# 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_cspbcl3_0_20
_database_code_depnum_ccdc_archive 'CCDC 2060421'
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             2021-01-21
_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 chloride'
_chemical_name_systematic        'cesium lead trichloride'
_chemical_formula_moiety         'Cl3 Cs Pb'
_chemical_formula_sum            'Cl3 Cs Pb'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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                   7.868(4)
_cell_length_b                   11.1961(11)
_cell_length_c                   7.868(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     693.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    743
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      1.8100
_cell_measurement_theta_max      27.4410
_shelx_estimated_absorpt_T_max   0.4574
_shelx_estimated_absorpt_T_min   0.3793
_exptl_absorpt_coefficient_mu    30.536
_exptl_absorpt_correction_T_max  2.6364
_exptl_absorpt_correction_T_min  2.1862
_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 0.20(3) GPa
(200000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0736
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.283
_diffrn_reflns_Laue_measured_fraction_max 0.232
_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       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2402
_diffrn_reflns_point_group_measured_fraction_full 0.283
_diffrn_reflns_point_group_measured_fraction_max 0.232
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_min         3.640
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3200
_diffrn_measured_fraction_theta_full 0.283
_diffrn_measured_fraction_theta_max 0.232
_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                166
_reflns_number_total             195
_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         0.518
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0052(10)
_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   1.256
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.256
_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)+(0.0083P)²+11.3808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0746
_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 0.000000 0.000000 0.0268(8) Uani 1 2 d S . P . .
Cs1 Cs 0.4851(4) 0.250000 0.0023(3) 0.0722(11) Uani 1 2 d S T P . .
Cl2 Cl 0.2158(10) 0.0160(6) 0.2852(11) 0.085(3) Uani 1 1 d . . . . .
Cl3 Cl -0.0019(13) -0.250000 0.0390(16) 0.085(4) 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 0.035(2) 0.0295(7) 0.016(3) -0.0005(5) -0.0006(3) -0.0002(4)
Cs1 0.098(5) 0.0675(14) 0.051(6) 0.000 -0.0204(10) 0.000
Cl2 0.053(10) 0.121(6) 0.080(12) 0.007(5) -0.037(3) -0.002(4)
Cl3 0.120(19) 0.025(3) 0.11(2) 0.000 -0.001(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 Cs1 4.733(3) 5 ?
Pb1 Cs1 4.733(3) . ?
Pb1 Cl2 2.820(5) 5 ?
Pb1 Cl2 2.809(5) 6_556 ?
Pb1 Cl2 2.820(5) . ?
Pb1 Cl2 2.809(5) 2_554 ?
Pb1 Cl3 2.8158(14) . ?
Pb1 Cl3 2.8158(14) 5 ?
Cs1 Pb1 4.733(3) 3 ?
Cs1 Cs1 5.538(4) 6_556 ?
Cs1 Cl2 4.039(9) . ?
Cs1 Cl2 3.600(9) 4 ?
Cs1 Cl2 4.039(9) 7_565 ?
Cs1 Cl2 3.600(9) 6_656 ?
Cs1 Cl2 3.780(8) 2_554 ?
Cs1 Cl2 3.780(8) 8_665 ?
Cs1 Cl3 4.079(12) 5_655 ?
Cs1 Cl3 3.648(13) 2_554 ?
Cs1 Cl3 3.816(11) 5 ?
Cl2 Pb1 2.809(5) 2 ?
Cl2 Cs1 3.780(8) 2 ?
Cl2 Cs1 3.600(9) 6_556 ?
Cl3 Pb1 2.8158(14) 3_545 ?
Cl3 Cs1 3.648(13) 2 ?
Cl3 Cs1 4.079(12) 5_655 ?
Cl3 Cs1 3.816(11) 5 ?

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
Cs1 Pb1 Cs1 180.0 . 5 ?
Cl2 Pb1 Cs1 52.98(16) 6_556 5 ?
Cl2 Pb1 Cs1 58.25(17) 5 5 ?
Cl2 Pb1 Cs1 52.98(16) 2_554 . ?
Cl2 Pb1 Cs1 127.02(16) 2_554 5 ?
Cl2 Pb1 Cs1 121.75(17) 5 . ?
Cl2 Pb1 Cs1 121.75(17) . 5 ?
Cl2 Pb1 Cs1 58.25(17) . . ?
Cl2 Pb1 Cs1 127.02(16) 6_556 . ?
Cl2 Pb1 Cl2 180.0 5 . ?
Cl2 Pb1 Cl2 89.80(5) 2_554 5 ?
Cl2 Pb1 Cl2 90.20(5) 6_556 5 ?
Cl2 Pb1 Cl2 180.00(19) 6_556 2_554 ?
Cl2 Pb1 Cl2 89.80(5) 6_556 . ?
Cl2 Pb1 Cl2 90.20(5) 2_554 . ?
Cl2 Pb1 Cl3 90.4(3) 2_554 . ?
Cl2 Pb1 Cl3 89.6(3) 2_554 5 ?
Cl2 Pb1 Cl3 89.6(3) 6_556 . ?
Cl2 Pb1 Cl3 90.4(3) 6_556 5 ?
Cl3 Pb1 Cs1 126.3(2) . . ?
Cl3 Pb1 Cs1 126.3(2) 5 5 ?
Cl3 Pb1 Cs1 53.7(2) 5 . ?
Cl3 Pb1 Cs1 53.7(2) . 5 ?
Cl3 Pb1 Cl2 91.2(3) 5 . ?
Cl3 Pb1 Cl2 91.2(3) . 5 ?
Cl3 Pb1 Cl2 88.8(3) 5 5 ?
Cl3 Pb1 Cl2 88.8(3) . . ?
Cl3 Pb1 Cl3 180.0 . 5 ?
Pb1 Cs1 Pb1 72.50(5) . 3 ?
Pb1 Cs1 Cs1 55.24(2) 3 6_556 ?
Pb1 Cs1 Cs1 55.24(2) . 6_556 ?
Cl2 Cs1 Pb1 147.02(11) 4 . ?
Cl2 Cs1 Pb1 88.74(12) 6_656 . ?
Cl2 Cs1 Pb1 88.74(12) 4 3 ?
Cl2 Cs1 Pb1 36.39(8) 8_665 3 ?
Cl2 Cs1 Pb1 97.28(15) 2_554 3 ?
Cl2 Cs1 Pb1 97.28(15) 8_665 . ?
Cl2 Cs1 Pb1 36.42(8) 7_565 3 ?
Cl2 Cs1 Pb1 87.86(12) . 3 ?
Cl2 Cs1 Pb1 36.39(8) 2_554 . ?
Cl2 Cs1 Pb1 36.42(8) . . ?
Cl2 Cs1 Pb1 87.86(12) 7_565 . ?
Cl2 Cs1 Pb1 147.02(11) 6_656 3 ?
Cl2 Cs1 Cs1 91.20(8) 8_665 6_556 ?
Cl2 Cs1 Cs1 91.20(8) 2_554 6_556 ?
Cl2 Cs1 Cs1 91.78(11) 4 6_556 ?
Cl2 Cs1 Cs1 40.48(13) 7_565 6_556 ?
Cl2 Cs1 Cs1 40.48(13) . 6_556 ?
Cl2 Cs1 Cs1 91.78(11) 6_656 6_556 ?
Cl2 Cs1 Cl2 118.73(10) 4 . ?
Cl2 Cs1 Cl2 81.2(2) 4 8_665 ?
Cl2 Cs1 Cl2 118.73(10) 6_656 7_565 ?
Cl2 Cs1 Cl2 62.37(10) 6_656 . ?
Cl2 Cs1 Cl2 104.0(3) 2_554 8_665 ?
Cl2 Cs1 Cl2 61.21(5) 2_554 . ?
Cl2 Cs1 Cl2 81.2(2) 6_656 2_554 ?
Cl2 Cs1 Cl2 122.74(8) 8_665 . ?
Cl2 Cs1 Cl2 173.95(15) 6_656 8_665 ?
Cl2 Cs1 Cl2 80.9(3) 7_565 . ?
Cl2 Cs1 Cl2 62.37(10) 4 7_565 ?
Cl2 Cs1 Cl2 93.4(3) 4 6_656 ?
Cl2 Cs1 Cl2 122.74(8) 2_554 7_565 ?
Cl2 Cs1 Cl2 61.21(5) 8_665 7_565 ?
Cl2 Cs1 Cl2 173.95(15) 4 2_554 ?
Cl2 Cs1 Cl3 62.24(14) 6_656 5_655 ?
Cl2 Cs1 Cl3 62.92(14) 8_665 5 ?
Cl2 Cs1 Cl3 122.82(15) 6_656 5 ?
Cl2 Cs1 Cl3 112.40(16) 2_554 5_655 ?
Cl2 Cs1 Cl3 116.49(16) 4 2_554 ?
Cl2 Cs1 Cl3 112.40(16) 8_665 5_655 ?
Cl2 Cs1 Cl3 62.92(14) 2_554 5 ?
Cl2 Cs1 Cl3 124.53(15) 7_565 5_655 ?
Cl2 Cs1 Cl3 62.24(14) 4 5_655 ?
Cl2 Cs1 Cl3 116.49(16) 6_656 2_554 ?
Cl2 Cs1 Cl3 122.82(15) 4 5 ?
Cl2 Cs1 Cl3 124.53(15) . 5_655 ?
Cl3 Cs1 Pb1 36.50(4) 5 . ?
Cl3 Cs1 Pb1 91.46(14) 2_554 3 ?
Cl3 Cs1 Pb1 91.46(14) 2_554 . ?
Cl3 Cs1 Pb1 143.47(4) 5_655 . ?
Cl3 Cs1 Pb1 36.50(4) 5 3 ?
Cl3 Cs1 Pb1 143.47(4) 5_655 3 ?
Cl3 Cs1 Cs1 136.81(18) 2_554 6_556 ?
Cl3 Cs1 Cs1 49.6(2) 5 6_556 ?
Cl3 Cs1 Cs1 139.82(19) 5_655 6_556 ?
Cl3 Cs1 Cl2 64.12(14) 2_554 8_665 ?
Cl3 Cs1 Cl2 124.74(16) 2_554 . ?
Cl3 Cs1 Cl2 124.74(16) 2_554 7_565 ?
Cl3 Cs1 Cl2 64.12(14) 2_554 2_554 ?
Cl3 Cs1 Cl2 61.59(16) 5 7_565 ?
Cl3 Cs1 Cl2 61.58(16) 5 . ?
Cl3 Cs1 Cl3 87.2(2) 2_554 5 ?
Cl3 Cs1 Cl3 83.4(3) 2_554 5_655 ?
Cl3 Cs1 Cl3 170.6(4) 5 5_655 ?
Pb1 Cl2 Pb1 162.6(4) 2 . ?
Pb1 Cl2 Cs1 99.7(2) 2 6_556 ?
Pb1 Cl2 Cs1 93.31(17) . 2 ?
Pb1 Cl2 Cs1 87.44(19) 2 . ?
Pb1 Cl2 Cs1 96.44(19) . 6_556 ?
Pb1 Cl2 Cs1 85.32(19) . . ?
Pb1 Cl2 Cs1 90.62(17) 2 2 ?
Cs1 Cl2 Cs1 98.8(2) 6_556 2 ?
Cs1 Cl2 Cs1 168.5(3) 2 . ?
Cs1 Cl2 Cs1 92.77(15) 6_556 . ?
Pb1 Cl3 Pb1 167.5(5) 3_545 . ?
Pb1 Cl3 Cs1 89.2(2) . 5_655 ?
Pb1 Cl3 Cs1 89.8(2) . 5 ?
Pb1 Cl3 Cs1 89.2(2) 3_545 5_655 ?
Pb1 Cl3 Cs1 96.2(3) . 2 ?
Pb1 Cl3 Cs1 96.2(3) 3_545 2 ?
Pb1 Cl3 Cs1 89.8(2) 3_545 5 ?
Cs1 Cl3 Cs1 97.0(3) 2 5 ?
Cs1 Cl3 Cs1 170.6(4) 5 5_655 ?
Cs1 Cl3 Cs1 92.5(2) 2 5_655 ?

