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.176(3)
_cell_length_b                   11.604(5)
_cell_length_c                   8.042(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     763.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    511
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.5410
_cell_measurement_theta_max      23.9000
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    43.402
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.68(3) GPa
(680000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.048
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.492
_diffrn_reflns_Laue_measured_fraction_max 0.418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2622
_diffrn_reflns_point_group_measured_fraction_full 0.492
_diffrn_reflns_point_group_measured_fraction_max 0.418
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.113
_diffrn_reflns_theta_min         3.082
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.492
_diffrn_measured_fraction_theta_max 0.418
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                259
_reflns_number_total             371
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.696
_refine_diff_density_min         -3.652
_refine_diff_density_rms         0.570
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1387P)²+23.7344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2493
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0284(11) Uani 1 2 d S . P . .
Cs2 Cs 0.4570(9) 0.250000 0.0115(6) 0.083(2) Uani 1 2 d S T P . .
Br1 Br -0.2983(6) 0.4700(5) 0.2003(7) 0.072(2) Uani 1 1 d . . . . .
Br2 Br -0.0010(10) 0.750000 0.0583(15) 0.089(3) Uani 1 2 d S T 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 0.0194(18) 0.022(3) 0.043(2) 0.0011(8) 0.0008(7) -0.0013(7)
Cs2 0.092(4) 0.052(6) 0.104(5) 0.000 -0.031(3) 0.000
Br1 0.050(4) 0.088(5) 0.078(4) 0.000(3) 0.035(3) -0.002(3)
Br2 0.118(9) 0.026(9) 0.123(7) 0.000 -0.027(5) 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 Cs2 4.732(6) . ?
Pb1 Cs2 4.732(6) 5_565 ?
Pb1 Br1 2.941(4) 6_656 ?
Pb1 Br1 2.943(4) 5_565 ?
Pb1 Br1 2.941(4) 2_464 ?
Pb1 Br1 2.943(4) . ?
Pb1 Br2 2.939(2) 5_565 ?
Pb1 Br2 2.939(2) . ?
Cs2 Pb1 4.732(6) 3_545 ?
Cs2 Cs2 5.606(7) 6_656 ?
Cs2 Cs2 5.606(7) 6_556 ?
Cs2 Br1 4.031(8) 6_656 ?
Cs2 Br1 3.892(7) 3_545 ?
Cs2 Br1 3.581(7) 1_655 ?
Cs2 Br1 4.031(8) 4 ?
Cs2 Br1 3.581(7) 7_665 ?
Cs2 Br1 3.892(7) 5_565 ?
Cs2 Br2 3.771(11) 5_565 ?
Cs2 Br2 3.662(13) 2_564 ?
Br1 Pb1 2.941(4) 2_465 ?
Br1 Cs2 4.031(8) 6_556 ?
Br1 Cs2 3.581(7) 1_455 ?
Br1 Cs2 3.892(7) 5_565 ?
Br2 Pb1 2.939(2) 3 ?
Br2 Cs2 3.771(11) 5_565 ?
Br2 Cs2 3.662(13) 2_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
Cs2 Pb1 Cs2 180.0 5_565 . ?
Br1 Pb1 Cs2 122.11(13) 6_656 5_565 ?
Br1 Pb1 Cs2 122.11(13) 2_464 . ?
Br1 Pb1 Cs2 124.83(14) . . ?
Br1 Pb1 Cs2 57.89(13) 2_464 5_565 ?
Br1 Pb1 Cs2 55.17(14) 5_565 . ?
Br1 Pb1 Cs2 55.17(14) . 5_565 ?
Br1 Pb1 Cs2 57.89(13) 6_656 . ?
Br1 Pb1 Cs2 124.83(14) 5_565 5_565 ?
Br1 Pb1 Br1 90.12(5) 2_464 5_565 ?
Br1 Pb1 Br1 89.88(5) 6_656 5_565 ?
Br1 Pb1 Br1 180.0 6_656 2_464 ?
Br1 Pb1 Br1 90.12(5) 6_656 . ?
Br1 Pb1 Br1 89.88(5) 2_464 . ?
Br1 Pb1 Br1 180.0 5_565 . ?
Br2 Pb1 Cs2 52.82(17) 5_565 . ?
Br2 Pb1 Cs2 127.18(17) . . ?
Br2 Pb1 Cs2 127.18(17) 5_565 5_565 ?
Br2 Pb1 Cs2 52.82(17) . 5_565 ?
Br2 Pb1 Br1 89.3(2) 5_565 2_464 ?
Br2 Pb1 Br1 88.4(2) . 5_565 ?
Br2 Pb1 Br1 90.7(2) . 2_464 ?
Br2 Pb1 Br1 91.6(2) . . ?
Br2 Pb1 Br1 89.3(2) . 6_656 ?
Br2 Pb1 Br1 88.4(2) 5_565 . ?
Br2 Pb1 Br1 90.7(2) 5_565 6_656 ?
Br2 Pb1 Br1 91.6(2) 5_565 5_565 ?
Br2 Pb1 Br2 180.0(3) 5_565 . ?
Pb1 Cs2 Pb1 75.63(12) 3_545 . ?
Pb1 Cs2 Cs2 126.11(9) . 6_656 ?
Pb1 Cs2 Cs2 55.77(4) 3_545 6_556 ?
Pb1 Cs2 Cs2 126.11(9) 3_545 6_656 ?
Pb1 Cs2 Cs2 55.77(4) . 6_556 ?
Cs2 Cs2 Cs2 93.65(15) 6_656 6_556 ?
Br1 Cs2 Pb1 89.45(16) 6_656 3_545 ?
Br1 Cs2 Pb1 38.18(8) 6_656 . ?
Br1 Cs2 Pb1 152.45(19) 1_655 3_545 ?
Br1 Cs2 Pb1 38.38(8) 3_545 3_545 ?
Br1 Cs2 Pb1 38.18(8) 4 3_545 ?
Br1 Cs2 Pb1 89.45(16) 4 . ?
Br1 Cs2 Pb1 152.45(19) 7_665 . ?
Br1 Cs2 Pb1 90.71(11) 7_665 3_545 ?
Br1 Cs2 Pb1 103.89(17) 3_545 . ?
Br1 Cs2 Pb1 103.89(17) 5_565 3_545 ?
Br1 Cs2 Pb1 38.38(8) 5_565 . ?
Br1 Cs2 Pb1 90.71(11) 1_655 . ?
Br1 Cs2 Cs2 45.78(12) 1_655 6_656 ?
Br1 Cs2 Cs2 93.22(11) 5_565 6_556 ?
Br1 Cs2 Cs2 96.74(17) 7_665 6_556 ?
Br1 Cs2 Cs2 45.78(12) 7_665 6_656 ?
Br1 Cs2 Cs2 39.54(11) 4 6_556 ?
Br1 Cs2 Cs2 122.86(13) 3_545 6_656 ?
Br1 Cs2 Cs2 93.22(11) 3_545 6_556 ?
Br1 Cs2 Cs2 89.10(12) 6_656 6_656 ?
Br1 Cs2 Cs2 39.54(11) 6_656 6_556 ?
Br1 Cs2 Cs2 89.10(12) 4 6_656 ?
Br1 Cs2 Cs2 96.74(17) 1_655 6_556 ?
Br1 Cs2 Cs2 122.86(13) 5_565 6_656 ?
Br1 Cs2 Br1 113.2(2) 3_545 5_565 ?
Br1 Cs2 Br1 165.3(2) 1_655 3_545 ?
Br1 Cs2 Br1 127.4(2) 3_545 6_656 ?
Br1 Cs2 Br1 63.26(8) 5_565 6_656 ?
Br1 Cs2 Br1 119.81(15) 7_665 6_656 ?
Br1 Cs2 Br1 119.81(15) 1_655 4 ?
Br1 Cs2 Br1 127.4(2) 5_565 4 ?
Br1 Cs2 Br1 77.09(16) 7_665 3_545 ?
Br1 Cs2 Br1 66.06(10) 1_655 6_656 ?
Br1 Cs2 Br1 77.09(16) 1_655 5_565 ?
Br1 Cs2 Br1 165.3(2) 7_665 5_565 ?
Br1 Cs2 Br1 90.9(2) 1_655 7_665 ?
Br1 Cs2 Br1 63.26(8) 3_545 4 ?
Br1 Cs2 Br1 66.06(10) 7_665 4 ?
Br1 Cs2 Br1 78.6(2) 6_656 4 ?
Br1 Cs2 Br2 127.99(18) 7_665 5_565 ?
Br1 Cs2 Br2 127.99(18) 1_655 5_565 ?
Br1 Cs2 Br2 111.53(19) 7_665 2_564 ?
Br1 Cs2 Br2 111.53(19) 1_655 2_564 ?
Br2 Cs2 Pb1 38.38(7) 5_565 3_545 ?
Br2 Cs2 Pb1 38.38(7) 5_565 . ?
Br2 Cs2 Pb1 93.32(14) 2_564 . ?
Br2 Cs2 Pb1 93.32(14) 2_564 3_545 ?
Br2 Cs2 Cs2 145.4(3) 5_565 6_656 ?
Br2 Cs2 Cs2 127.5(2) 2_564 6_656 ?
Br2 Cs2 Cs2 138.80(18) 2_564 6_556 ?
Br2 Cs2 Cs2 51.74(19) 5_565 6_556 ?
Br2 Cs2 Br1 66.25(11) 2_564 5_565 ?
Br2 Cs2 Br1 128.54(15) 2_564 6_656 ?
Br2 Cs2 Br1 64.75(19) 5_565 6_656 ?
Br2 Cs2 Br1 66.74(15) 5_565 5_565 ?
Br2 Cs2 Br1 64.75(19) 5_565 4 ?
Br2 Cs2 Br1 66.74(15) 5_565 3_545 ?
Br2 Cs2 Br1 66.25(11) 2_564 3_545 ?
Br2 Cs2 Br1 128.54(15) 2_564 4 ?
Br2 Cs2 Br2 87.1(2) 2_564 5_565 ?
Pb1 Br1 Pb1 154.0(3) 2_465 . ?
Pb1 Br1 Cs2 94.17(17) 2_465 5_565 ?
Pb1 Br1 Cs2 83.93(15) 2_465 6_556 ?
Pb1 Br1 Cs2 86.45(17) . 5_565 ?
Pb1 Br1 Cs2 96.81(17) 2_465 1_455 ?
Pb1 Br1 Cs2 108.4(2) . 1_455 ?
Pb1 Br1 Cs2 87.73(16) . 6_556 ?
Cs2 Br1 Cs2 94.68(16) 1_455 6_556 ?
Cs2 Br1 Cs2 162.4(2) 5_565 6_556 ?
Cs2 Br1 Cs2 102.91(16) 1_455 5_565 ?
Pb1 Br2 Pb1 161.6(5) . 3 ?
Pb1 Br2 Cs2 88.79(16) . 5_565 ?
Pb1 Br2 Cs2 88.79(16) 3 5_565 ?
Pb1 Br2 Cs2 99.1(2) 3 2_565 ?
Pb1 Br2 Cs2 99.1(2) . 2_565 ?
Cs2 Br2 Cs2 104.2(3) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_68 in Pnma
 cspbbr3_0_68.res created by SHELXL-2016/4 at 15:15:27 on 26-Jan-2021
REM Pnma (#62 with fixed user cell (not necessary: std = user cell)
CELL 0.71073 8.176142 11.604266 8.041746 90 90 90
ZERR 4 0.002967 0.005357 0.003164 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_68.hkl">
REM </olex2.extras>

WGHT    0.138700   23.734402
FVAR       0.51365
PB1   3    0.000000    0.500000    0.000000    10.50000    0.01942    0.02240 =
         0.04342    0.00107    0.00084   -0.00133
CS2   2    0.457040    0.250000    0.011532    10.50000    0.09171    0.05207 =
         0.10380    0.00000   -0.03076    0.00000
BR1   1   -0.298306    0.469965    0.200257    11.00000    0.05044    0.08787 =
         0.07790   -0.00037    0.03502   -0.00202
BR2   1   -0.000970    0.750000    0.058317    10.50000    0.11750    0.02625 =
         0.12323    0.00000   -0.02681    0.00000
HKLF 4




REM  CsPbBr3_0_68 in Pnma
REM R1 =  0.0815 for     259 Fo > 4sig(Fo)  and  0.1096 for all     371 data
REM     28 parameters refined using      0 restraints

END

WGHT      0.1345     33.0550

REM Highest difference peak  2.696,  deepest hole -3.652,  1-sigma level  0.570
Q1    1   0.5018  0.3242 -0.0121  11.00000  0.05    2.70
Q2    1  -0.1051  0.7500 -0.0073  10.50000  0.05    2.68
Q3    1   0.1034  0.7500 -0.0020  10.50000  0.05    2.17
Q4    1  -0.2272  0.5123  0.2858  11.00000  0.05    2.02
;
_shelx_res_checksum              67737
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_19
_database_code_depnum_ccdc_archive 'CCDC 2060568'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.2207(9)
_cell_length_b                   11.6891(17)
_cell_length_c                   8.1645(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     784.54(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.4760
_cell_measurement_theta_max      26.7880
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    41.237
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.19(3) GPa
(190000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.909
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.499
_diffrn_reflns_Laue_measured_fraction_max 0.417
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2906
_diffrn_reflns_point_group_measured_fraction_full 0.499
_diffrn_reflns_point_group_measured_fraction_max 0.417
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.234
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.417
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                318
_reflns_number_total             383
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²+17.6973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0235(6) Uani 1 2 d S . P . .
Cs2 Cs 0.4668(5) 0.250000 0.0078(3) 0.0796(11) Uani 1 2 d S T P . .
Br1 Br -0.2938(4) 0.4736(3) 0.2051(3) 0.0663(12) Uani 1 1 d . . . . .
Br2 Br -0.0037(5) 0.750000 0.0507(7) 0.0790(17) Uani 1 2 d S T 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 0.0241(10) 0.0195(12) 0.0269(10) 0.0011(4) 0.0002(4) -0.0007(4)
Cs2 0.089(2) 0.062(3) 0.087(3) 0.000 -0.0288(14) 0.000
Br1 0.051(2) 0.088(3) 0.059(2) -0.0059(14) 0.0297(14) -0.0086(15)
Br2 0.113(5) 0.022(4) 0.101(4) 0.000 -0.013(2) 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 Br1 2.955(2) 5_565 ?
Pb1 Br1 2.960(2) 2_464 ?
Pb1 Br1 2.955(2) . ?
Pb1 Br1 2.960(2) 6_656 ?
Pb1 Br2 2.9516(9) . ?
Pb1 Br2 2.9516(9) 5_565 ?
Cs2 Cs2 5.704(4) 6_656 ?
Cs2 Cs2 5.704(4) 6_556 ?
Cs2 Br1 4.113(4) 4 ?
Cs2 Br1 4.113(4) 6_656 ?
Cs2 Br1 3.934(4) 3_545 ?
Cs2 Br1 3.647(4) 7_665 ?
Cs2 Br1 3.647(4) 1_655 ?
Cs2 Br1 3.934(4) 5_565 ?
Cs2 Br2 3.836(6) 5_565 ?
Cs2 Br2 3.744(6) 2_564 ?
Br1 Pb1 2.960(2) 2_465 ?
Br1 Cs2 4.113(5) 6_556 ?
Br1 Cs2 3.647(4) 1_455 ?
Br1 Cs2 3.934(4) 5_565 ?
Br2 Pb1 2.9516(10) 3 ?
Br2 Cs2 3.836(6) 5_565 ?
Br2 Cs2 3.744(6) 2_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
Br1 Pb1 Br1 180.0 5_565 . ?
Br1 Pb1 Br1 90.22(2) 5_565 6_656 ?
Br1 Pb1 Br1 90.22(2) . 2_464 ?
Br1 Pb1 Br1 89.78(2) . 6_656 ?
Br1 Pb1 Br1 89.78(2) 5_565 2_464 ?
Br1 Pb1 Br1 180.00(13) 2_464 6_656 ?
Br2 Pb1 Br1 90.87(12) 5_565 5_565 ?
Br2 Pb1 Br1 90.29(11) 5_565 6_656 ?
Br2 Pb1 Br1 90.29(11) . 2_464 ?
Br2 Pb1 Br1 90.87(12) . . ?
Br2 Pb1 Br1 89.13(12) . 5_565 ?
Br2 Pb1 Br1 89.13(12) 5_565 . ?
Br2 Pb1 Br1 89.71(11) . 6_656 ?
Br2 Pb1 Br1 89.71(11) 5_565 2_464 ?
Br2 Pb1 Br2 180.0 . 5_565 ?
Cs2 Cs2 Cs2 92.21(8) 6_656 6_556 ?
Br1 Cs2 Cs2 39.61(6) 4 6_556 ?
Br1 Cs2 Cs2 94.74(9) 1_655 6_556 ?
Br1 Cs2 Cs2 88.87(6) 6_656 6_656 ?
Br1 Cs2 Cs2 92.63(5) 5_565 6_556 ?
Br1 Cs2 Cs2 92.63(5) 3_545 6_556 ?
Br1 Cs2 Cs2 45.96(6) 1_655 6_656 ?
Br1 Cs2 Cs2 88.87(6) 4 6_656 ?
Br1 Cs2 Cs2 45.96(6) 7_665 6_656 ?
Br1 Cs2 Cs2 94.74(9) 7_665 6_556 ?
Br1 Cs2 Cs2 124.53(6) 3_545 6_656 ?
Br1 Cs2 Cs2 124.53(6) 5_565 6_656 ?
Br1 Cs2 Cs2 39.61(6) 6_656 6_556 ?
Br1 Cs2 Br1 91.57(13) 1_655 7_665 ?
Br1 Cs2 Br1 119.01(8) 1_655 4 ?
Br1 Cs2 Br1 125.84(10) 3_545 6_656 ?
Br1 Cs2 Br1 78.56(8) 1_655 5_565 ?
Br1 Cs2 Br1 78.56(8) 7_665 3_545 ?
Br1 Cs2 Br1 168.14(12) 7_665 5_565 ?
Br1 Cs2 Br1 62.72(4) 5_565 6_656 ?
Br1 Cs2 Br1 168.14(12) 1_655 3_545 ?
Br1 Cs2 Br1 62.72(4) 3_545 4 ?
Br1 Cs2 Br1 64.77(5) 1_655 6_656 ?
Br1 Cs2 Br1 119.01(8) 7_665 6_656 ?
Br1 Cs2 Br1 125.84(10) 5_565 4 ?
Br1 Cs2 Br1 78.93(11) 6_656 4 ?
Br1 Cs2 Br1 110.38(12) 3_545 5_565 ?
Br1 Cs2 Br1 64.77(5) 7_665 4 ?
Br1 Cs2 Br2 113.36(10) 1_655 2_564 ?
Br1 Cs2 Br2 126.19(10) 1_655 5_565 ?
Br1 Cs2 Br2 126.19(10) 7_665 5_565 ?
Br1 Cs2 Br2 113.36(10) 7_665 2_564 ?
Br2 Cs2 Cs2 129.24(10) 2_564 6_656 ?
Br2 Cs2 Cs2 51.05(9) 5_565 6_556 ?
Br2 Cs2 Cs2 138.55(9) 2_564 6_556 ?
Br2 Cs2 Cs2 143.26(12) 5_565 6_656 ?
Br2 Cs2 Br1 127.61(8) 2_564 6_656 ?
Br2 Cs2 Br1 63.53(9) 5_565 4 ?
Br2 Cs2 Br1 127.61(8) 2_564 4 ?
Br2 Cs2 Br1 63.53(9) 5_565 6_656 ?
Br2 Cs2 Br1 65.57(7) 5_565 5_565 ?
Br2 Cs2 Br1 65.73(6) 2_564 3_545 ?
Br2 Cs2 Br1 65.57(7) 5_565 3_545 ?
Br2 Cs2 Br1 65.73(6) 2_564 5_565 ?
Br2 Cs2 Br2 87.50(11) 2_564 5_565 ?
Pb1 Br1 Pb1 156.63(13) . 2_465 ?
Pb1 Br1 Cs2 93.84(9) 2_465 5_565 ?
Pb1 Br1 Cs2 105.39(10) . 1_455 ?
Pb1 Br1 Cs2 87.91(9) . 6_556 ?
Pb1 Br1 Cs2 97.17(9) 2_465 1_455 ?
Pb1 Br1 Cs2 87.67(9) . 5_565 ?
Pb1 Br1 Cs2 84.32(8) 2_465 6_556 ?
Cs2 Br1 Cs2 101.44(8) 1_455 5_565 ?
Cs2 Br1 Cs2 164.14(10) 5_565 6_556 ?
Cs2 Br1 Cs2 94.43(8) 1_455 6_556 ?
Pb1 Br2 Pb1 163.8(2) . 3 ?
Pb1 Br2 Cs2 97.99(11) 3 2_565 ?
Pb1 Br2 Cs2 89.59(8) 3 5_565 ?
Pb1 Br2 Cs2 89.59(8) . 5_565 ?
Pb1 Br2 Cs2 97.99(11) . 2_565 ?
Cs2 Br2 Cs2 101.81(16) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_19 in Pnma
 cspbbr3_0_19.res created by SHELXL-2016/4 at 13:53:43 on 26-Jan-2021
REM Pnma (#62 with fixed user cell (not necessary: std = user cell)
CELL 0.71073 8.220657 11.689088 8.164471 90 90 90
ZERR 4 0.000876 0.001743 0.000853 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_19.hkl">
REM </olex2.extras>

WGHT    0.057700   17.697300
EXTI    0.002776
FVAR       0.69729
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02415    0.01948 =
         0.02693    0.00109    0.00022   -0.00067
CS2   2    0.466759    0.250000    0.007809    10.50000    0.08939    0.06217 =
         0.08729    0.00000   -0.02876    0.00000
BR1   1   -0.293806    0.473641    0.205139    11.00000    0.05128    0.08818 =
         0.05943   -0.00590    0.02973   -0.00858
BR2   1   -0.003734    0.750000    0.050713    10.50000    0.11326    0.02239 =
         0.10130    0.00000   -0.01330    0.00000
HKLF 4




REM  CsPbBr3_0_19 in Pnma
REM R1 =  0.0429 for     318 Fo > 4sig(Fo)  and  0.0529 for all     383 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0572     18.2466