_shelx_res_file                  
;
TITL CsPbCl3_0_20 in Pnma
 cspbcl3_0_20.res created by SHELXL-2016/4 at 13:55:28 on 21-Jan-2021
CELL 0.71073 7.868 11.1961 7.8684 90 90 90
ZERR 4 0.0041 0.0011 0.0044 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 Cl Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbCl3_0_20.hkl">
REM </olex2.extras>

WGHT    0.008300   11.380800
EXTI    0.005211
FVAR       0.12200
PB1   3    0.000000    0.000000    0.000000    10.50000    0.03501    0.02954 =
         0.01584   -0.00046   -0.00056   -0.00024
CS1   2    0.485130    0.250000    0.002268    10.50000    0.09778    0.06752 =
         0.05116    0.00000   -0.02041    0.00000
CL2   1    0.215845    0.015960    0.285165    11.00000    0.05295    0.12102 =
         0.08042    0.00684   -0.03736   -0.00195
CL3   1   -0.001914   -0.250000    0.038971    10.50000    0.12022    0.02494 =
         0.10924    0.00000   -0.00091    0.00000
HKLF 4




REM  CsPbCl3_0_20 in Pnma
REM R1 =  0.0383 for     166 Fo > 4sig(Fo)  and  0.0447 for all     195 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0083     11.3793

REM Highest difference peak  0.518,  deepest hole -0.465,  1-sigma level  0.114
Q1    1   0.3439  0.2500 -0.0328  10.50000  0.05    0.52
Q2    1   0.0042 -0.2500 -0.1770  10.50000  0.05    0.48
Q3    1   0.2548  0.1062  0.2523  11.00000  0.05    0.46
Q4    1  -0.0017 -0.1036  0.0069  11.00000  0.05    0.43
;
_shelx_res_checksum              56258
_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_cspbcl3_0_28
_database_code_depnum_ccdc_archive 'CCDC 2060422'
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 chloride'
_chemical_name_systematic        'cesium lead trichloride'
_chemical_formula_moiety         'Cl3 Cs Pb'
_chemical_formula_sum            'Cl3 Cs Pb'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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                   7.862(5)
_cell_length_b                   11.1941(11)
_cell_length_c                   7.868(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     692.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    730
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      1.8130
_cell_measurement_theta_max      27.4370
_shelx_estimated_absorpt_T_max   0.4574
_shelx_estimated_absorpt_T_min   0.3793
_exptl_absorpt_coefficient_mu    30.568
_exptl_absorpt_correction_T_max  2.6364
_exptl_absorpt_correction_T_min  2.1862
_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 0.28(3) GPa
(280000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.289
_diffrn_reflns_Laue_measured_fraction_max 0.238
_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       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2393
_diffrn_reflns_point_group_measured_fraction_full 0.289
_diffrn_reflns_point_group_measured_fraction_max 0.238
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.545
_diffrn_reflns_theta_min         3.640
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.289
_diffrn_measured_fraction_theta_max 0.238
_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                170
_reflns_number_total             200
_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         0.514
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.0040(6)
_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   1.255
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.255
_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)+(0.0105P)²+10.3471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_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 0.000000 0.000000 0.0269(7) Uani 1 2 d S . P . .
Cs1 Cs 0.4840(4) 0.250000 0.0026(3) 0.0726(11) Uani 1 2 d S T P . .
Cl2 Cl 0.2148(9) 0.0168(6) 0.2856(10) 0.085(3) Uani 1 1 d . . . . .
Cl3 Cl -0.0015(13) -0.250000 0.0401(16) 0.083(4) 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 0.036(3) 0.0304(7) 0.015(3) -0.0006(4) -0.0002(3) -0.0001(4)
Cs1 0.092(5) 0.0684(14) 0.057(6) 0.000 -0.0201(10) 0.000
Cl2 0.060(11) 0.121(6) 0.074(13) 0.006(5) -0.040(3) 0.000(4)
Cl3 0.111(19) 0.026(3) 0.11(2) 0.000 -0.002(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 Cs1 4.724(3) 5 ?
Pb1 Cs1 4.724(3) . ?
Pb1 Cl2 2.817(5) . ?
Pb1 Cl2 2.812(5) 6_556 ?
Pb1 Cl2 2.817(5) 5 ?
Pb1 Cl2 2.812(5) 2_554 ?
Pb1 Cl3 2.8163(14) . ?
Pb1 Cl3 2.8163(14) 5 ?
Cs1 Pb1 4.724(3) 3 ?
Cs1 Cs1 5.532(4) 6_556 ?
Cs1 Cl2 4.031(8) . ?
Cs1 Cl2 3.589(9) 4 ?
Cs1 Cl2 4.031(8) 7_565 ?
Cs1 Cl2 3.589(9) 6_656 ?
Cs1 Cl2 3.779(7) 2_554 ?
Cs1 Cl2 3.779(7) 8_665 ?
Cs1 Cl3 4.082(11) 5_655 ?
Cs1 Cl3 3.642(13) 2_554 ?
Cs1 Cl3 3.809(11) 5 ?
Cl2 Pb1 2.812(5) 2 ?
Cl2 Cs1 3.779(7) 2 ?
Cl2 Cs1 3.589(9) 6_556 ?
Cl3 Pb1 2.8163(14) 3_545 ?
Cl3 Cs1 3.642(13) 2 ?
Cl3 Cs1 4.082(11) 5_655 ?
Cl3 Cs1 3.809(11) 5 ?