REM Highest difference peak  1.558,  deepest hole -1.049,  1-sigma level  0.260
Q1    1  -0.1103  0.7500 -0.0744  10.50000  0.05    1.56
Q2    1   0.5193  0.2500 -0.1001  10.50000  0.05    1.14
Q3    1   0.5230  0.2500  0.0901  10.50000  0.05    1.12
Q4    1  -0.2411  0.5209  0.2557  11.00000  0.05    1.11
;
_shelx_res_checksum              87774
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_1_30
_database_code_depnum_ccdc_archive 'CCDC 2060575'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.1815(6)
_cell_length_b                   11.5469(7)
_cell_length_c                   7.828(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     739.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      1.7610
_cell_measurement_theta_max      25.7020
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    43.749
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 1.30(3) GPa
(1300000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.189
_diffrn_reflns_Laue_measured_fraction_max 0.169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2159
_diffrn_reflns_point_group_measured_fraction_full 0.189
_diffrn_reflns_point_group_measured_fraction_max 0.169
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.872
_diffrn_reflns_theta_min         3.529
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.189
_diffrn_measured_fraction_theta_max 0.169
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                116
_reflns_number_total             141
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0516P)²+13.3669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.046(10) Uani 1 2 d S . P . .
Cs2 Cs 0.4376(6) 0.250000 0.023(5) 0.18(3) Uani 1 2 d S T P . .
Br1 Br -0.3056(4) 0.4679(3) 0.191(2) 0.101(14) Uani 1 1 d . . . . .
Br2 Br -0.0036(11) 0.750000 0.067(6) 0.17(5) Uani 1 2 d S T 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 0.0235(8) 0.0271(9) 0.09(3) 0.0025(18) -0.0001(18) -0.0021(4)
Cs2 0.071(3) 0.049(2) 0.41(10) 0.000 -0.028(11) 0.000
Br1 0.0426(14) 0.070(2) 0.19(4) 0.001(8) 0.015(5) -0.0033(14)
Br2 0.096(6) 0.025(3) 0.38(16) 0.000 0.00(2) 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 Cs2 4.602(4) . ?
Pb1 Cs2 4.602(4) 5_565 ?
Pb1 Br1 2.937(9) . ?
Pb1 Br1 2.918(14) 2_464 ?
Pb1 Br1 2.918(14) 6_656 ?
Pb1 Br1 2.937(9) 5_565 ?
Pb1 Br2 2.934(9) . ?
Pb1 Br2 2.934(9) 5_565 ?
Cs2 Pb1 4.602(4) 3_545 ?
Cs2 Cs2 5.42(5) 6_656 ?
Cs2 Cs2 5.42(5) 6_556 ?
Cs2 Br1 3.91(2) 6_656 ?
Cs2 Br1 3.817(18) 3_545 ?
Cs2 Br1 3.533(16) 1_655 ?
Cs2 Br1 3.91(2) 4 ?
Cs2 Br1 3.533(16) 7_665 ?
Cs2 Br1 3.817(18) 5_565 ?
Cs2 Br2 3.62(2) 5_565 ?
Cs2 Br2 3.61(3) 2_564 ?
Br1 Pb1 2.918(14) 2_465 ?
Br1 Cs2 3.91(2) 6_556 ?
Br1 Cs2 3.533(16) 1_455 ?
Br1 Cs2 3.817(18) 5_565 ?
Br2 Pb1 2.934(9) 3 ?
Br2 Cs2 3.62(2) 5_565 ?
Br2 Cs2 3.61(3) 2_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
Cs2 Pb1 Cs2 180.0 5_565 . ?
Br1 Pb1 Cs2 122.4(5) 6_656 5_565 ?
Br1 Pb1 Cs2 122.4(5) 2_464 . ?
Br1 Pb1 Cs2 55.7(3) 5_565 . ?
Br1 Pb1 Cs2 57.6(5) 2_464 5_565 ?
Br1 Pb1 Cs2 124.3(3) . . ?
Br1 Pb1 Cs2 124.3(3) 5_565 5_565 ?
Br1 Pb1 Cs2 57.6(5) 6_656 . ?
Br1 Pb1 Cs2 55.7(3) . 5_565 ?
Br1 Pb1 Br1 88.51(11) 6_656 5_565 ?
Br1 Pb1 Br1 180.0 6_656 2_464 ?
Br1 Pb1 Br1 88.51(11) 2_464 . ?
Br1 Pb1 Br1 91.49(11) 2_464 5_565 ?
Br1 Pb1 Br1 180.0 . 5_565 ?
Br1 Pb1 Br1 91.49(11) 6_656 . ?
Br1 Pb1 Br2 91.0(8) 6_656 5_565 ?
Br1 Pb1 Br2 89.0(8) 6_656 . ?
Br1 Pb1 Br2 89.0(8) 2_464 5_565 ?
Br1 Pb1 Br2 91.0(8) 2_464 . ?
Br2 Pb1 Cs2 51.8(4) 5_565 . ?
Br2 Pb1 Cs2 128.2(4) 5_565 5_565 ?
Br2 Pb1 Cs2 51.8(4) . 5_565 ?
Br2 Pb1 Cs2 128.2(4) . . ?
Br2 Pb1 Br1 88.6(5) 5_565 . ?
Br2 Pb1 Br1 91.4(5) . . ?
Br2 Pb1 Br1 91.4(5) 5_565 5_565 ?
Br2 Pb1 Br1 88.6(5) . 5_565 ?
Br2 Pb1 Br2 180.0 5_565 . ?
Pb1 Cs2 Pb1 77.69(8) 3_545 . ?
Pb1 Cs2 Cs2 127.7(7) . 6_656 ?
Pb1 Cs2 Cs2 55.84(3) 3_545 6_556 ?
Pb1 Cs2 Cs2 127.7(7) 3_545 6_656 ?
Pb1 Cs2 Cs2 55.84(3) . 6_556 ?
Cs2 Cs2 Cs2 97.9(12) 6_656 6_556 ?
Br1 Cs2 Pb1 91.7(3) 6_656 3_545 ?
Br1 Cs2 Pb1 39.0(2) 6_656 . ?
Br1 Cs2 Pb1 39.0(2) 4 3_545 ?
Br1 Cs2 Pb1 39.46(13) 3_545 3_545 ?
Br1 Cs2 Pb1 91.73(17) 1_655 . ?
Br1 Cs2 Pb1 91.7(3) 4 . ?
Br1 Cs2 Pb1 157.5(9) 7_665 . ?
Br1 Cs2 Pb1 91.73(17) 7_665 3_545 ?
Br1 Cs2 Pb1 107.4(3) 3_545 . ?
Br1 Cs2 Pb1 107.4(3) 5_565 3_545 ?
Br1 Cs2 Pb1 39.46(13) 5_565 . ?
Br1 Cs2 Pb1 157.5(9) 1_655 3_545 ?
Br1 Cs2 Cs2 46.1(3) 1_655 6_656 ?
Br1 Cs2 Cs2 94.26(18) 5_565 6_556 ?
Br1 Cs2 Cs2 101.7(9) 7_665 6_556 ?
Br1 Cs2 Cs2 46.1(3) 7_665 6_656 ?
Br1 Cs2 Cs2 40.6(3) 4 6_556 ?
Br1 Cs2 Cs2 120.1(2) 3_545 6_656 ?
Br1 Cs2 Cs2 94.26(18) 3_545 6_556 ?
Br1 Cs2 Cs2 90.4(8) 6_656 6_656 ?
Br1 Cs2 Cs2 40.6(3) 6_656 6_556 ?
Br1 Cs2 Cs2 90.4(8) 4 6_656 ?
Br1 Cs2 Cs2 101.7(9) 1_655 6_556 ?
Br1 Cs2 Cs2 120.1(2) 5_565 6_656 ?
Br1 Cs2 Br1 117.1(9) 3_545 5_565 ?
Br1 Cs2 Br1 159.9(3) 1_655 3_545 ?
Br1 Cs2 Br1 131.0(2) 3_545 6_656 ?
Br1 Cs2 Br1 63.80(8) 5_565 6_656 ?
Br1 Cs2 Br1 123.1(10) 7_665 6_656 ?
Br1 Cs2 Br1 123.1(10) 1_655 4 ?
Br1 Cs2 Br1 131.0(2) 5_565 4 ?
Br1 Cs2 Br1 90.8(5) 1_655 7_665 ?
Br1 Cs2 Br1 68.3(4) 1_655 6_656 ?
Br1 Cs2 Br1 74.0(3) 1_655 5_565 ?
Br1 Cs2 Br1 159.9(3) 7_665 5_565 ?
Br1 Cs2 Br1 68.3(4) 7_665 4 ?
Br1 Cs2 Br1 63.80(8) 3_545 4 ?
Br1 Cs2 Br1 74.0(3) 7_665 3_545 ?
Br1 Cs2 Br1 80.0(6) 6_656 4 ?
Br1 Cs2 Br2 131.0(5) 7_665 5_565 ?
Br1 Cs2 Br2 131.0(5) 1_655 5_565 ?
Br1 Cs2 Br2 106.3(6) 7_665 2_564 ?
Br1 Cs2 Br2 106.3(6) 1_655 2_564 ?
Br2 Cs2 Pb1 39.59(15) 5_565 3_545 ?
Br2 Cs2 Pb1 39.59(15) 5_565 . ?
Br2 Cs2 Pb1 94.5(5) 2_564 . ?
Br2 Cs2 Pb1 94.5(5) 2_564 3_545 ?
Br2 Cs2 Cs2 150.1(19) 5_565 6_656 ?
Br2 Cs2 Cs2 122.4(6) 2_564 6_656 ?
Br2 Cs2 Cs2 139.6(6) 2_564 6_556 ?
Br2 Cs2 Cs2 52.2(8) 5_565 6_556 ?
Br2 Cs2 Br1 67.0(5) 2_564 5_565 ?
Br2 Cs2 Br1 130.0(5) 2_564 6_656 ?
Br2 Cs2 Br1 67.2(7) 5_565 6_656 ?
Br2 Cs2 Br1 68.7(5) 5_565 5_565 ?
Br2 Cs2 Br1 67.2(7) 5_565 4 ?
Br2 Cs2 Br1 68.7(5) 5_565 3_545 ?
Br2 Cs2 Br1 67.0(5) 2_564 3_545 ?
Br2 Cs2 Br1 130.0(5) 2_564 4 ?
Br2 Cs2 Br2 87.4(13) 2_564 5_565 ?
Pb1 Br1 Pb1 150.5(4) 2_465 . ?
Pb1 Br1 Cs2 95.8(5) 2_465 5_565 ?
Pb1 Br1 Cs2 83.3(5) 2_465 6_556 ?
Pb1 Br1 Cs2 84.8(4) . 5_565 ?
Pb1 Br1 Cs2 94.3(5) 2_465 1_455 ?
Pb1 Br1 Cs2 114.0(6) . 1_455 ?
Pb1 Br1 Cs2 86.6(3) . 6_556 ?
Cs2 Br1 Cs2 93.3(5) 1_455 6_556 ?
Cs2 Br1 Cs2 160.6(5) 5_565 6_556 ?
Cs2 Br1 Cs2 106.0(3) 1_455 5_565 ?
Pb1 Br2 Pb1 159.4(19) . 3 ?
Pb1 Br2 Cs2 88.6(5) . 5_565 ?
Pb1 Br2 Cs2 88.6(5) 3 5_565 ?
Pb1 Br2 Cs2 100.1(10) 3 2_565 ?
Pb1 Br2 Cs2 100.1(10) . 2_565 ?
Cs2 Br2 Cs2 109.8(14) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_1_30 in Pnma
 cspbbr3_1_30.res created by SHELXL-2016/4 at 08:47:39 on 18-Feb-2021
CELL 0.71073 8.181514 11.546855 7.827725 90 90 90
ZERR 4 0.000594 0.000743 0.004251 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
CONF
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_1_30.hkl">
REM </olex2.extras>