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
Cs1 Pb1 Cs1 180.0 . 5 ?
Cl2 Pb1 Cs1 53.12(15) 6_556 5 ?
Cl2 Pb1 Cs1 121.74(16) . 5 ?
Cl2 Pb1 Cs1 53.12(15) 2_554 . ?
Cl2 Pb1 Cs1 126.88(15) 2_554 5 ?
Cl2 Pb1 Cs1 58.26(16) . . ?
Cl2 Pb1 Cs1 58.26(16) 5 5 ?
Cl2 Pb1 Cs1 121.74(16) 5 . ?
Cl2 Pb1 Cs1 126.88(15) 6_556 . ?
Cl2 Pb1 Cl2 180.0 . 5 ?
Cl2 Pb1 Cl2 90.28(6) 2_554 . ?
Cl2 Pb1 Cl2 89.72(6) 6_556 . ?
Cl2 Pb1 Cl2 180.0 6_556 2_554 ?
Cl2 Pb1 Cl2 90.28(6) 6_556 5 ?
Cl2 Pb1 Cl2 89.72(6) 2_554 5 ?
Cl2 Pb1 Cl3 90.2(3) 2_554 . ?
Cl2 Pb1 Cl3 89.8(3) 2_554 5 ?
Cl2 Pb1 Cl3 89.8(3) 6_556 . ?
Cl2 Pb1 Cl3 90.2(3) 6_556 5 ?
Cl3 Pb1 Cs1 126.3(2) . . ?
Cl3 Pb1 Cs1 126.3(2) 5 5 ?
Cl3 Pb1 Cs1 53.7(2) 5 . ?
Cl3 Pb1 Cs1 53.7(2) . 5 ?
Cl3 Pb1 Cl2 88.8(3) 5 5 ?
Cl3 Pb1 Cl2 88.8(3) . . ?
Cl3 Pb1 Cl2 91.2(3) 5 . ?
Cl3 Pb1 Cl2 91.2(3) . 5 ?
Cl3 Pb1 Cl3 180.0 . 5 ?
Pb1 Cs1 Pb1 72.66(5) . 3 ?
Pb1 Cs1 Cs1 55.29(3) 3 6_556 ?
Pb1 Cs1 Cs1 55.29(3) . 6_556 ?
Cl2 Cs1 Pb1 147.16(10) 4 . ?
Cl2 Cs1 Pb1 88.76(11) 6_656 . ?
Cl2 Cs1 Pb1 88.76(11) 4 3 ?
Cl2 Cs1 Pb1 36.53(7) 8_665 3 ?
Cl2 Cs1 Pb1 97.64(14) 2_554 3 ?
Cl2 Cs1 Pb1 97.64(14) 8_665 . ?
Cl2 Cs1 Pb1 36.47(7) 7_565 3 ?
Cl2 Cs1 Pb1 87.89(12) . 3 ?
Cl2 Cs1 Pb1 36.53(7) 2_554 . ?
Cl2 Cs1 Pb1 36.47(7) . . ?
Cl2 Cs1 Pb1 87.89(12) 7_565 . ?
Cl2 Cs1 Pb1 147.16(10) 6_656 3 ?
Cl2 Cs1 Cs1 91.37(8) 8_665 6_556 ?
Cl2 Cs1 Cs1 91.37(8) 2_554 6_556 ?
Cl2 Cs1 Cs1 91.87(10) 4 6_556 ?
Cl2 Cs1 Cs1 40.39(12) 7_565 6_556 ?
Cl2 Cs1 Cs1 40.39(12) . 6_556 ?
Cl2 Cs1 Cs1 91.87(10) 6_656 6_556 ?
Cl2 Cs1 Cl2 118.69(10) 4 . ?
Cl2 Cs1 Cl2 81.0(2) 4 8_665 ?
Cl2 Cs1 Cl2 118.69(10) 6_656 7_565 ?
Cl2 Cs1 Cl2 62.49(10) 6_656 . ?
Cl2 Cs1 Cl2 104.4(3) 2_554 8_665 ?
Cl2 Cs1 Cl2 61.35(5) 2_554 . ?
Cl2 Cs1 Cl2 81.0(2) 6_656 2_554 ?
Cl2 Cs1 Cl2 122.97(8) 8_665 . ?
Cl2 Cs1 Cl2 173.58(14) 6_656 8_665 ?
Cl2 Cs1 Cl2 80.7(2) 7_565 . ?
Cl2 Cs1 Cl2 62.49(10) 4 7_565 ?
Cl2 Cs1 Cl2 93.3(2) 4 6_656 ?
Cl2 Cs1 Cl2 122.97(8) 2_554 7_565 ?
Cl2 Cs1 Cl2 61.35(5) 8_665 7_565 ?
Cl2 Cs1 Cl2 173.58(14) 4 2_554 ?
Cl2 Cs1 Cl3 62.25(14) 6_656 5_655 ?
Cl2 Cs1 Cl3 63.13(14) 8_665 5 ?
Cl2 Cs1 Cl3 122.99(14) 6_656 5 ?
Cl2 Cs1 Cl3 112.03(15) 2_554 5_655 ?
Cl2 Cs1 Cl3 116.41(15) 4 2_554 ?
Cl2 Cs1 Cl3 112.03(15) 8_665 5_655 ?
Cl2 Cs1 Cl3 63.13(14) 2_554 5 ?
Cl2 Cs1 Cl3 124.66(14) 7_565 5_655 ?
Cl2 Cs1 Cl3 62.25(14) 4 5_655 ?
Cl2 Cs1 Cl3 116.41(15) 6_656 2_554 ?
Cl2 Cs1 Cl3 122.99(14) 4 5 ?
Cl2 Cs1 Cl3 124.66(14) . 5_655 ?
Cl3 Cs1 Pb1 36.60(4) 5 . ?
Cl3 Cs1 Pb1 91.49(14) 2_554 3 ?
Cl3 Cs1 Pb1 91.49(14) 2_554 . ?
Cl3 Cs1 Pb1 143.37(4) 5_655 . ?
Cl3 Cs1 Pb1 36.60(4) 5 3 ?
Cl3 Cs1 Pb1 143.37(4) 5_655 3 ?
Cl3 Cs1 Cs1 136.87(17) 2_554 6_556 ?
Cl3 Cs1 Cs1 49.78(19) 5 6_556 ?
Cl3 Cs1 Cs1 140.01(18) 5_655 6_556 ?
Cl3 Cs1 Cl2 64.15(14) 2_554 8_665 ?
Cl3 Cs1 Cl2 124.86(15) 2_554 . ?
Cl3 Cs1 Cl2 124.86(15) 2_554 7_565 ?
Cl3 Cs1 Cl2 64.15(14) 2_554 2_554 ?
Cl3 Cs1 Cl2 61.69(16) 5 7_565 ?
Cl3 Cs1 Cl2 61.69(16) 5 . ?
Cl3 Cs1 Cl3 87.1(2) 2_554 5 ?
Cl3 Cs1 Cl3 83.1(2) 2_554 5_655 ?
Cl3 Cs1 Cl3 170.2(4) 5 5_655 ?
Pb1 Cl2 Pb1 162.2(4) 2 . ?
Pb1 Cl2 Cs1 100.0(2) 2 6_556 ?
Pb1 Cl2 Cs1 93.42(16) . 2 ?
Pb1 Cl2 Cs1 87.47(18) 2 . ?
Pb1 Cl2 Cs1 96.64(19) . 6_556 ?
Pb1 Cl2 Cs1 85.27(19) . . ?
Pb1 Cl2 Cs1 90.34(17) 2 2 ?
Cs1 Cl2 Cs1 99.0(2) 6_556 2 ?
Cs1 Cl2 Cs1 168.1(3) 2 . ?
Cs1 Cl2 Cs1 92.91(14) 6_556 . ?
Pb1 Cl3 Pb1 167.1(5) 3_545 . ?
Pb1 Cl3 Cs1 89.2(2) . 5_655 ?
Pb1 Cl3 Cs1 89.7(2) . 5 ?
Pb1 Cl3 Cs1 89.2(2) 3_545 5_655 ?
Pb1 Cl3 Cs1 96.4(2) . 2 ?
Pb1 Cl3 Cs1 96.4(2) 3_545 2 ?
Pb1 Cl3 Cs1 89.7(2) 3_545 5 ?
Cs1 Cl3 Cs1 97.2(3) 2 5 ?
Cs1 Cl3 Cs1 170.2(4) 5 5_655 ?
Cs1 Cl3 Cs1 92.6(2) 2 5_655 ?

_shelx_res_file                  
;
TITL CsPbCl3_0_28 in Pnma
 cspbcl3_0_28.res created by SHELXL-2016/4 at 09:45:06 on 22-Jan-2021
CELL 0.71073 7.8621 11.1941 7.8676 90 90 90
ZERR 4 0.0049 0.0011 0.0052 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 Cl Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbCl3_0_28.hkl">
REM </olex2.extras>

WGHT    0.010500   10.347100
EXTI    0.004021
FVAR       0.11891
PB1   3    0.000000    0.000000    0.000000    10.50000    0.03574    0.03042 =
         0.01457   -0.00055   -0.00016   -0.00014
CS1   2    0.484021    0.250000    0.002642    10.50000    0.09220    0.06843 =
         0.05703    0.00000   -0.02006    0.00000
CL2   1    0.214821    0.016787    0.285596    11.00000    0.05958    0.12083 =
         0.07402    0.00625   -0.03970   -0.00009
CL3   1   -0.001467   -0.250000    0.040093    10.50000    0.11088    0.02632 =
         0.11327    0.00000   -0.00158    0.00000
HKLF 4




REM  CsPbCl3_0_28 in Pnma
REM R1 =  0.0391 for     170 Fo > 4sig(Fo)  and  0.0464 for all     200 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0106     10.3373

REM Highest difference peak  0.514,  deepest hole -0.446,  1-sigma level  0.112
Q1    1   0.3491  0.2500 -0.0216  10.50000  0.05    0.51
Q2    1   0.0048 -0.2500 -0.1824  10.50000  0.05    0.45
Q3    1   0.4921  0.3367 -0.0409  11.00000  0.05    0.42
Q4    1   0.0053 -0.1037  0.0070  11.00000  0.05    0.42
;
_shelx_res_checksum              84944
_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_cspbcl3_0_47
_database_code_depnum_ccdc_archive 'CCDC 2060424'
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 chloride'
_chemical_name_systematic        'cesium lead trichloride'
_chemical_formula_moiety         'Cl3 Cs Pb'
_chemical_formula_sum            'Cl3 Cs Pb'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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                   7.837(4)
_cell_length_b                   11.1675(9)
_cell_length_c                   7.841(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     686.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    844
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      1.8080
_cell_measurement_theta_max      27.5350
_shelx_estimated_absorpt_T_max   0.4574
_shelx_estimated_absorpt_T_min   0.3793
_exptl_absorpt_coefficient_mu    30.841
_exptl_absorpt_correction_T_max  2.6364
_exptl_absorpt_correction_T_min  2.1862
_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 0.47(3) GPa
(470000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.284
_diffrn_reflns_Laue_measured_fraction_max 0.232
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            2392
_diffrn_reflns_point_group_measured_fraction_full 0.284
_diffrn_reflns_point_group_measured_fraction_max 0.232
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         3.649
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.284
_diffrn_measured_fraction_theta_max 0.232
_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                168
_reflns_number_total             195
_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         0.804
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.0029(7)
_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   1.240
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.240
_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)+(0.0204P)²+32.7892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1126
_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 0.000000 0.000000 0.0268(9) Uani 1 2 d S . P . .
Cs1 Cs 0.4788(7) 0.250000 0.0034(5) 0.0719(16) Uani 1 2 d S T P . .
Cl2 Cl 0.2125(16) 0.0173(10) 0.2870(16) 0.083(4) Uani 1 1 d . . . . .
Cl3 Cl 0.001(2) -0.250000 0.041(2) 0.072(6) 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 0.020(4) 0.0306(10) 0.030(4) -0.0009(7) 0.0001(5) -0.0004(7)
Cs1 0.059(9) 0.069(2) 0.088(8) 0.000 -0.0207(16) 0.000
Cl2 0.053(19) 0.124(9) 0.072(18) 0.004(7) -0.038(5) -0.006(7)
Cl3 0.09(3) 0.026(4) 0.10(3) 0.000 -0.002(7) 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 Cs1 4.677(4) . ?
Pb1 Cs1 4.677(4) 5 ?
Pb1 Cl2 2.811(8) 6_556 ?
Pb1 Cl2 2.806(8) . ?
Pb1 Cl2 2.811(8) 2_554 ?
Pb1 Cl2 2.806(8) 5 ?
Pb1 Cl3 2.8107(19) . ?
Pb1 Cl3 2.8107(19) 5 ?
Cs1 Pb1 4.677(4) 3 ?
Cs1 Cs1 5.505(6) 6_656 ?
Cs1 Cl2 4.007(14) 7_565 ?
Cs1 Cl2 3.579(15) 4 ?
Cs1 Cl2 4.007(14) . ?
Cs1 Cl2 3.579(15) 6_656 ?
Cs1 Cl2 3.747(12) 2_554 ?
Cs1 Cl2 3.747(12) 8_665 ?
Cs1 Cl3 4.094(18) 5_655 ?
Cs1 Cl3 3.626(17) 2_554 ?
Cs1 Cl3 3.775(17) 5 ?
Cl2 Pb1 2.812(8) 2 ?
Cl2 Cs1 3.747(12) 2 ?
Cl2 Cs1 3.579(15) 6_556 ?
Cl3 Pb1 2.8107(19) 3_545 ?
Cl3 Cs1 3.626(17) 2 ?
Cl3 Cs1 4.094(18) 5_655 ?
Cl3 Cs1 3.775(17) 5 ?