WGHT    0.051600   13.366900
FVAR       0.51063
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02349    0.02705 =
         0.08657    0.00252   -0.00009   -0.00206
CS2   2    0.437587    0.250000    0.022614    10.50000    0.07136    0.04894 =
         0.41213    0.00000   -0.02813    0.00000
BR1   1   -0.305590    0.467923    0.191055    11.00000    0.04256    0.06978 =
         0.19131    0.00138    0.01537   -0.00332
BR2   1   -0.003576    0.750000    0.067037    10.50000    0.09645    0.02516 =
         0.38127    0.00000   -0.00409    0.00000
HKLF 4




REM  CsPbBr3_1_30 in Pnma
REM R1 =  0.0323 for     116 Fo > 4sig(Fo)  and  0.0396 for all     141 data
REM     28 parameters refined using      0 restraints

END

WGHT      0.0531     13.1570

REM Highest difference peak  0.548,  deepest hole -0.650,  1-sigma level  0.182
Q1    1   0.5038  0.3344  0.0024  11.00000  0.05    0.55
Q2    1   0.3878  0.3734  0.1632  11.00000  0.05    0.41
Q3    1  -0.2684  0.4007  0.1431  11.00000  0.05    0.40
Q4    1  -0.2993  0.5879  0.0532  11.00000  0.05    0.35
;
_shelx_res_checksum              53526
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_51
_database_code_depnum_ccdc_archive 'CCDC 2060572'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.1949(11)
_cell_length_b                   11.649(2)
_cell_length_c                   8.0649(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     769.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.5530
_cell_measurement_theta_max      25.9220
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    42.021
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.51(3) GPa
(510000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.489
_diffrn_reflns_Laue_measured_fraction_max 0.394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2854
_diffrn_reflns_point_group_measured_fraction_full 0.489
_diffrn_reflns_point_group_measured_fraction_max 0.394
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         3.072
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.489
_diffrn_measured_fraction_theta_max 0.394
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                290
_reflns_number_total             369
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+19.7402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0237(6) Uani 1 2 d S . P . .
Cs2 Cs 0.4590(5) 0.250000 0.0102(4) 0.0733(12) Uani 1 2 d S T P . .
Br1 Br -0.2977(4) 0.4710(3) 0.2006(4) 0.0607(12) Uani 1 1 d . . . . .
Br2 Br -0.0021(6) 0.750000 0.0545(8) 0.0759(18) Uani 1 2 d S T 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 0.0187(10) 0.0255(14) 0.0268(11) 0.0014(5) 0.0005(5) -0.0014(5)
Cs2 0.084(3) 0.056(4) 0.080(3) 0.000 -0.0279(16) 0.000
Br1 0.046(2) 0.085(3) 0.051(2) -0.0040(16) 0.0285(15) -0.0063(17)
Br2 0.106(5) 0.026(5) 0.096(4) 0.000 -0.021(3) 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 Br1 2.947(3) 5_565 ?
Pb1 Br1 2.948(3) 2_464 ?
Pb1 Br1 2.947(3) . ?
Pb1 Br1 2.948(3) 6_656 ?
Pb1 Br2 2.9453(11) 5_565 ?
Pb1 Br2 2.9453(11) . ?
Cs2 Cs2 5.635(4) 6_656 ?
Cs2 Cs2 5.635(4) 6_556 ?
Cs2 Br1 4.061(5) 4 ?
Cs2 Br1 4.061(5) 6_656 ?
Cs2 Br1 3.899(4) 3_545 ?
Cs2 Br1 3.600(4) 7_665 ?
Cs2 Br1 3.600(4) 1_655 ?
Cs2 Br1 3.899(4) 5_565 ?
Cs2 Br2 3.780(7) 5_565 ?
Cs2 Br2 3.692(7) 2_564 ?
Br1 Pb1 2.948(3) 2_465 ?
Br1 Cs2 4.061(5) 6_556 ?
Br1 Cs2 3.600(4) 1_455 ?
Br1 Cs2 3.899(4) 5_565 ?
Br2 Pb1 2.9453(11) 3 ?
Br2 Cs2 3.780(7) 5_565 ?
Br2 Cs2 3.692(7) 2_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
Br1 Pb1 Br1 180.0 5_565 . ?
Br1 Pb1 Br1 89.85(3) 5_565 6_656 ?
Br1 Pb1 Br1 89.85(3) . 2_464 ?
Br1 Pb1 Br1 90.15(3) . 6_656 ?
Br1 Pb1 Br1 90.15(3) 5_565 2_464 ?
Br1 Pb1 Br1 180.00(15) 2_464 6_656 ?
Br2 Pb1 Br1 88.49(14) . 5_565 ?
Br2 Pb1 Br1 89.67(13) . 6_656 ?
Br2 Pb1 Br1 89.67(13) 5_565 2_464 ?
Br2 Pb1 Br1 88.48(14) 5_565 . ?
Br2 Pb1 Br1 91.51(14) 5_565 5_565 ?
Br2 Pb1 Br1 91.51(14) . . ?
Br2 Pb1 Br1 90.33(13) 5_565 6_656 ?
Br2 Pb1 Br1 90.33(13) . 2_464 ?
Br2 Pb1 Br2 180.0 5_565 . ?
Cs2 Cs2 Cs2 93.30(9) 6_656 6_556 ?
Br1 Cs2 Cs2 39.57(6) 4 6_556 ?
Br1 Cs2 Cs2 96.30(10) 1_655 6_556 ?
Br1 Cs2 Cs2 89.00(8) 6_656 6_656 ?
Br1 Cs2 Cs2 93.03(6) 5_565 6_556 ?
Br1 Cs2 Cs2 93.03(6) 3_545 6_556 ?
Br1 Cs2 Cs2 45.93(7) 1_655 6_656 ?
Br1 Cs2 Cs2 89.00(8) 4 6_656 ?
Br1 Cs2 Cs2 45.93(7) 7_665 6_656 ?
Br1 Cs2 Cs2 96.30(10) 7_665 6_556 ?
Br1 Cs2 Cs2 123.09(7) 3_545 6_656 ?
Br1 Cs2 Cs2 123.09(7) 5_565 6_656 ?
Br1 Cs2 Cs2 39.57(6) 6_656 6_556 ?
Br1 Cs2 Br1 91.31(14) 1_655 7_665 ?
Br1 Cs2 Br1 119.69(9) 1_655 4 ?
Br1 Cs2 Br1 127.11(11) 3_545 6_656 ?
Br1 Cs2 Br1 77.15(9) 1_655 5_565 ?
Br1 Cs2 Br1 77.15(9) 7_665 3_545 ?
Br1 Cs2 Br1 165.90(12) 7_665 5_565 ?
Br1 Cs2 Br1 63.02(4) 5_565 6_656 ?
Br1 Cs2 Br1 165.90(12) 1_655 3_545 ?
Br1 Cs2 Br1 63.02(4) 3_545 4 ?
Br1 Cs2 Br1 65.70(6) 1_655 6_656 ?
Br1 Cs2 Br1 119.69(9) 7_665 6_656 ?
Br1 Cs2 Br1 127.11(11) 5_565 4 ?
Br1 Cs2 Br1 78.68(12) 6_656 4 ?
Br1 Cs2 Br1 112.94(13) 3_545 5_565 ?
Br1 Cs2 Br1 65.70(6) 7_665 4 ?
Br1 Cs2 Br2 111.82(11) 1_655 2_564 ?
Br1 Cs2 Br2 127.39(10) 1_655 5_565 ?
Br1 Cs2 Br2 127.39(10) 7_665 5_565 ?
Br1 Cs2 Br2 111.82(11) 7_665 2_564 ?
Br2 Cs2 Cs2 127.86(12) 2_564 6_656 ?
Br2 Cs2 Cs2 51.28(10) 5_565 6_556 ?
Br2 Cs2 Cs2 138.84(11) 2_564 6_556 ?
Br2 Cs2 Cs2 144.58(14) 5_565 6_656 ?
Br2 Cs2 Br1 128.40(9) 2_564 6_656 ?
Br2 Cs2 Br1 64.29(10) 5_565 4 ?
Br2 Cs2 Br1 128.40(9) 2_564 4 ?
Br2 Cs2 Br1 64.29(10) 5_565 6_656 ?
Br2 Cs2 Br1 66.68(8) 5_565 5_565 ?
Br2 Cs2 Br1 66.31(7) 2_564 3_545 ?
Br2 Cs2 Br1 66.68(8) 5_565 3_545 ?
Br2 Cs2 Br1 66.31(7) 2_564 5_565 ?
Br2 Cs2 Br2 87.56(12) 2_564 5_565 ?
Pb1 Br1 Pb1 154.43(14) . 2_465 ?
Pb1 Br1 Cs2 94.08(10) 2_465 5_565 ?
Pb1 Br1 Cs2 107.82(11) . 1_455 ?
Pb1 Br1 Cs2 87.65(10) . 6_556 ?
Pb1 Br1 Cs2 96.89(10) 2_465 1_455 ?
Pb1 Br1 Cs2 86.88(10) . 5_565 ?
Pb1 Br1 Cs2 83.89(9) 2_465 6_556 ?
Cs2 Br1 Cs2 102.85(9) 1_455 5_565 ?
Cs2 Br1 Cs2 162.65(11) 5_565 6_556 ?
Cs2 Br1 Cs2 94.50(10) 1_455 6_556 ?
Pb1 Br2 Pb1 162.8(3) . 3 ?
Pb1 Br2 Cs2 98.51(12) 3 2_565 ?
Pb1 Br2 Cs2 89.15(10) 3 5_565 ?
Pb1 Br2 Cs2 89.15(10) . 5_565 ?
Pb1 Br2 Cs2 98.51(12) . 2_565 ?
Cs2 Br2 Cs2 103.43(18) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_51 in Pnma
 cspbbr3_0_51.res created by SHELXL-2016/4 at 08:49:55 on 18-Feb-2021
REM Pnma (#62 with fixed user cell (not necessary: std = user cell)
CELL 0.71073 8.194911 11.649108 8.064925 90 90 90
ZERR 4 0.001119 0.002179 0.001242 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
CONF
MORE -1
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_51.hkl">
REM </olex2.extras>

WGHT    0.062800   19.740202
FVAR       0.57464
PB1   3    0.000000    0.500000    0.000000    10.50000    0.01875    0.02552 =
         0.02677    0.00142    0.00047   -0.00136
CS2   2    0.459001    0.250000    0.010197    10.50000    0.08369    0.05639 =
         0.07997    0.00000   -0.02790    0.00000
BR1   1   -0.297745    0.471016    0.200648    11.00000    0.04563    0.08547 =
         0.05114   -0.00396    0.02850   -0.00626
BR2   1   -0.002121    0.750000    0.054512    10.50000    0.10604    0.02612 =
         0.09553    0.00000   -0.02050    0.00000
HKLF 4