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
Cs1 Pb1 Cs1 180.0 5 . ?
Cl2 Pb1 Cs1 58.5(3) . . ?
Cl2 Pb1 Cs1 126.8(2) 6_556 . ?
Cl2 Pb1 Cs1 58.5(3) 5 5 ?
Cl2 Pb1 Cs1 121.5(3) 5 . ?
Cl2 Pb1 Cs1 53.2(2) 6_556 5 ?
Cl2 Pb1 Cs1 53.2(2) 2_554 . ?
Cl2 Pb1 Cs1 126.8(2) 2_554 5 ?
Cl2 Pb1 Cs1 121.5(3) . 5 ?
Cl2 Pb1 Cl2 180.0 6_556 2_554 ?
Cl2 Pb1 Cl2 90.31(6) 5 6_556 ?
Cl2 Pb1 Cl2 89.69(6) . 6_556 ?
Cl2 Pb1 Cl2 180.0 . 5 ?
Cl2 Pb1 Cl2 90.31(6) . 2_554 ?
Cl2 Pb1 Cl2 89.69(6) 5 2_554 ?
Cl2 Pb1 Cl3 91.5(4) 5 . ?
Cl2 Pb1 Cl3 88.5(4) 5 5 ?
Cl2 Pb1 Cl3 88.5(4) . . ?
Cl2 Pb1 Cl3 91.5(4) . 5 ?
Cl3 Pb1 Cs1 53.8(3) . 5 ?
Cl3 Pb1 Cs1 53.8(3) 5 . ?
Cl3 Pb1 Cs1 126.2(3) 5 5 ?
Cl3 Pb1 Cs1 126.2(3) . . ?
Cl3 Pb1 Cl2 90.1(4) 5 2_554 ?
Cl3 Pb1 Cl2 90.1(4) . 6_556 ?
Cl3 Pb1 Cl2 89.9(4) 5 6_556 ?
Cl3 Pb1 Cl2 89.9(4) . 2_554 ?
Cl3 Pb1 Cl3 180.0 . 5 ?
Pb1 Cs1 Pb1 73.30(8) . 3 ?
Pb1 Cs1 Cs1 125.11(8) 3 6_656 ?
Pb1 Cs1 Cs1 125.11(8) . 6_656 ?
Cl2 Cs1 Pb1 147.85(18) 4 . ?
Cl2 Cs1 Pb1 88.84(19) 6_656 . ?
Cl2 Cs1 Pb1 88.84(19) 4 3 ?
Cl2 Cs1 Pb1 36.95(13) 8_665 3 ?
Cl2 Cs1 Pb1 98.7(2) 2_554 3 ?
Cl2 Cs1 Pb1 98.7(2) 8_665 . ?
Cl2 Cs1 Pb1 88.4(2) . 3 ?
Cl2 Cs1 Pb1 36.69(11) 7_565 3 ?
Cl2 Cs1 Pb1 36.95(13) 2_554 . ?
Cl2 Cs1 Pb1 88.4(2) 7_565 . ?
Cl2 Cs1 Pb1 36.69(11) . . ?
Cl2 Cs1 Pb1 147.85(18) 6_656 3 ?
Cl2 Cs1 Cs1 127.1(2) 8_665 6_656 ?
Cl2 Cs1 Cs1 127.1(2) 2_554 6_656 ?
Cl2 Cs1 Cs1 46.6(2) 4 6_656 ?
Cl2 Cs1 Cs1 88.92(14) . 6_656 ?
Cl2 Cs1 Cs1 88.92(14) 7_565 6_656 ?
Cl2 Cs1 Cs1 46.6(2) 6_656 6_656 ?
Cl2 Cs1 Cl2 62.66(15) 4 7_565 ?
Cl2 Cs1 Cl2 80.5(4) 4 8_665 ?
Cl2 Cs1 Cl2 62.66(15) 6_656 . ?
Cl2 Cs1 Cl2 118.87(16) 6_656 7_565 ?
Cl2 Cs1 Cl2 105.6(5) 2_554 8_665 ?
Cl2 Cs1 Cl2 124.03(14) 2_554 7_565 ?
Cl2 Cs1 Cl2 80.5(4) 6_656 2_554 ?
Cl2 Cs1 Cl2 61.72(7) 8_665 7_565 ?
Cl2 Cs1 Cl2 172.4(2) 6_656 8_665 ?
Cl2 Cs1 Cl2 80.9(4) . 7_565 ?
Cl2 Cs1 Cl2 118.87(16) 4 . ?
Cl2 Cs1 Cl2 93.1(4) 4 6_656 ?
Cl2 Cs1 Cl2 61.72(7) 2_554 . ?
Cl2 Cs1 Cl2 124.03(14) 8_665 . ?
Cl2 Cs1 Cl2 172.4(2) 4 2_554 ?
Cl2 Cs1 Cl3 61.9(2) 6_656 5_655 ?
Cl2 Cs1 Cl3 63.9(2) 8_665 5 ?
Cl2 Cs1 Cl3 123.5(2) 6_656 5 ?
Cl2 Cs1 Cl3 111.1(2) 2_554 5_655 ?
Cl2 Cs1 Cl3 115.9(2) 4 2_554 ?
Cl2 Cs1 Cl3 111.1(2) 8_665 5_655 ?
Cl2 Cs1 Cl3 63.9(2) 2_554 5 ?
Cl2 Cs1 Cl3 124.5(2) . 5_655 ?
Cl2 Cs1 Cl3 61.9(2) 4 5_655 ?
Cl2 Cs1 Cl3 115.9(2) 6_656 2_554 ?
Cl2 Cs1 Cl3 123.5(2) 4 5 ?
Cl2 Cs1 Cl3 124.5(2) 7_565 5_655 ?
Cl3 Cs1 Pb1 36.93(5) 5 . ?
Cl3 Cs1 Pb1 91.7(2) 2_554 3 ?
Cl3 Cs1 Pb1 91.7(2) 2_554 . ?
Cl3 Cs1 Pb1 143.02(5) 5_655 . ?
Cl3 Cs1 Pb1 36.93(5) 5 3 ?
Cl3 Cs1 Pb1 143.02(5) 5_655 3 ?
Cl3 Cs1 Cs1 132.1(3) 2_554 6_656 ?
Cl3 Cs1 Cs1 140.7(3) 5 6_656 ?
Cl3 Cs1 Cs1 49.5(2) 5_655 6_656 ?
Cl3 Cs1 Cl2 64.2(2) 2_554 8_665 ?
Cl3 Cs1 Cl2 125.3(2) 2_554 7_565 ?
Cl3 Cs1 Cl2 125.3(2) 2_554 . ?
Cl3 Cs1 Cl2 64.2(2) 2_554 2_554 ?
Cl3 Cs1 Cl2 62.2(2) 5 . ?
Cl3 Cs1 Cl2 62.2(2) 5 7_565 ?
Cl3 Cs1 Cl3 87.2(3) 2_554 5 ?
Cl3 Cs1 Cl3 82.5(4) 2_554 5_655 ?
Cl3 Cs1 Cl3 169.7(5) 5 5_655 ?
Pb1 Cl2 Pb1 161.3(6) . 2 ?
Pb1 Cl2 Cs1 96.6(3) . 6_556 ?
Pb1 Cl2 Cs1 89.8(3) 2 2 ?
Pb1 Cl2 Cs1 84.8(3) . . ?
Pb1 Cl2 Cs1 100.8(3) 2 6_556 ?
Pb1 Cl2 Cs1 87.5(3) 2 . ?
Pb1 Cl2 Cs1 94.1(3) . 2 ?
Cs1 Cl2 Cs1 99.5(4) 6_556 2 ?
Cs1 Cl2 Cs1 167.6(4) 2 . ?
Cs1 Cl2 Cs1 92.9(2) 6_556 . ?
Pb1 Cl3 Pb1 166.7(7) 3_545 . ?
Pb1 Cl3 Cs1 89.5(3) . 5_655 ?
Pb1 Cl3 Cs1 89.3(3) . 5 ?
Pb1 Cl3 Cs1 89.5(3) 3_545 5_655 ?
Pb1 Cl3 Cs1 96.6(3) . 2 ?
Pb1 Cl3 Cs1 96.6(3) 3_545 2 ?
Pb1 Cl3 Cs1 89.3(3) 3_545 5 ?
Cs1 Cl3 Cs1 97.9(4) 2 5 ?
Cs1 Cl3 Cs1 169.7(5) 5 5_655 ?
Cs1 Cl3 Cs1 92.4(4) 2 5_655 ?

_shelx_res_file                  
;
TITL 0_45 in Pnma
 cspbcl3_0_47.res created by SHELXL-2016/4 at 12:02:27 on 22-Jan-2021
CELL 0.71073 7.8374 11.1675 7.8411 90 90 90
ZERR 4 0.0036 0.0009 0.0032 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 Cl Cs Pb
UNIT 12 4 4

L.S. 40
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbCl3_0_47.hkl">
REM </olex2.extras>

WGHT    0.020400   32.789200
EXTI    0.002931
FVAR       0.11684
PB1   3    0.000000    0.000000    0.000000    10.50000    0.02024    0.03055 =
         0.02959   -0.00090    0.00015   -0.00040
CS1   2    0.478799    0.250000    0.003441    10.50000    0.05932    0.06868 =
         0.08781    0.00000   -0.02067    0.00000
CL2   1    0.212494    0.017264    0.286972    11.00000    0.05294    0.12356 =
         0.07196    0.00374   -0.03755   -0.00576
CL3   1    0.000723   -0.250000    0.041446    10.50000    0.08756    0.02568 =
         0.10155    0.00000   -0.00208    0.00000
HKLF 4




REM  0_45 in Pnma
REM R1 =  0.0465 for     168 Fo > 4sig(Fo)  and  0.0528 for all     195 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0203     32.7944

REM Highest difference peak  0.804,  deepest hole -0.847,  1-sigma level  0.170
Q1    1   0.3726  0.2500 -0.2139  10.50000  0.05    0.80
Q2    1   0.3762  0.2500  0.2234  10.50000  0.05    0.74
Q3    1   0.5985  0.2500  0.1163  10.50000  0.05    0.66
Q4    1  -0.2102 -0.2500 -0.1012  10.50000  0.05    0.56
;
_shelx_res_checksum              63430
_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_cspbcl3_0_60
_database_code_depnum_ccdc_archive 'CCDC 2060425'
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 chloride'
_chemical_name_systematic        'cesium lead trichloride'
_chemical_formula_moiety         'Cl3 Cs Pb'
_chemical_formula_sum            'Cl3 Cs Pb'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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                   7.815(5)
_cell_length_b                   11.1461(10)
_cell_length_c                   7.822(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     681.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    849
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      1.8320
_cell_measurement_theta_max      27.6100
_shelx_estimated_absorpt_T_max   0.4574
_shelx_estimated_absorpt_T_min   0.3793
_exptl_absorpt_coefficient_mu    31.065
_exptl_absorpt_correction_T_max  2.6364
_exptl_absorpt_correction_T_min  2.1862
_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 0.60(3) GPa
(600000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.293
_diffrn_reflns_Laue_measured_fraction_max 0.241
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            2339
_diffrn_reflns_point_group_measured_fraction_full 0.293
_diffrn_reflns_point_group_measured_fraction_max 0.241
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.678
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.293
_diffrn_measured_fraction_theta_max 0.241
_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                168
_reflns_number_total             201
_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         0.615
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       0.0035(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   1.312
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.312
_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)+24.2488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0962
_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 0.000000 0.000000 0.0286(8) Uani 1 2 d S . P . .
Cs1 Cs 0.4773(6) 0.250000 0.0038(5) 0.0738(15) Uani 1 2 d S T P . .
Cl2 Cl 0.2111(14) 0.0184(9) 0.2898(14) 0.084(4) Uani 1 1 d . . . . .
Cl3 Cl 0.001(2) -0.250000 0.044(2) 0.077(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 0.021(4) 0.0328(9) 0.032(4) -0.0011(6) -0.0002(5) 0.0000(7)
Cs1 0.054(10) 0.0690(19) 0.098(8) 0.000 -0.0202(15) 0.000
Cl2 0.04(2) 0.127(8) 0.09(2) 0.000(7) -0.037(4) -0.004(7)
Cl3 0.08(3) 0.029(4) 0.12(3) 0.000 -0.005(7) 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 Cs1 4.656(4) . ?
Pb1 Cs1 4.656(4) 5 ?
Pb1 Cl2 2.811(7) . ?
Pb1 Cl2 2.801(7) 6_556 ?
Pb1 Cl2 2.811(7) 5 ?
Pb1 Cl2 2.801(7) 2_554 ?
Pb1 Cl3 2.808(2) 5 ?
Pb1 Cl3 2.808(2) . ?
Cs1 Pb1 4.656(4) 3 ?
Cs1 Cs1 5.487(6) 6_656 ?
Cs1 Cl2 3.999(12) 7_565 ?
Cs1 Cl2 3.551(13) 4 ?
Cs1 Cl2 3.999(12) . ?
Cs1 Cl2 3.551(13) 6_656 ?
Cs1 Cl2 3.731(11) 2_554 ?
Cs1 Cl2 3.731(11) 8_665 ?
Cs1 Cl3 4.096(17) 5_655 ?
Cs1 Cl3 3.600(17) 2_554 ?
Cs1 Cl3 3.755(17) 5 ?
Cl2 Pb1 2.801(7) 2 ?
Cl2 Cs1 3.731(11) 2 ?
Cl2 Cs1 3.551(13) 6_556 ?
Cl3 Pb1 2.808(2) 3_545 ?
Cl3 Cs1 3.600(17) 2 ?
Cl3 Cs1 4.096(17) 5_655 ?
Cl3 Cs1 3.755(17) 5 ?

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
Cs1 Pb1 Cs1 180.0 5 . ?
Cl2 Pb1 Cs1 126.7(2) 6_556 . ?
Cl2 Pb1 Cs1 58.7(2) . . ?
Cl2 Pb1 Cs1 126.7(2) 2_554 5 ?
Cl2 Pb1 Cs1 53.3(2) 2_554 . ?
Cl2 Pb1 Cs1 121.3(2) . 5 ?
Cl2 Pb1 Cs1 121.3(2) 5 . ?
Cl2 Pb1 Cs1 58.7(2) 5 5 ?
Cl2 Pb1 Cs1 53.3(2) 6_556 5 ?
Cl2 Pb1 Cl2 180.0 . 5 ?
Cl2 Pb1 Cl2 90.33(7) 2_554 . ?
Cl2 Pb1 Cl2 89.67(7) 6_556 . ?
Cl2 Pb1 Cl2 180.0 6_556 2_554 ?
Cl2 Pb1 Cl2 90.33(7) 6_556 5 ?
Cl2 Pb1 Cl2 89.67(7) 2_554 5 ?
Cl2 Pb1 Cl3 90.2(4) 2_554 5 ?
Cl2 Pb1 Cl3 89.8(4) 2_554 . ?
Cl2 Pb1 Cl3 89.8(4) 6_556 5 ?
Cl2 Pb1 Cl3 90.2(4) 6_556 . ?
Cl3 Pb1 Cs1 126.3(3) 5 5 ?
Cl3 Pb1 Cs1 126.3(3) . . ?
Cl3 Pb1 Cs1 53.7(3) . 5 ?
Cl3 Pb1 Cs1 53.7(3) 5 . ?
Cl3 Pb1 Cl2 91.6(4) . 5 ?
Cl3 Pb1 Cl2 91.6(4) 5 . ?
Cl3 Pb1 Cl2 88.4(4) . . ?
Cl3 Pb1 Cl2 88.4(4) 5 5 ?
Cl3 Pb1 Cl3 180.0 5 . ?
Pb1 Cs1 Pb1 73.53(8) . 3 ?
Pb1 Cs1 Cs1 125.10(8) 3 6_656 ?
Pb1 Cs1 Cs1 125.10(8) . 6_656 ?
Cl2 Cs1 Pb1 148.23(17) 4 . ?
Cl2 Cs1 Pb1 88.86(17) 6_656 . ?
Cl2 Cs1 Pb1 88.86(17) 4 3 ?
Cl2 Cs1 Pb1 36.98(12) 8_665 3 ?
Cl2 Cs1 Pb1 99.3(2) 2_554 3 ?
Cl2 Cs1 Pb1 99.3(2) 8_665 . ?
Cl2 Cs1 Pb1 88.46(18) . 3 ?
Cl2 Cs1 Pb1 36.93(11) 7_565 3 ?
Cl2 Cs1 Pb1 36.98(12) 2_554 . ?
Cl2 Cs1 Pb1 88.46(18) 7_565 . ?
Cl2 Cs1 Pb1 36.93(11) . . ?
Cl2 Cs1 Pb1 148.23(17) 6_656 3 ?
Cl2 Cs1 Cs1 126.6(2) 8_665 6_656 ?
Cl2 Cs1 Cs1 126.6(2) 2_554 6_656 ?
Cl2 Cs1 Cs1 46.71(19) 4 6_656 ?
Cl2 Cs1 Cs1 88.72(13) . 6_656 ?
Cl2 Cs1 Cs1 88.72(13) 7_565 6_656 ?
Cl2 Cs1 Cs1 46.71(19) 6_656 6_656 ?
Cl2 Cs1 Cl2 62.88(14) 4 7_565 ?
Cl2 Cs1 Cl2 79.9(3) 4 8_665 ?
Cl2 Cs1 Cl2 62.88(14) 6_656 . ?
Cl2 Cs1 Cl2 118.84(15) 6_656 7_565 ?
Cl2 Cs1 Cl2 106.6(4) 2_554 8_665 ?
Cl2 Cs1 Cl2 124.29(14) 2_554 7_565 ?
Cl2 Cs1 Cl2 79.9(3) 6_656 2_554 ?
Cl2 Cs1 Cl2 61.85(7) 8_665 7_565 ?
Cl2 Cs1 Cl2 171.9(2) 6_656 8_665 ?
Cl2 Cs1 Cl2 80.4(4) . 7_565 ?
Cl2 Cs1 Cl2 118.84(15) 4 . ?
Cl2 Cs1 Cl2 93.3(4) 4 6_656 ?
Cl2 Cs1 Cl2 61.85(7) 2_554 . ?
Cl2 Cs1 Cl2 124.29(14) 8_665 . ?
Cl2 Cs1 Cl2 171.9(2) 4 2_554 ?
Cl2 Cs1 Cl3 61.9(2) 6_656 5_655 ?
Cl2 Cs1 Cl3 64.1(2) 8_665 5 ?
Cl2 Cs1 Cl3 123.9(2) 6_656 5 ?
Cl2 Cs1 Cl3 110.6(2) 2_554 5_655 ?
Cl2 Cs1 Cl3 115.5(2) 4 2_554 ?
Cl2 Cs1 Cl3 110.6(2) 8_665 5_655 ?
Cl2 Cs1 Cl3 64.1(2) 2_554 5 ?
Cl2 Cs1 Cl3 124.7(2) . 5_655 ?
Cl2 Cs1 Cl3 61.9(2) 4 5_655 ?
Cl2 Cs1 Cl3 115.5(2) 6_656 2_554 ?
Cl2 Cs1 Cl3 123.9(2) 4 5 ?
Cl2 Cs1 Cl3 124.7(2) 7_565 5_655 ?
Cl3 Cs1 Pb1 37.09(5) 5 . ?
Cl3 Cs1 Pb1 91.8(2) 2_554 3 ?
Cl3 Cs1 Pb1 91.8(2) 2_554 . ?
Cl3 Cs1 Pb1 142.86(6) 5_655 . ?
Cl3 Cs1 Pb1 37.09(5) 5 3 ?
Cl3 Cs1 Pb1 142.86(6) 5_655 3 ?
Cl3 Cs1 Cs1 131.9(3) 2_554 6_656 ?
Cl3 Cs1 Cs1 141.1(3) 5 6_656 ?
Cl3 Cs1 Cs1 49.8(2) 5_655 6_656 ?
Cl3 Cs1 Cl2 64.6(2) 2_554 8_665 ?
Cl3 Cs1 Cl2 125.7(2) 2_554 7_565 ?
Cl3 Cs1 Cl2 125.7(2) 2_554 . ?
Cl3 Cs1 Cl2 64.6(2) 2_554 2_554 ?
Cl3 Cs1 Cl2 62.5(2) 5 . ?
Cl3 Cs1 Cl2 62.5(2) 5 7_565 ?
Cl3 Cs1 Cl3 87.0(3) 2_554 5 ?
Cl3 Cs1 Cl3 82.0(4) 2_554 5_655 ?
Cl3 Cs1 Cl3 169.0(5) 5 5_655 ?
Pb1 Cl2 Pb1 160.3(6) 2 . ?
Pb1 Cl2 Cs1 101.6(3) 2 6_556 ?
Pb1 Cl2 Cs1 94.1(3) . 2 ?
Pb1 Cl2 Cs1 87.5(3) 2 . ?
Pb1 Cl2 Cs1 96.8(3) . 6_556 ?
Pb1 Cl2 Cs1 84.3(3) . . ?
Pb1 Cl2 Cs1 89.8(3) 2 2 ?
Cs1 Cl2 Cs1 100.1(3) 6_556 2 ?
Cs1 Cl2 Cs1 166.8(4) 2 . ?
Cs1 Cl2 Cs1 93.0(2) 6_556 . ?
Pb1 Cl3 Pb1 165.9(7) 3_545 . ?
Pb1 Cl3 Cs1 89.5(3) . 5_655 ?
Pb1 Cl3 Cs1 89.2(3) . 5 ?
Pb1 Cl3 Cs1 89.5(3) 3_545 5_655 ?
Pb1 Cl3 Cs1 97.1(3) . 2 ?
Pb1 Cl3 Cs1 97.1(3) 3_545 2 ?
Pb1 Cl3 Cs1 89.2(3) 3_545 5 ?
Cs1 Cl3 Cs1 98.4(4) 2 5 ?
Cs1 Cl3 Cs1 169.0(5) 5 5_655 ?
Cs1 Cl3 Cs1 92.5(3) 2 5_655 ?