REM  CsPbBr3_0_51 in Pnma
REM R1 =  0.0529 for     290 Fo > 4sig(Fo)  and  0.0669 for all     369 data
REM     28 parameters refined using      0 restraints

END

WGHT      0.0637     19.3581

REM Highest difference peak  1.166,  deepest hole -1.662,  1-sigma level  0.335
Q1    1  -0.1269  0.7035 -0.0207  11.00000  0.05    1.17
Q2    1  -0.0645  0.7500  0.1752  10.50000  0.05    1.15
Q3    1   0.5005  0.2500  0.1088  10.50000  0.05    1.11
Q4    1  -0.3850  0.4990  0.0008  11.00000  0.05    1.08
;
_shelx_res_checksum              41219
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_25
_database_code_depnum_ccdc_archive 'CCDC 2060569'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.2148(8)
_cell_length_b                   11.6842(18)
_cell_length_c                   8.1170(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     779.10(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.4980
_cell_measurement_theta_max      26.8900
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    41.525
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.25(3) GPa
(250000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.543
_diffrn_reflns_Laue_measured_fraction_max 0.445
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3310
_diffrn_reflns_point_group_measured_fraction_full 0.543
_diffrn_reflns_point_group_measured_fraction_max 0.445
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.868
_diffrn_reflns_theta_min         3.056
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.543
_diffrn_measured_fraction_theta_max 0.445
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                328
_reflns_number_total             435
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.357
_refine_ls_extinction_coef       0.0087(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+19.8609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1225
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0216(6) Uani 1 2 d S . P . .
Cs2 Cs 0.4624(4) 0.250000 0.0095(3) 0.0730(11) Uani 1 2 d S T P . .
Br1 Br -0.2961(3) 0.4731(3) 0.2031(3) 0.0578(11) Uani 1 1 d . . . . .
Br2 Br -0.0028(5) 0.750000 0.0513(7) 0.0706(15) Uani 1 2 d S T 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 0.0214(9) 0.0220(12) 0.0215(10) 0.0007(4) 0.0002(4) -0.0011(4)
Cs2 0.081(2) 0.057(3) 0.081(2) 0.000 -0.0267(13) 0.000
Br1 0.0467(18) 0.080(3) 0.0464(19) -0.0065(13) 0.0276(12) -0.0058(13)
Br2 0.101(4) 0.021(4) 0.090(3) 0.000 -0.018(2) 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 Br1 2.951(2) 6_656 ?
Pb1 Br1 2.956(2) 5_565 ?
Pb1 Br1 2.951(2) 2_464 ?
Pb1 Br1 2.956(2) . ?
Pb1 Br2 2.9507(9) . ?
Pb1 Br2 2.9507(9) 5_565 ?
Cs2 Cs2 5.667(4) 6_656 ?
Cs2 Cs2 5.667(4) 6_556 ?
Cs2 Br1 4.092(4) 4 ?
Cs2 Br1 4.092(4) 6_656 ?
Cs2 Br1 3.913(3) 3_545 ?
Cs2 Br1 3.633(3) 7_665 ?
Cs2 Br1 3.633(3) 1_655 ?
Cs2 Br1 3.913(3) 5_565 ?
Cs2 Br2 3.807(6) 5_565 ?
Cs2 Br2 3.734(6) 2_564 ?
Br1 Pb1 2.951(2) 2_465 ?
Br1 Cs2 4.092(4) 6_556 ?
Br1 Cs2 3.633(3) 1_455 ?
Br1 Cs2 3.913(3) 5_565 ?
Br2 Pb1 2.9507(9) 3 ?
Br2 Cs2 3.807(6) 5_565 ?
Br2 Cs2 3.734(6) 2_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
Br1 Pb1 Br1 180.0 6_656 2_464 ?
Br1 Pb1 Br1 90.01(2) 6_656 . ?
Br1 Pb1 Br1 90.01(2) 2_464 5_565 ?
Br1 Pb1 Br1 89.99(2) 2_464 . ?
Br1 Pb1 Br1 89.99(2) 6_656 5_565 ?
Br1 Pb1 Br1 180.0 5_565 . ?
Br2 Pb1 Br1 90.31(11) 5_565 6_656 ?
Br2 Pb1 Br1 88.85(11) 5_565 . ?
Br2 Pb1 Br1 88.85(11) . 5_565 ?
Br2 Pb1 Br1 90.31(11) . 2_464 ?
Br2 Pb1 Br1 89.69(11) . 6_656 ?
Br2 Pb1 Br1 89.69(11) 5_565 2_464 ?
Br2 Pb1 Br1 91.15(11) . . ?
Br2 Pb1 Br1 91.15(11) 5_565 5_565 ?
Br2 Pb1 Br2 180.0 . 5_565 ?
Cs2 Cs2 Cs2 92.90(8) 6_656 6_556 ?
Br1 Cs2 Cs2 39.75(5) 4 6_556 ?
Br1 Cs2 Cs2 95.61(9) 1_655 6_556 ?
Br1 Cs2 Cs2 89.05(6) 6_656 6_656 ?
Br1 Cs2 Cs2 92.92(5) 5_565 6_556 ?
Br1 Cs2 Cs2 92.92(5) 3_545 6_556 ?
Br1 Cs2 Cs2 46.07(6) 1_655 6_656 ?
Br1 Cs2 Cs2 89.05(6) 4 6_656 ?
Br1 Cs2 Cs2 46.07(6) 7_665 6_656 ?
Br1 Cs2 Cs2 95.61(9) 7_665 6_556 ?
Br1 Cs2 Cs2 123.84(6) 3_545 6_656 ?
Br1 Cs2 Cs2 123.84(6) 5_565 6_656 ?
Br1 Cs2 Cs2 39.75(5) 6_656 6_556 ?
Br1 Cs2 Br1 91.68(12) 1_655 7_665 ?
Br1 Cs2 Br1 119.59(8) 1_655 4 ?
Br1 Cs2 Br1 126.66(9) 3_545 6_656 ?
Br1 Cs2 Br1 77.77(7) 1_655 5_565 ?
Br1 Cs2 Br1 77.77(7) 7_665 3_545 ?
Br1 Cs2 Br1 167.05(11) 7_665 5_565 ?
Br1 Cs2 Br1 62.85(4) 5_565 6_656 ?
Br1 Cs2 Br1 167.05(11) 1_655 3_545 ?
Br1 Cs2 Br1 62.85(4) 3_545 4 ?
Br1 Cs2 Br1 65.15(5) 1_655 6_656 ?
Br1 Cs2 Br1 119.59(8) 7_665 6_656 ?
Br1 Cs2 Br1 126.66(9) 5_565 4 ?
Br1 Cs2 Br1 79.14(10) 6_656 4 ?
Br1 Cs2 Br1 111.55(11) 3_545 5_565 ?
Br1 Cs2 Br1 65.15(5) 7_665 4 ?
Br1 Cs2 Br2 112.48(9) 1_655 2_564 ?
Br1 Cs2 Br2 126.69(9) 1_655 5_565 ?
Br1 Cs2 Br2 126.69(9) 7_665 5_565 ?
Br1 Cs2 Br2 112.48(9) 7_665 2_564 ?
Br2 Cs2 Cs2 128.44(10) 2_564 6_656 ?
Br2 Cs2 Cs2 51.00(9) 5_565 6_556 ?
Br2 Cs2 Cs2 138.65(9) 2_564 6_556 ?
Br2 Cs2 Cs2 143.90(12) 5_565 6_656 ?
Br2 Cs2 Br1 127.87(7) 2_564 6_656 ?
Br2 Cs2 Br1 63.86(9) 5_565 4 ?
Br2 Cs2 Br1 127.87(7) 2_564 4 ?
Br2 Cs2 Br1 63.86(9) 5_565 6_656 ?
Br2 Cs2 Br1 66.22(7) 5_565 5_565 ?
Br2 Cs2 Br1 65.90(6) 2_564 3_545 ?
Br2 Cs2 Br1 66.22(7) 5_565 3_545 ?
Br2 Cs2 Br1 65.90(6) 2_564 5_565 ?
Br2 Cs2 Br2 87.65(10) 2_564 5_565 ?
Pb1 Br1 Pb1 155.68(11) 2_465 . ?
Pb1 Br1 Cs2 87.31(9) . 5_565 ?
Pb1 Br1 Cs2 96.88(9) 2_465 1_455 ?
Pb1 Br1 Cs2 84.09(7) 2_465 6_556 ?
Pb1 Br1 Cs2 106.52(10) . 1_455 ?
Pb1 Br1 Cs2 94.25(9) 2_465 5_565 ?
Pb1 Br1 Cs2 87.63(8) . 6_556 ?
Cs2 Br1 Cs2 102.23(7) 1_455 5_565 ?
Cs2 Br1 Cs2 163.58(9) 5_565 6_556 ?
Cs2 Br1 Cs2 94.18(8) 1_455 6_556 ?
Pb1 Br2 Pb1 163.7(2) . 3 ?
Pb1 Br2 Cs2 98.04(11) 3 2_565 ?
Pb1 Br2 Cs2 89.39(8) 3 5_565 ?
Pb1 Br2 Cs2 89.39(8) . 5_565 ?
Pb1 Br2 Cs2 98.04(11) . 2_565 ?
Cs2 Br2 Cs2 102.56(16) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_25 in Pnma
 cspbbr3_0_25.res created by SHELXL-2016/4 at 14:37:28 on 26-Jan-2021
REM Pnma (#62 with fixed user cell (not necessary: std = user cell)
CELL 0.71073 8.214779 11.684173 8.11704 90 90 90
ZERR 4 0.000829 0.001754 0.000879 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_25.hkl">
REM </olex2.extras>

WGHT    0.050300   19.860901
EXTI    0.008678
FVAR       0.60651
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02136    0.02196 =
         0.02148    0.00075    0.00024   -0.00106
CS2   2    0.462352    0.250000    0.009502    10.50000    0.08115    0.05668 =
         0.08125    0.00000   -0.02675    0.00000
BR1   1   -0.296135    0.473086    0.203149    11.00000    0.04667    0.08044 =
         0.04638   -0.00652    0.02757   -0.00584
BR2   1   -0.002800    0.750000    0.051318    10.50000    0.10111    0.02066 =
         0.09018    0.00000   -0.01797    0.00000
HKLF 4




REM  CsPbBr3_0_25 in Pnma
REM R1 =  0.0447 for     328 Fo > 4sig(Fo)  and  0.0641 for all     435 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0502     20.0689