_shelx_res_file                  
;
TITL 0_55 in Pnma
 cspbcl3_0_60.res created by SHELXL-2016/4 at 13:01:36 on 22-Jan-2021
CELL 0.71073 7.8145 11.1461 7.8223 90 90 90
ZERR 4 0.005 0.001 0.0049 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 Cl Cs Pb
UNIT 12 4 4

L.S. 40
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbCl3_0_60.hkl">
REM </olex2.extras>

WGHT    0.000000   24.248800
EXTI    0.003450
FVAR       0.11622
PB1   3    0.000000    0.000000    0.000000    10.50000    0.02071    0.03285 =
         0.03218   -0.00107   -0.00018   -0.00001
CS1   2    0.477260    0.250000    0.003793    10.50000    0.05409    0.06897 =
         0.09823    0.00000   -0.02018    0.00000
CL2   1    0.211074    0.018444    0.289766    11.00000    0.03822    0.12681 =
         0.08796    0.00029   -0.03736   -0.00433
CL3   1    0.000837   -0.250000    0.044071    10.50000    0.08351    0.02904 =
         0.11861    0.00000   -0.00526    0.00000
HKLF 4




REM  0_55 in Pnma
REM R1 =  0.0456 for     168 Fo > 4sig(Fo)  and  0.0520 for all     201 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0000     25.1811

REM Highest difference peak  0.615,  deepest hole -0.640,  1-sigma level  0.167
Q1    1   0.3652  0.2500  0.2392  10.50000  0.05    0.61
Q2    1   0.3862  0.2500 -0.2222  10.50000  0.05    0.57
Q3    1   0.5794  0.2500  0.1259  10.50000  0.05    0.55
Q4    1  -0.0292 -0.1078  0.0032  11.00000  0.05    0.54
;
_shelx_res_checksum              5621
_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_cspbcl3_atm
_database_code_depnum_ccdc_archive 'CCDC 2060427'
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             2021-01-21
_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 chloride'
_chemical_name_systematic        'cesium lead trichloride'
_chemical_formula_moiety         'Cl3 Cs Pb'
_chemical_formula_sum            'Cl3 Cs Pb'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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                   7.8935(5)
_cell_length_b                   11.2387(4)
_cell_length_c                   7.8931(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     700.22(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    294(2)
_cell_measurement_theta_min      3.6170
_cell_measurement_theta_max      30.0210
_shelx_estimated_absorpt_T_max   2.1095
_shelx_estimated_absorpt_T_min   1.0000
_exptl_absorpt_coefficient_mu    30.227
_exptl_absorpt_correction_T_min  0.47405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15074
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.313
_diffrn_reflns_theta_min         3.154
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 10.3200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_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                633
_reflns_number_total             1074
_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         1.549
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.0080(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   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         1074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.142
_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)+(0.0225P)²+2.6567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0787
_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 0.000000 0.000000 0.02263(19) Uani 1 2 d S . P . .
Cs1 Cs 0.48674(13) 0.250000 0.00195(13) 0.0726(3) Uani 1 2 d S T P . .
Cl2 Cl 0.2137(4) 0.0170(2) 0.2866(3) 0.0770(9) Uani 1 1 d . . . . .
Cl3 Cl -0.0028(5) -0.250000 0.0328(6) 0.0891(19) 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 0.0232(2) 0.0222(2) 0.0224(2) -0.00033(16) -0.00004(14) 0.00058(13)
Cs1 0.0788(8) 0.0627(6) 0.0763(8) 0.000 -0.0233(5) 0.000
Cl2 0.0606(16) 0.111(2) 0.0591(14) -0.0019(16) -0.0362(13) 0.0063(15)
Cl3 0.130(5) 0.0222(15) 0.116(4) 0.000 -0.007(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 Cl2 2.825(2) 6_556 ?
Pb1 Cl2 2.828(2) 5 ?
Pb1 Cl2 2.828(2) . ?
Pb1 Cl2 2.825(2) 2_554 ?
Pb1 Cl3 2.8217(5) . ?
Pb1 Cl3 2.8217(5) 5 ?
Cs1 Cs1 5.5597(14) 6_556 ?
Cs1 Cs1 5.5597(14) 6_656 ?
Cs1 Cs1 5.6032(14) 6 ?
Cs1 Cl2 3.795(3) 8_665 ?
Cs1 Cl2 3.585(3) 6_656 ?
Cs1 Cl2 3.795(3) 2_554 ?
Cs1 Cl2 4.068(3) . ?
Cs1 Cl2 3.585(3) 4 ?
Cs1 Cl2 4.068(3) 7_565 ?
Cs1 Cl3 3.830(4) 5 ?
Cs1 Cl3 4.083(4) 5_655 ?
Cs1 Cl3 3.705(5) 2_554 ?
Cl2 Pb1 2.825(2) 2 ?
Cl2 Cs1 3.795(3) 2 ?
Cl2 Cs1 3.585(3) 6_556 ?
Cl3 Pb1 2.8217(5) 3_545 ?
Cl3 Cs1 3.830(4) 5 ?
Cl3 Cs1 4.083(4) 5_655 ?
Cl3 Cs1 3.705(5) 2 ?

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
Cl2 Pb1 Cl2 180.0 6_556 2_554 ?
Cl2 Pb1 Cl2 180.0 . 5 ?
Cl2 Pb1 Cl2 89.750(15) 2_554 5 ?
Cl2 Pb1 Cl2 90.250(15) 2_554 . ?
Cl2 Pb1 Cl2 90.250(15) 6_556 5 ?
Cl2 Pb1 Cl2 89.750(15) 6_556 . ?
Cl3 Pb1 Cl2 90.08(11) 5 . ?
Cl3 Pb1 Cl2 90.37(11) . 6_556 ?
Cl3 Pb1 Cl2 89.63(11) . 2_554 ?
Cl3 Pb1 Cl2 89.92(11) . . ?
Cl3 Pb1 Cl2 90.37(11) 5 2_554 ?
Cl3 Pb1 Cl2 89.63(11) 5 6_556 ?
Cl3 Pb1 Cl2 89.92(11) 5 5 ?
Cl3 Pb1 Cl2 90.08(11) . 5 ?
Cl3 Pb1 Cl3 180.0 5 . ?
Cs1 Cs1 Cs1 90.45(3) 6_656 6_556 ?
Cs1 Cs1 Cs1 179.55(3) 6_656 6 ?
Cs1 Cs1 Cs1 89.995(6) 6_556 6 ?
Cl2 Cs1 Cs1 46.94(5) 4 6_656 ?
Cl2 Cs1 Cs1 91.08(3) . 6 ?
Cl2 Cs1 Cs1 133.04(5) 6_656 6 ?
Cl2 Cs1 Cs1 46.94(5) 6_656 6_656 ?
Cl2 Cs1 Cs1 40.09(4) . 6_556 ?
Cl2 Cs1 Cs1 127.70(5) 2_554 6_656 ?
Cl2 Cs1 Cs1 52.29(5) 8_665 6 ?
Cl2 Cs1 Cs1 89.26(4) 7_565 6_656 ?
Cl2 Cs1 Cs1 40.09(4) 7_565 6_556 ?
Cl2 Cs1 Cs1 89.26(4) . 6_656 ?
Cl2 Cs1 Cs1 133.04(5) 4 6 ?
Cl2 Cs1 Cs1 91.54(4) 4 6_556 ?
Cl2 Cs1 Cs1 52.29(5) 2_554 6 ?
Cl2 Cs1 Cs1 91.54(4) 6_656 6_556 ?
Cl2 Cs1 Cs1 91.08(3) 7_565 6 ?
Cl2 Cs1 Cs1 91.12(3) 2_554 6_556 ?
Cl2 Cs1 Cs1 91.12(3) 8_665 6_556 ?
Cl2 Cs1 Cs1 127.70(5) 8_665 6_656 ?
Cl2 Cs1 Cl2 122.38(3) 2_554 7_565 ?
Cl2 Cs1 Cl2 80.76(8) 4 8_665 ?
Cl2 Cs1 Cl2 62.45(4) 4 7_565 ?
Cl2 Cs1 Cl2 93.84(10) 4 6_656 ?
Cl2 Cs1 Cl2 104.53(10) 2_554 8_665 ?
Cl2 Cs1 Cl2 118.54(4) 4 . ?
Cl2 Cs1 Cl2 80.13(9) 7_565 . ?
Cl2 Cs1 Cl2 62.45(4) 6_656 . ?
Cl2 Cs1 Cl2 174.04(6) 6_656 8_665 ?
Cl2 Cs1 Cl2 61.147(16) 2_554 . ?
Cl2 Cs1 Cl2 80.76(8) 6_656 2_554 ?
Cl2 Cs1 Cl2 122.38(3) 8_665 . ?
Cl2 Cs1 Cl2 118.54(4) 6_656 7_565 ?
Cl2 Cs1 Cl2 174.04(6) 4 2_554 ?
Cl2 Cs1 Cl2 61.148(16) 8_665 7_565 ?
Cl2 Cs1 Cl3 124.45(6) 7_565 5_655 ?
Cl2 Cs1 Cl3 62.14(6) 6_656 5_655 ?
Cl2 Cs1 Cl3 122.13(6) 4 5 ?
Cl2 Cs1 Cl3 122.13(6) 6_656 5 ?
Cl2 Cs1 Cl3 112.70(6) 8_665 5_655 ?
Cl2 Cs1 Cl3 63.38(6) 2_554 5 ?
Cl2 Cs1 Cl3 62.14(6) 4 5_655 ?
Cl2 Cs1 Cl3 63.38(6) 8_665 5 ?
Cl2 Cs1 Cl3 112.70(6) 2_554 5_655 ?
Cl2 Cs1 Cl3 116.63(6) 6_656 2_554 ?
Cl2 Cs1 Cl3 116.63(6) 4 2_554 ?
Cl2 Cs1 Cl3 124.45(6) . 5_655 ?
Cl3 Cs1 Cs1 48.88(7) 5 6_556 ?
Cl3 Cs1 Cs1 139.33(8) 5 6_656 ?
Cl3 Cs1 Cs1 48.63(7) 5_655 6_656 ?
Cl3 Cs1 Cs1 139.08(7) 5_655 6_556 ?
Cl3 Cs1 Cs1 41.11(7) 5 6 ?
Cl3 Cs1 Cs1 132.81(7) 2_554 6_656 ?
Cl3 Cs1 Cs1 130.93(7) 5_655 6 ?
Cl3 Cs1 Cs1 136.73(7) 2_554 6_556 ?
Cl3 Cs1 Cs1 46.74(7) 2_554 6 ?
Cl3 Cs1 Cl2 60.73(6) 5 . ?
Cl3 Cs1 Cl2 64.31(5) 2_554 2_554 ?
Cl3 Cs1 Cl2 124.76(6) 2_554 7_565 ?
Cl3 Cs1 Cl2 124.76(6) 2_554 . ?
Cl3 Cs1 Cl2 60.73(6) 5 7_565 ?
Cl3 Cs1 Cl2 64.31(5) 2_554 8_665 ?
Cl3 Cs1 Cl3 87.85(9) 2_554 5 ?
Cl3 Cs1 Cl3 84.19(10) 2_554 5_655 ?
Cl3 Cs1 Cl3 172.04(14) 5 5_655 ?
Pb1 Cl2 Pb1 161.70(13) 2 . ?
Pb1 Cl2 Cs1 99.88(8) 2 6_556 ?
Pb1 Cl2 Cs1 85.29(7) . . ?
Pb1 Cl2 Cs1 87.08(7) 2 . ?
Pb1 Cl2 Cs1 97.10(7) . 6_556 ?
Pb1 Cl2 Cs1 90.74(7) 2 2 ?
Pb1 Cl2 Cs1 93.21(7) . 2 ?
Cs1 Cl2 Cs1 167.79(9) 2 . ?
Cs1 Cl2 Cs1 92.97(6) 6_556 . ?
Cs1 Cl2 Cs1 99.24(8) 6_556 2 ?
Pb1 Cl3 Pb1 169.43(19) 3_545 . ?
Pb1 Cl3 Cs1 95.25(10) 3_545 2 ?
Pb1 Cl3 Cs1 89.20(8) . 5_655 ?
Pb1 Cl3 Cs1 89.20(8) 3_545 5_655 ?
Pb1 Cl3 Cs1 95.25(10) . 2 ?
Pb1 Cl3 Cs1 90.07(8) 3_545 5 ?
Pb1 Cl3 Cs1 90.07(8) . 5 ?
Cs1 Cl3 Cs1 172.04(14) 5 5_655 ?
Cs1 Cl3 Cs1 91.89(9) 2 5_655 ?
Cs1 Cl3 Cs1 96.07(11) 2 5 ?

_shelx_res_file                  
;
TITL CsPbCl3_atm in Pnma
 cspbcl3_atm.res created by SHELXL-2016/4 at 09:49:13 on 21-Jan-2021
CELL 0.71073 7.8935 11.2387 7.8931 90 90 90
ZERR 4 0.0005 0.0004 0.0005 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 Cl Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbCl3_atm.hkl">
REM </olex2.extras>

WGHT    0.022500    2.656700
EXTI    0.007958
FVAR       0.22900
PB1   3    0.000000    0.000000    0.000000    10.50000    0.02322    0.02223 =
         0.02244   -0.00033   -0.00004    0.00058
CS1   2    0.486744    0.250000    0.001947    10.50000    0.07880    0.06271 =
         0.07628    0.00000   -0.02328    0.00000
CL2   1    0.213723    0.017022    0.286579    11.00000    0.06064    0.11132 =
         0.05909   -0.00185   -0.03616    0.00630
CL3   1   -0.002802   -0.250000    0.032799    10.50000    0.12956    0.02222 =
         0.11553    0.00000   -0.00692    0.00000
HKLF 4




REM  CsPbCl3_atm in Pnma
REM R1 =  0.0338 for     633 Fo > 4sig(Fo)  and  0.0639 for all    1074 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0225      2.6563

REM Highest difference peak  1.549,  deepest hole -1.347,  1-sigma level  0.252
Q1    1   0.0003 -0.0703  0.0011  11.00000  0.05    1.55
Q2    1  -0.0902  0.0004 -0.0427  11.00000  0.05    1.12
Q3    1   0.0023 -0.3594  0.0442  11.00000  0.05    1.01
Q4    1   0.0904  0.0012 -0.0436  11.00000  0.05    0.98
;
_shelx_res_checksum              11053
_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_cspbcl3_0_66
_database_code_depnum_ccdc_archive 'CCDC 2060426'
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 chloride'
_chemical_name_systematic        'cesium lead trichloride'
_chemical_formula_moiety         'Cl3 Cs Pb'
_chemical_formula_sum            'Cl3 Cs Pb'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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                   7.8069(7)
_cell_length_b                   11.1263(10)
_cell_length_c                   7.8069(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     678.12(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    833
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      1.8260
_cell_measurement_theta_max      26.7740
_shelx_estimated_absorpt_T_max   0.4574
_shelx_estimated_absorpt_T_min   0.3793
_exptl_absorpt_coefficient_mu    31.212
_exptl_absorpt_correction_T_max  2.6364
_exptl_absorpt_correction_T_min  2.1862
_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 0.66(3) GPa
(660000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.287
_diffrn_reflns_Laue_measured_fraction_max 0.253
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            2384
_diffrn_reflns_point_group_measured_fraction_full 0.287
_diffrn_reflns_point_group_measured_fraction_max 0.253
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.857
_diffrn_reflns_theta_min         3.662
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.287
_diffrn_measured_fraction_theta_max 0.253
_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                162
_reflns_number_total             193
_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         0.985
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0025(8)
_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   1.274
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.274
_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)+(0.0256P)²+40.7188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1339
_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 0.000000 0.000000 0.0270(11) Uani 1 2 d S . P . .
Cs1 Cs 0.4759(8) 0.250000 0.0040(6) 0.0718(18) Uani 1 2 d S T P . .
Cl2 Cl 0.2109(19) 0.0180(11) 0.2884(18) 0.084(5) Uani 1 1 d . . . . .
Cl3 Cl 0.002(2) -0.250000 0.043(3) 0.074(6) 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 0.022(5) 0.0305(11) 0.029(4) -0.0014(7) 0.0001(6) -0.0010(8)
Cs1 0.062(11) 0.068(2) 0.086(9) 0.000 -0.0200(18) 0.000
Cl2 0.05(2) 0.128(10) 0.07(2) -0.003(8) -0.036(6) -0.004(9)
Cl3 0.07(4) 0.027(5) 0.13(3) 0.000 -0.007(8) 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 Cs1 4.642(5) . ?
Pb1 Cs1 4.642(5) 5 ?
Pb1 Cl2 2.804(9) 6_556 ?
Pb1 Cl2 2.797(9) . ?
Pb1 Cl2 2.804(9) 2_554 ?
Pb1 Cl2 2.797(9) 5 ?
Pb1 Cl3 2.801(2) 5 ?
Pb1 Cl3 2.801(2) . ?
Cs1 Pb1 4.642(5) 3 ?
Cs1 Cs1 5.476(6) 6_656 ?
Cs1 Cl2 3.984(16) . ?
Cs1 Cl2 3.557(17) 4 ?
Cs1 Cl2 3.984(16) 7_565 ?
Cs1 Cl2 3.557(17) 6_656 ?
Cs1 Cl2 3.722(14) 2_554 ?
Cs1 Cl2 3.722(14) 8_665 ?
Cs1 Cl3 4.09(2) 5_655 ?
Cs1 Cl3 3.61(2) 2_554 ?
Cs1 Cl3 3.75(2) 5 ?
Cl2 Pb1 2.804(9) 2 ?
Cl2 Cs1 3.722(14) 2 ?
Cl2 Cs1 3.557(17) 6_556 ?
Cl3 Pb1 2.801(2) 3_545 ?
Cl3 Cs1 3.61(2) 2 ?
Cl3 Cs1 4.09(2) 5_655 ?
Cl3 Cs1 3.75(2) 5 ?