REM Highest difference peak  1.909,  deepest hole -1.417,  1-sigma level  0.357
Q1    1   0.1793  0.7500 -0.0801  10.50000  0.05    1.91
Q2    1   0.4975  0.3322 -0.0007  11.00000  0.05    1.50
Q3    1  -0.1694  0.7500 -0.0826  10.50000  0.05    1.43
Q4    1  -0.1982  0.6439  0.3002  11.00000  0.05    1.36
;
_shelx_res_checksum              46794
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_89
_database_code_depnum_ccdc_archive 'CCDC 2060574'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.1755(4)
_cell_length_b                   11.5929(6)
_cell_length_c                   7.977(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     756.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      1.7470
_cell_measurement_theta_max      26.6960
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    42.794
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.89(3) GPa
(890000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    5.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.190
_diffrn_reflns_Laue_measured_fraction_max 0.171
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2219
_diffrn_reflns_point_group_measured_fraction_full 0.190
_diffrn_reflns_point_group_measured_fraction_max 0.171
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.801
_diffrn_reflns_theta_min         3.515
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.190
_diffrn_measured_fraction_theta_max 0.171
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                126
_reflns_number_total             145
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0023(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0221
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0263P)²+16.4263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0558
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.044(7) Uani 1 2 d S . P . .
Cs2 Cs 0.4487(6) 0.250000 0.017(6) 0.15(4) Uani 1 2 d S T P . .
Br1 Br -0.3017(3) 0.4699(2) 0.1964(16) 0.095(12) Uani 1 1 d . . . . .
Br2 Br -0.0039(10) 0.750000 0.062(8) 0.14(5) Uani 1 2 d S T 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 0.0212(6) 0.0250(7) 0.09(2) 0.0017(16) 0.0003(15) -0.0018(3)
Cs2 0.073(2) 0.0514(16) 0.31(11) 0.000 -0.031(10) 0.000
Br1 0.0410(11) 0.0738(16) 0.17(4) -0.004(6) 0.019(4) -0.0050(11)
Br2 0.097(5) 0.0213(18) 0.30(15) 0.000 0.00(2) 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 Cs2 4.677(4) . ?
Pb1 Cs2 4.677(4) 5_565 ?
Pb1 Br1 2.942(7) 5_565 ?
Pb1 Br1 2.936(11) 2_464 ?
Pb1 Br1 2.936(11) 6_656 ?
Pb1 Br1 2.942(7) . ?
Pb1 Br2 2.941(11) . ?
Pb1 Br2 2.941(11) 5_565 ?
Cs2 Pb1 4.677(4) 3_545 ?
Cs2 Cs2 5.52(6) 6_556 ?
Cs2 Cs2 5.53(6) 6_656 ?
Cs2 Br1 3.99(3) 4 ?
Cs2 Br1 3.86(2) 5_565 ?
Cs2 Br1 3.566(19) 7_665 ?
Cs2 Br1 3.99(3) 6_656 ?
Cs2 Br1 3.566(19) 1_655 ?
Cs2 Br1 3.86(2) 3_545 ?
Cs2 Br2 3.69(2) 5_565 ?
Cs2 Br2 3.65(3) 2_564 ?
Br1 Pb1 2.934(11) 2_465 ?
Br1 Cs2 3.99(3) 6_556 ?
Br1 Cs2 3.566(19) 1_455 ?
Br1 Cs2 3.86(2) 5_565 ?
Br2 Pb1 2.940(11) 3 ?
Br2 Cs2 3.69(2) 5_565 ?
Br2 Cs2 3.66(3) 2_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
Cs2 Pb1 Cs2 180.0 5_565 . ?
Br1 Pb1 Cs2 122.1(6) 6_656 5_565 ?
Br1 Pb1 Cs2 122.1(6) 2_464 . ?
Br1 Pb1 Cs2 124.6(4) . . ?
Br1 Pb1 Cs2 57.9(6) 2_464 5_565 ?
Br1 Pb1 Cs2 55.4(4) 5_565 . ?
Br1 Pb1 Cs2 55.4(4) . 5_565 ?
Br1 Pb1 Cs2 57.9(6) 6_656 . ?
Br1 Pb1 Cs2 124.6(4) 5_565 5_565 ?
Br1 Pb1 Br1 90.57(8) 6_656 . ?
Br1 Pb1 Br1 180.0 6_656 2_464 ?
Br1 Pb1 Br1 90.57(8) 2_464 5_565 ?
Br1 Pb1 Br1 89.43(8) 2_464 . ?
Br1 Pb1 Br1 180.0 5_565 . ?
Br1 Pb1 Br1 89.43(8) 6_656 5_565 ?
Br1 Pb1 Br2 90.9(10) 6_656 5_565 ?
Br1 Pb1 Br2 89.1(10) 6_656 . ?
Br1 Pb1 Br2 89.1(10) 2_464 5_565 ?
Br1 Pb1 Br2 90.9(10) 2_464 . ?
Br2 Pb1 Cs2 52.1(4) 5_565 . ?
Br2 Pb1 Cs2 127.9(4) 5_565 5_565 ?
Br2 Pb1 Cs2 52.1(4) . 5_565 ?
Br2 Pb1 Cs2 127.9(4) . . ?
Br2 Pb1 Br1 91.0(7) 5_565 5_565 ?
Br2 Pb1 Br1 89.0(7) . 5_565 ?
Br2 Pb1 Br1 89.0(7) 5_565 . ?
Br2 Pb1 Br1 91.0(7) . . ?
Br2 Pb1 Br2 180.0 5_565 . ?
Pb1 Cs2 Pb1 76.59(7) 3_545 . ?
Pb1 Cs2 Cs2 55.90(3) . 6_556 ?
Pb1 Cs2 Cs2 126.9(9) 3_545 6_656 ?
Pb1 Cs2 Cs2 55.91(3) 3_545 6_556 ?
Pb1 Cs2 Cs2 126.8(9) . 6_656 ?
Cs2 Cs2 Cs2 95.4(14) 6_556 6_656 ?
Br1 Cs2 Pb1 38.59(15) 4 3_545 ?
Br1 Cs2 Pb1 90.6(3) 4 . ?
Br1 Cs2 Pb1 90.6(3) 6_656 3_545 ?
Br1 Cs2 Pb1 105.3(4) 5_565 3_545 ?
Br1 Cs2 Pb1 154.6(11) 7_665 . ?
Br1 Cs2 Pb1 38.59(15) 6_656 . ?
Br1 Cs2 Pb1 91.0(2) 1_655 . ?
Br1 Cs2 Pb1 154.6(11) 1_655 3_545 ?
Br1 Cs2 Pb1 38.85(11) 5_565 . ?
Br1 Cs2 Pb1 38.86(11) 3_545 3_545 ?
Br1 Cs2 Pb1 105.3(4) 3_545 . ?
Br1 Cs2 Pb1 91.0(2) 7_665 3_545 ?
Br1 Cs2 Cs2 98.8(11) 7_665 6_556 ?
Br1 Cs2 Cs2 121.8(3) 3_545 6_656 ?
Br1 Cs2 Cs2 46.1(3) 1_655 6_656 ?
Br1 Cs2 Cs2 98.8(11) 1_655 6_556 ?
Br1 Cs2 Cs2 89.6(10) 6_656 6_656 ?
Br1 Cs2 Cs2 93.79(15) 5_565 6_556 ?
Br1 Cs2 Cs2 121.8(3) 5_565 6_656 ?
Br1 Cs2 Cs2 40.1(4) 4 6_556 ?
Br1 Cs2 Cs2 89.6(10) 4 6_656 ?
Br1 Cs2 Cs2 40.1(4) 6_656 6_556 ?
Br1 Cs2 Cs2 46.1(3) 7_665 6_656 ?
Br1 Cs2 Cs2 93.82(15) 3_545 6_556 ?
Br1 Cs2 Br1 114.6(10) 5_565 3_545 ?
Br1 Cs2 Br1 163.2(3) 7_665 5_565 ?
Br1 Cs2 Br1 129.1(3) 5_565 4 ?
Br1 Cs2 Br1 63.59(10) 3_545 4 ?
Br1 Cs2 Br1 121.3(12) 1_655 4 ?
Br1 Cs2 Br1 121.3(12) 7_665 6_656 ?
Br1 Cs2 Br1 129.1(3) 3_545 6_656 ?
Br1 Cs2 Br1 91.2(6) 7_665 1_655 ?
Br1 Cs2 Br1 66.8(5) 7_665 4 ?
Br1 Cs2 Br1 75.8(2) 7_665 3_545 ?
Br1 Cs2 Br1 163.2(3) 1_655 3_545 ?
Br1 Cs2 Br1 66.8(5) 1_655 6_656 ?
Br1 Cs2 Br1 63.58(10) 5_565 6_656 ?
Br1 Cs2 Br1 75.8(2) 1_655 5_565 ?
Br1 Cs2 Br1 79.4(7) 4 6_656 ?
Br1 Cs2 Br2 129.3(7) 1_655 5_565 ?
Br1 Cs2 Br2 129.3(7) 7_665 5_565 ?
Br1 Cs2 Br2 109.2(8) 1_655 2_564 ?
Br1 Cs2 Br2 109.1(8) 7_665 2_564 ?
Br2 Cs2 Pb1 38.95(17) 5_565 3_545 ?
Br2 Cs2 Pb1 38.95(17) 5_565 . ?
Br2 Cs2 Pb1 93.9(6) 2_564 . ?
Br2 Cs2 Pb1 93.9(6) 2_564 3_545 ?
Br2 Cs2 Cs2 52.2(10) 5_565 6_556 ?
Br2 Cs2 Cs2 139.4(7) 2_564 6_556 ?
Br2 Cs2 Cs2 125.2(8) 2_564 6_656 ?
Br2 Cs2 Cs2 148(2) 5_565 6_656 ?
Br2 Cs2 Br1 66.5(6) 2_564 3_545 ?
Br2 Cs2 Br1 129.2(6) 2_564 4 ?
Br2 Cs2 Br1 66.0(9) 5_565 4 ?
Br2 Cs2 Br1 67.5(7) 5_565 3_545 ?
Br2 Cs2 Br1 66.0(9) 5_565 6_656 ?
Br2 Cs2 Br1 67.5(7) 5_565 5_565 ?
Br2 Cs2 Br1 66.5(6) 2_564 5_565 ?
Br2 Cs2 Br1 129.2(6) 2_564 6_656 ?
Br2 Cs2 Br2 87.2(16) 2_564 5_565 ?
Pb1 Br1 Pb1 152.6(3) 2_465 . ?
Pb1 Br1 Cs2 95.3(6) 2_465 5_565 ?
Pb1 Br1 Cs2 83.5(6) 2_465 6_556 ?
Pb1 Br1 Cs2 85.8(4) . 5_565 ?
Pb1 Br1 Cs2 95.8(6) 2_465 1_455 ?
Pb1 Br1 Cs2 110.5(6) . 1_455 ?
Pb1 Br1 Cs2 87.2(4) . 6_556 ?
Cs2 Br1 Cs2 93.9(7) 1_455 6_556 ?
Cs2 Br1 Cs2 161.9(6) 5_565 6_556 ?
Cs2 Br1 Cs2 104.2(2) 1_455 5_565 ?
Pb1 Br2 Pb1 161(2) 3 . ?
Pb1 Br2 Cs2 88.9(5) 3 5_565 ?
Pb1 Br2 Cs2 89.0(5) . 5_565 ?
Pb1 Br2 Cs2 99.6(12) . 2_565 ?
Pb1 Br2 Cs2 99.5(12) 3 2_565 ?
Cs2 Br2 Cs2 107.0(17) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_89 in Pnma
 cspbbr3_0_89.res created by SHELXL-2016/4 at 15:35:58 on 26-Jan-2021
REM Pnma (#62 with fixed user cell (not necessary: std = user cell)
CELL 0.71073 8.175473 11.592928 7.976547 89.9864 89.9535 90.0078
ZERR 4 0.000422 0.000639 0.004109 0.0167 0.0162 0.0043
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_89.hkl">
REM </olex2.extras>

WGHT    0.026300   16.426300
EXTI    0.002277
FVAR       0.71388
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02123    0.02504 =
         0.08616    0.00174    0.00031   -0.00183
CS2   2    0.448650    0.250000    0.016896    10.50000    0.07334    0.05144 =
         0.31173    0.00000   -0.03098    0.00000
BR1   1   -0.301702    0.469869    0.196410    11.00000    0.04096    0.07380 =
         0.16932   -0.00420    0.01944   -0.00496
BR2   1   -0.003917    0.750000    0.062186    10.50000    0.09670    0.02135 =
         0.30244    0.00000   -0.00056    0.00000
HKLF 4




REM  CsPbBr3_0_89 in Pnma
REM R1 =  0.0221 for     126 Fo > 4sig(Fo)  and  0.0284 for all     145 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0258     16.8316

REM Highest difference peak  0.468,  deepest hole -0.312,  1-sigma level  0.093
Q1    1   0.5114  0.3037 -0.0027  11.00000  0.05    0.47
Q2    1  -0.2556  0.5245  0.1928  11.00000  0.05    0.30
Q3    1   0.4123  0.2500  0.0643  10.50000  0.05    0.24
Q4    1  -0.2740  0.4170  0.1669  11.00000  0.05    0.24
;
_shelx_res_checksum              57817
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_0_48
_database_code_depnum_ccdc_archive 'CCDC 2060571'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.1908(9)
_cell_length_b                   11.6438(18)
_cell_length_c                   8.0926(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     771.81(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1220
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.0800
_cell_measurement_theta_max      24.4890
_shelx_estimated_absorpt_T_max   0.064
_shelx_estimated_absorpt_T_min   0.051
_exptl_absorpt_coefficient_mu    41.917
_exptl_absorpt_correction_T_max  19.608
_exptl_absorpt_correction_T_min  15.458
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_absorpt_special_details   
; 
Data were collected at room temperature and pressure of 0.48(3) GPa
(480000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.990
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.106
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.498
_diffrn_reflns_Laue_measured_fraction_max 0.411
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2857
_diffrn_reflns_point_group_measured_fraction_full 0.498
_diffrn_reflns_point_group_measured_fraction_max 0.411
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.368
_diffrn_reflns_theta_min         3.065
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.498
_diffrn_measured_fraction_theta_max 0.411
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                316
_reflns_number_total             377
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.0019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+21.0199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0254(5) Uani 1 2 d S . P . .
Cs2 Cs 0.4599(4) 0.250000 0.0097(3) 0.0768(10) Uani 1 2 d S T P . .
Br1 Br -0.2972(3) 0.4718(3) 0.2014(3) 0.0643(10) Uani 1 1 d . . . . .
Br2 Br -0.0029(5) 0.750000 0.0546(7) 0.0775(14) Uani 1 2 d S T 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 0.0241(9) 0.0217(11) 0.0305(9) 0.0011(4) 0.0004(4) -0.0008(4)
Cs2 0.086(2) 0.061(3) 0.084(2) 0.000 -0.0275(13) 0.000
Br1 0.0489(18) 0.084(3) 0.0595(19) -0.0038(13) 0.0284(12) -0.0064(13)
Br2 0.105(4) 0.025(4) 0.103(3) 0.000 -0.018(2) 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 Br1 2.948(2) 5_565 ?
Pb1 Br1 2.950(2) 2_464 ?
Pb1 Br1 2.948(2) . ?
Pb1 Br1 2.950(2) 6_656 ?
Pb1 Br2 2.9444(9) . ?
Pb1 Br2 2.9444(9) 5_565 ?
Cs2 Cs2 5.648(3) 6_656 ?
Cs2 Cs2 5.648(3) 6_556 ?
Cs2 Br1 4.071(4) 4 ?
Cs2 Br1 4.071(4) 6_656 ?
Cs2 Br1 3.897(3) 3_545 ?
Cs2 Br1 3.610(3) 7_665 ?
Cs2 Br1 3.610(3) 1_655 ?
Cs2 Br1 3.897(3) 5_565 ?
Cs2 Br2 3.779(5) 5_565 ?
Cs2 Br2 3.700(6) 2_564 ?
Br1 Pb1 2.950(2) 2_465 ?
Br1 Cs2 4.071(4) 6_556 ?
Br1 Cs2 3.610(3) 1_455 ?
Br1 Cs2 3.897(3) 5_565 ?
Br2 Pb1 2.9444(9) 3 ?
Br2 Cs2 3.779(5) 5_565 ?
Br2 Cs2 3.700(6) 2_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
Br1 Pb1 Br1 180.0 5_565 . ?
Br1 Pb1 Br1 90.02(2) 5_565 6_656 ?
Br1 Pb1 Br1 90.02(2) . 2_464 ?
Br1 Pb1 Br1 89.98(2) . 6_656 ?
Br1 Pb1 Br1 89.98(2) 5_565 2_464 ?
Br1 Pb1 Br1 180.00(12) 2_464 6_656 ?
Br2 Pb1 Br1 91.17(11) 5_565 5_565 ?
Br2 Pb1 Br1 90.48(10) 5_565 6_656 ?
Br2 Pb1 Br1 90.48(10) . 2_464 ?
Br2 Pb1 Br1 91.17(11) . . ?
Br2 Pb1 Br1 88.83(11) . 5_565 ?
Br2 Pb1 Br1 88.83(11) 5_565 . ?
Br2 Pb1 Br1 89.52(10) . 6_656 ?
Br2 Pb1 Br1 89.52(10) 5_565 2_464 ?
Br2 Pb1 Br2 180.0 . 5_565 ?
Cs2 Cs2 Cs2 92.96(7) 6_656 6_556 ?
Br1 Cs2 Cs2 39.59(5) 4 6_556 ?
Br1 Cs2 Cs2 95.94(8) 1_655 6_556 ?
Br1 Cs2 Cs2 88.84(6) 6_656 6_656 ?
Br1 Cs2 Cs2 93.10(5) 5_565 6_556 ?
Br1 Cs2 Cs2 93.10(5) 3_545 6_556 ?
Br1 Cs2 Cs2 45.94(6) 1_655 6_656 ?
Br1 Cs2 Cs2 88.84(6) 4 6_656 ?
Br1 Cs2 Cs2 45.94(6) 7_665 6_656 ?
Br1 Cs2 Cs2 95.94(8) 7_665 6_556 ?
Br1 Cs2 Cs2 123.35(6) 3_545 6_656 ?
Br1 Cs2 Cs2 123.35(6) 5_565 6_656 ?
Br1 Cs2 Cs2 39.59(5) 6_656 6_556 ?
Br1 Cs2 Br1 91.34(12) 1_655 7_665 ?
Br1 Cs2 Br1 119.48(7) 1_655 4 ?
Br1 Cs2 Br1 127.03(9) 3_545 6_656 ?
Br1 Cs2 Br1 77.42(7) 1_655 5_565 ?
Br1 Cs2 Br1 77.42(7) 7_665 3_545 ?
Br1 Cs2 Br1 166.26(10) 7_665 5_565 ?
Br1 Cs2 Br1 63.10(3) 5_565 6_656 ?
Br1 Cs2 Br1 166.26(10) 1_655 3_545 ?
Br1 Cs2 Br1 63.10(3) 3_545 4 ?
Br1 Cs2 Br1 65.44(5) 1_655 6_656 ?
Br1 Cs2 Br1 119.48(7) 7_665 6_656 ?
Br1 Cs2 Br1 127.03(9) 5_565 4 ?
Br1 Cs2 Br1 78.76(10) 6_656 4 ?
Br1 Cs2 Br1 112.44(11) 3_545 5_565 ?
Br1 Cs2 Br1 65.44(5) 7_665 4 ?
Br1 Cs2 Br2 112.05(9) 1_655 2_564 ?
Br1 Cs2 Br2 127.22(8) 1_655 5_565 ?
Br1 Cs2 Br2 127.22(8) 7_665 5_565 ?
Br1 Cs2 Br2 112.05(9) 7_665 2_564 ?
Br2 Cs2 Cs2 128.06(10) 2_564 6_656 ?
Br2 Cs2 Cs2 51.44(8) 5_565 6_556 ?
Br2 Cs2 Cs2 138.99(9) 2_564 6_556 ?
Br2 Cs2 Cs2 144.39(11) 5_565 6_656 ?
Br2 Cs2 Br1 128.38(7) 2_564 6_656 ?
Br2 Cs2 Br1 64.32(8) 5_565 4 ?
Br2 Cs2 Br1 128.38(7) 2_564 4 ?
Br2 Cs2 Br1 64.32(8) 5_565 6_656 ?
Br2 Cs2 Br1 66.48(7) 5_565 5_565 ?
Br2 Cs2 Br1 66.18(6) 2_564 3_545 ?
Br2 Cs2 Br1 66.48(7) 5_565 3_545 ?
Br2 Cs2 Br1 66.18(6) 2_564 5_565 ?
Br2 Cs2 Br2 87.55(10) 2_564 5_565 ?
Pb1 Br1 Pb1 154.86(11) . 2_465 ?
Pb1 Br1 Cs2 94.25(8) 2_465 5_565 ?
Pb1 Br1 Cs2 107.28(9) . 1_455 ?
Pb1 Br1 Cs2 87.76(8) . 6_556 ?
Pb1 Br1 Cs2 96.98(8) 2_465 1_455 ?
Pb1 Br1 Cs2 86.98(8) . 5_565 ?
Pb1 Br1 Cs2 83.77(7) 2_465 6_556 ?
Cs2 Br1 Cs2 102.58(7) 1_455 5_565 ?
Cs2 Br1 Cs2 162.94(9) 5_565 6_556 ?
Cs2 Br1 Cs2 94.48(8) 1_455 6_556 ?
Pb1 Br2 Pb1 162.7(2) . 3 ?
Pb1 Br2 Cs2 98.55(10) 3 2_565 ?
Pb1 Br2 Cs2 89.28(8) 3 5_565 ?
Pb1 Br2 Cs2 89.28(8) . 5_565 ?
Pb1 Br2 Cs2 98.55(10) . 2_565 ?
Cs2 Br2 Cs2 103.38(15) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_0_48 in Pnma
 cspbbr3_0_48.res created by SHELXL-2016/4 at 14:26:22 on 26-Jan-2021
REM Pnma (#62 with fixed user cell (not necessary: std = user cell)
CELL 0.71073 8.190814 11.643808 8.092588 90 90 90
ZERR 4 0.000879 0.001774 0.000913 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_0_48.hkl">
REM </olex2.extras>

WGHT    0.047700   21.019899
EXTI    0.001862
FVAR       0.67709
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02411    0.02169 =
         0.03054    0.00112    0.00039   -0.00084
CS2   2    0.459910    0.250000    0.009692    10.50000    0.08552    0.06087 =
         0.08386    0.00000   -0.02753    0.00000
BR1   1   -0.297245    0.471804    0.201438    11.00000    0.04890    0.08444 =
         0.05953   -0.00384    0.02839   -0.00635
BR2   1   -0.002932    0.750000    0.054613    10.50000    0.10478    0.02500 =
         0.10281    0.00000   -0.01770    0.00000
HKLF 4




REM  CsPbBr3_0_48 in Pnma
REM R1 =  0.0410 for     316 Fo > 4sig(Fo)  and  0.0496 for all     377 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0473     21.2879

REM Highest difference peak  1.413,  deepest hole -1.178,  1-sigma level  0.237
Q1    1   0.5191  0.2500  0.1024  10.50000  0.05    1.41
Q2    1   0.5168  0.2500 -0.0988  10.50000  0.05    1.36
Q3    1  -0.1013  0.7500 -0.0263  10.50000  0.05    1.24
Q4    1  -0.0033  0.4454  0.1037  11.00000  0.05    0.95
;
_shelx_res_checksum              90506
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cspbbr3_atm
_database_code_depnum_ccdc_archive 'CCDC 2060576'
loop_
_audit_author_name
_audit_author_address
'Marek Szafranski'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2021-02-18 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            'cesium lead bromide'
_chemical_name_systematic        'cesium lead tribromide'
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   8.2553(17)
_cell_length_b                   11.756(2)
_cell_length_c                   8.2045(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     796.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2951
_cell_measurement_temperature    296(2)
_cell_measurement_theta_min      3.4560
_cell_measurement_theta_max      28.2930
_shelx_estimated_absorpt_T_max   2.7052
_shelx_estimated_absorpt_T_min   1.0000
_exptl_absorpt_coefficient_mu    40.632
_exptl_absorpt_correction_T_min  0.36966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6536
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.753
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                758
_reflns_number_total             999
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       CrysAlisCCD
_computing_cell_refinement       CrysAlisRED
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.256
_refine_diff_density_min         -3.548
_refine_diff_density_rms         0.395
_refine_ls_extinction_coef       0.0292(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         999
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0931
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.000000 0.500000 0.000000 0.0222(3) Uani 1 2 d S . P . .
Cs2 Cs 0.4694(2) 0.250000 0.00688(13) 0.0759(5) Uani 1 2 d S T P . .
Br1 Br -0.29408(15) 0.47582(10) 0.20562(14) 0.0627(5) Uani 1 1 d . . . . .
Br2 Br -0.0037(2) 0.750000 0.0465(3) 0.0752(7) Uani 1 2 d S T 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 0.0206(4) 0.0241(3) 0.0219(4) 0.00096(12) -0.00013(13) -0.00095(13)
Cs2 0.0860(9) 0.0625(9) 0.0792(10) 0.000 -0.0299(5) 0.000
Br1 0.0466(7) 0.0928(9) 0.0488(7) -0.0067(5) 0.0286(5) -0.0070(6)
Br2 0.1063(17) 0.0215(8) 0.0979(13) 0.000 -0.0135(10) 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 Br1 2.9671(10) 6_656 ?
Pb1 Br1 2.9699(11) . ?
Pb1 Br1 2.9671(10) 2_464 ?
Pb1 Br1 2.9700(11) 5_565 ?
Pb1 Br2 2.9637(7) . ?
Pb1 Br2 2.9637(7) 5_565 ?
Cs2 Cs2 5.7404(17) 6_656 ?
Cs2 Cs2 5.7405(17) 6_556 ?
Cs2 Br1 4.1645(19) 4 ?
Cs2 Br1 4.1645(19) 6_656 ?
Cs2 Br1 3.9398(15) 3_545 ?
Cs2 Br1 3.6768(15) 7_665 ?
Cs2 Br1 3.6768(15) 1_655 ?
Cs2 Br1 3.9398(15) 5_565 ?
Cs2 Br2 3.869(3) 5_565 ?
Cs2 Br2 3.788(3) 2_564 ?
Br1 Pb1 2.9672(10) 2_465 ?
Br1 Cs2 4.1645(19) 6_556 ?
Br1 Cs2 3.6768(15) 1_455 ?
Br1 Cs2 3.9398(15) 5_565 ?
Br2 Pb1 2.9637(7) 3 ?
Br2 Cs2 3.869(3) 5_565 ?
Br2 Cs2 3.788(3) 2_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
Br1 Pb1 Br1 180.0 6_656 2_464 ?
Br1 Pb1 Br1 90.184(17) 6_656 5_565 ?
Br1 Pb1 Br1 90.184(17) 2_464 . ?
Br1 Pb1 Br1 89.816(17) 2_464 5_565 ?
Br1 Pb1 Br1 89.816(17) 6_656 . ?
Br1 Pb1 Br1 180.0 . 5_565 ?
Br2 Pb1 Br1 90.22(4) 5_565 6_656 ?
Br2 Pb1 Br1 90.76(4) 5_565 5_565 ?
Br2 Pb1 Br1 90.76(4) . . ?
Br2 Pb1 Br1 90.22(4) . 2_464 ?
Br2 Pb1 Br1 89.78(4) . 6_656 ?
Br2 Pb1 Br1 89.78(4) 5_565 2_464 ?
Br2 Pb1 Br1 89.24(4) . 5_565 ?
Br2 Pb1 Br1 89.24(4) 5_565 . ?
Br2 Pb1 Br2 180.0 . 5_565 ?
Cs2 Cs2 Cs2 91.95(3) 6_656 6_556 ?
Br1 Cs2 Cs2 39.72(2) 4 6_556 ?
Br1 Cs2 Cs2 94.22(4) 1_655 6_556 ?
Br1 Cs2 Cs2 88.96(3) 6_656 6_656 ?
Br1 Cs2 Cs2 92.49(3) 5_565 6_556 ?
Br1 Cs2 Cs2 92.49(3) 3_545 6_556 ?
Br1 Cs2 Cs2 46.37(3) 1_655 6_656 ?
Br1 Cs2 Cs2 88.96(3) 4 6_656 ?
Br1 Cs2 Cs2 46.37(3) 7_665 6_656 ?
Br1 Cs2 Cs2 94.22(4) 7_665 6_556 ?
Br1 Cs2 Cs2 124.87(3) 3_545 6_656 ?
Br1 Cs2 Cs2 124.87(3) 5_565 6_656 ?
Br1 Cs2 Cs2 39.72(2) 6_656 6_556 ?
Br1 Cs2 Br1 92.44(5) 1_655 7_665 ?
Br1 Cs2 Br1 119.11(3) 1_655 4 ?
Br1 Cs2 Br1 125.47(5) 3_545 6_656 ?
Br1 Cs2 Br1 78.50(4) 1_655 5_565 ?
Br1 Cs2 Br1 78.50(4) 7_665 3_545 ?
Br1 Cs2 Br1 169.11(5) 7_665 5_565 ?
Br1 Cs2 Br1 62.44(2) 5_565 6_656 ?
Br1 Cs2 Br1 169.11(5) 1_655 3_545 ?
Br1 Cs2 Br1 62.44(2) 3_545 4 ?
Br1 Cs2 Br1 64.27(2) 1_655 6_656 ?
Br1 Cs2 Br1 119.11(3) 7_665 6_656 ?
Br1 Cs2 Br1 125.47(5) 5_565 4 ?
Br1 Cs2 Br1 79.21(4) 6_656 4 ?
Br1 Cs2 Br1 109.79(5) 3_545 5_565 ?
Br1 Cs2 Br1 64.27(2) 7_665 4 ?
Br1 Cs2 Br2 113.73(4) 1_655 2_564 ?
Br1 Cs2 Br2 125.30(5) 1_655 5_565 ?
Br1 Cs2 Br2 125.30(5) 7_665 5_565 ?
Br1 Cs2 Br2 113.73(4) 7_665 2_564 ?
Br2 Cs2 Cs2 129.73(5) 2_564 6_656 ?
Br2 Cs2 Cs2 50.52(4) 5_565 6_556 ?
Br2 Cs2 Cs2 138.32(4) 2_564 6_556 ?
Br2 Cs2 Cs2 142.47(6) 5_565 6_656 ?
Br2 Cs2 Br1 127.15(3) 2_564 6_656 ?
Br2 Cs2 Br1 62.94(4) 5_565 4 ?
Br2 Cs2 Br1 127.15(3) 2_564 4 ?
Br2 Cs2 Br1 62.95(4) 5_565 6_656 ?
Br2 Cs2 Br1 65.48(3) 5_565 5_565 ?
Br2 Cs2 Br1 65.56(2) 2_564 3_545 ?
Br2 Cs2 Br1 65.48(3) 5_565 3_545 ?
Br2 Cs2 Br1 65.56(2) 2_564 5_565 ?
Br2 Cs2 Br2 87.80(5) 2_564 5_565 ?
Pb1 Br1 Pb1 157.15(5) 2_465 . ?
Pb1 Br1 Cs2 88.32(4) . 5_565 ?
Pb1 Br1 Cs2 97.23(4) 2_465 1_455 ?
Pb1 Br1 Cs2 84.22(3) 2_465 6_556 ?
Pb1 Br1 Cs2 104.55(4) . 1_455 ?
Pb1 Br1 Cs2 94.09(4) 2_465 5_565 ?
Pb1 Br1 Cs2 87.47(4) . 6_556 ?
Cs2 Br1 Cs2 101.50(4) 1_455 5_565 ?
Cs2 Br1 Cs2 164.58(4) 5_565 6_556 ?
Cs2 Br1 Cs2 93.92(3) 1_455 6_556 ?
Pb1 Br2 Pb1 165.16(10) . 3 ?
Pb1 Br2 Cs2 97.33(5) 3 2_565 ?
Pb1 Br2 Cs2 89.76(3) 3 5_565 ?
Pb1 Br2 Cs2 89.76(3) . 5_565 ?
Pb1 Br2 Cs2 97.33(5) . 2_565 ?
Cs2 Br2 Cs2 100.79(7) 2_565 5_565 ?

_shelx_res_file                  
;
TITL CsPbBr3_atm in Pnma
 cspbbr3_atm.res created by SHELXL-2016/4 at 15:10:05 on 22-Jan-2021
CELL 0.71073 8.2553 11.7556 8.2045 90 90 90
ZERR 4 0.0017 0.0024 0.0016 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC Br Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbBr3_atm.hkl">
REM </olex2.extras>

WGHT    0.042600
EXTI    0.029183
FVAR       0.25956
PB1   3    0.000000    0.500000    0.000000    10.50000    0.02064    0.02409 =
         0.02192    0.00096   -0.00013   -0.00095
CS2   2    0.469397    0.250000    0.006877    10.50000    0.08600    0.06249 =
         0.07924    0.00000   -0.02990    0.00000
BR1   1   -0.294083    0.475825    0.205615    11.00000    0.04664    0.09281 =
         0.04876   -0.00668    0.02862   -0.00699
BR2   1   -0.003746    0.750000    0.046489    10.50000    0.10629    0.02150 =
         0.09794    0.00000   -0.01345    0.00000
HKLF 4




REM  CsPbBr3_atm in Pnma
REM R1 =  0.0378 for     758 Fo > 4sig(Fo)  and  0.0486 for all     999 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0426      0.0000

REM Highest difference peak  2.256,  deepest hole -3.548,  1-sigma level  0.395
Q1    1   0.0171  0.4269  0.0062  11.00000  0.05    2.26
Q2    1   0.5103  0.3058 -0.0177  11.00000  0.05    2.22
Q3    1  -0.2501  0.5128  0.2378  11.00000  0.05    1.68
Q4    1   0.0067  0.6580  0.0120  11.00000  0.05    1.20
;
_shelx_res_checksum              86874
_olex2_submission_special_instructions 'No special instructions were received'