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
Cs1 Pb1 Cs1 180.0 5 . ?
Cl2 Pb1 Cs1 58.7(3) . . ?
Cl2 Pb1 Cs1 126.7(3) 6_556 . ?
Cl2 Pb1 Cs1 58.7(3) 5 5 ?
Cl2 Pb1 Cs1 121.3(3) 5 . ?
Cl2 Pb1 Cs1 53.3(3) 6_556 5 ?
Cl2 Pb1 Cs1 53.3(3) 2_554 . ?
Cl2 Pb1 Cs1 126.7(3) 2_554 5 ?
Cl2 Pb1 Cs1 121.3(3) . 5 ?
Cl2 Pb1 Cl2 180.0(4) 6_556 2_554 ?
Cl2 Pb1 Cl2 90.31(7) 5 6_556 ?
Cl2 Pb1 Cl2 89.69(7) . 6_556 ?
Cl2 Pb1 Cl2 180.0 . 5 ?
Cl2 Pb1 Cl2 90.31(7) . 2_554 ?
Cl2 Pb1 Cl2 89.69(7) 5 2_554 ?
Cl2 Pb1 Cl3 88.4(5) 5 5 ?
Cl2 Pb1 Cl3 91.6(5) 5 . ?
Cl2 Pb1 Cl3 91.6(5) . 5 ?
Cl2 Pb1 Cl3 88.4(5) . . ?
Cl3 Pb1 Cs1 126.2(4) 5 5 ?
Cl3 Pb1 Cs1 126.2(4) . . ?
Cl3 Pb1 Cs1 53.8(4) . 5 ?
Cl3 Pb1 Cs1 53.8(4) 5 . ?
Cl3 Pb1 Cl2 89.7(5) . 2_554 ?
Cl3 Pb1 Cl2 89.7(5) 5 6_556 ?
Cl3 Pb1 Cl2 90.3(5) . 6_556 ?
Cl3 Pb1 Cl2 90.3(5) 5 2_554 ?
Cl3 Pb1 Cl3 180.0 5 . ?
Pb1 Cs1 Pb1 73.64(9) . 3 ?
Pb1 Cs1 Cs1 125.12(9) 3 6_656 ?
Pb1 Cs1 Cs1 125.12(9) . 6_656 ?
Cl2 Cs1 Pb1 148.3(2) 4 . ?
Cl2 Cs1 Pb1 88.9(2) 6_656 . ?
Cl2 Cs1 Pb1 88.9(2) 4 3 ?
Cl2 Cs1 Pb1 37.16(15) 8_665 3 ?
Cl2 Cs1 Pb1 99.4(3) 2_554 3 ?
Cl2 Cs1 Pb1 99.4(3) 8_665 . ?
Cl2 Cs1 Pb1 36.85(13) 7_565 3 ?
Cl2 Cs1 Pb1 88.6(2) . 3 ?
Cl2 Cs1 Pb1 37.16(15) 2_554 . ?
Cl2 Cs1 Pb1 36.85(13) . . ?
Cl2 Cs1 Pb1 88.6(2) 7_565 . ?
Cl2 Cs1 Pb1 148.3(2) 6_656 3 ?
Cl2 Cs1 Cs1 126.6(3) 8_665 6_656 ?
Cl2 Cs1 Cs1 126.6(3) 2_554 6_656 ?
Cl2 Cs1 Cs1 46.6(2) 4 6_656 ?
Cl2 Cs1 Cs1 88.81(16) 7_565 6_656 ?
Cl2 Cs1 Cs1 88.81(16) . 6_656 ?
Cl2 Cs1 Cs1 46.6(2) 6_656 6_656 ?
Cl2 Cs1 Cl2 118.96(19) 4 . ?
Cl2 Cs1 Cl2 80.0(4) 4 8_665 ?
Cl2 Cs1 Cl2 118.96(19) 6_656 7_565 ?
Cl2 Cs1 Cl2 62.86(18) 6_656 . ?
Cl2 Cs1 Cl2 106.5(6) 2_554 8_665 ?
Cl2 Cs1 Cl2 61.93(9) 2_554 . ?
Cl2 Cs1 Cl2 80.0(4) 6_656 2_554 ?
Cl2 Cs1 Cl2 124.58(17) 8_665 . ?
Cl2 Cs1 Cl2 171.7(3) 6_656 8_665 ?
Cl2 Cs1 Cl2 80.8(5) 7_565 . ?
Cl2 Cs1 Cl2 62.86(18) 4 7_565 ?
Cl2 Cs1 Cl2 93.1(5) 4 6_656 ?
Cl2 Cs1 Cl2 124.58(17) 2_554 7_565 ?
Cl2 Cs1 Cl2 61.93(9) 8_665 7_565 ?
Cl2 Cs1 Cl2 171.7(3) 4 2_554 ?
Cl2 Cs1 Cl3 61.8(2) 6_656 5_655 ?
Cl2 Cs1 Cl3 64.3(3) 8_665 5 ?
Cl2 Cs1 Cl3 123.9(3) 6_656 5 ?
Cl2 Cs1 Cl3 110.5(3) 2_554 5_655 ?
Cl2 Cs1 Cl3 115.5(3) 4 2_554 ?
Cl2 Cs1 Cl3 110.5(3) 8_665 5_655 ?
Cl2 Cs1 Cl3 64.3(3) 2_554 5 ?
Cl2 Cs1 Cl3 124.5(3) 7_565 5_655 ?
Cl2 Cs1 Cl3 61.8(2) 4 5_655 ?
Cl2 Cs1 Cl3 115.5(3) 6_656 2_554 ?
Cl2 Cs1 Cl3 123.9(3) 4 5 ?
Cl2 Cs1 Cl3 124.5(3) . 5_655 ?
Cl3 Cs1 Pb1 37.12(6) 5 . ?
Cl3 Cs1 Pb1 91.8(3) 2_554 3 ?
Cl3 Cs1 Pb1 91.8(3) 2_554 . ?
Cl3 Cs1 Pb1 142.82(7) 5_655 . ?
Cl3 Cs1 Pb1 37.12(6) 5 3 ?
Cl3 Cs1 Pb1 142.82(7) 5_655 3 ?
Cl3 Cs1 Cs1 131.8(3) 2_554 6_656 ?
Cl3 Cs1 Cs1 141.0(3) 5 6_656 ?
Cl3 Cs1 Cs1 49.6(3) 5_655 6_656 ?
Cl3 Cs1 Cl2 64.4(2) 2_554 8_665 ?
Cl3 Cs1 Cl2 125.6(3) 2_554 . ?
Cl3 Cs1 Cl2 125.6(3) 2_554 7_565 ?
Cl3 Cs1 Cl2 64.4(2) 2_554 2_554 ?
Cl3 Cs1 Cl2 62.4(3) 5 7_565 ?
Cl3 Cs1 Cl2 62.4(3) 5 . ?
Cl3 Cs1 Cl3 87.2(4) 2_554 5 ?
Cl3 Cs1 Cl3 82.1(4) 2_554 5_655 ?
Cl3 Cs1 Cl3 169.3(6) 5 5_655 ?
Pb1 Cl2 Pb1 160.6(7) . 2 ?
Pb1 Cl2 Cs1 96.6(4) . 6_556 ?
Pb1 Cl2 Cs1 89.5(3) 2 2 ?
Pb1 Cl2 Cs1 84.5(3) . . ?
Pb1 Cl2 Cs1 101.5(4) 2 6_556 ?
Pb1 Cl2 Cs1 87.5(4) 2 . ?
Pb1 Cl2 Cs1 94.4(3) . 2 ?
Cs1 Cl2 Cs1 100.0(4) 6_556 2 ?
Cs1 Cl2 Cs1 167.1(5) 2 . ?
Cs1 Cl2 Cs1 92.9(3) 6_556 . ?
Pb1 Cl3 Pb1 166.4(8) 3_545 . ?
Pb1 Cl3 Cs1 89.7(4) . 5_655 ?
Pb1 Cl3 Cs1 89.1(4) . 5 ?
Pb1 Cl3 Cs1 89.7(4) 3_545 5_655 ?
Pb1 Cl3 Cs1 96.8(4) . 2 ?
Pb1 Cl3 Cs1 96.8(4) 3_545 2 ?
Pb1 Cl3 Cs1 89.1(4) 3_545 5 ?
Cs1 Cl3 Cs1 98.3(5) 2 5 ?
Cs1 Cl3 Cs1 169.3(6) 5 5_655 ?
Cs1 Cl3 Cs1 92.3(4) 2 5_655 ?

_shelx_res_file                  
;
TITL 0_61 in Pnma
 cspbcl3_0_66.res created by SHELXL-2016/4 at 13:01:55 on 22-Jan-2021
CELL 0.71073 7.8069 11.1263 7.8069 90 90 90
ZERR 4 0.0007 0.001 0.0007 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 Cl Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  2
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbCl3_0_66.hkl">
REM </olex2.extras>

WGHT    0.025600   40.718800
EXTI    0.002500
FVAR       0.11615
PB1   3    0.000000    0.000000    0.000000    10.50000    0.02198    0.03050 =
         0.02865   -0.00136    0.00009   -0.00100
CS1   2    0.475935    0.250000    0.004019    10.50000    0.06206    0.06769 =
         0.08568    0.00000   -0.02003    0.00000
CL2   1    0.210916    0.017983    0.288443    11.00000    0.05472    0.12816 =
         0.06806   -0.00300   -0.03551   -0.00388
CL3   1    0.001774   -0.250000    0.042579    10.50000    0.06720    0.02652 =
         0.12679    0.00000   -0.00675    0.00000
HKLF 4




REM  0_61 in Pnma
REM R1 =  0.0535 for     162 Fo > 4sig(Fo)  and  0.0623 for all     193 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0250     40.7482

REM Highest difference peak  0.985,  deepest hole -1.018,  1-sigma level  0.208
Q1    1   0.3676  0.2500  0.2171  10.50000  0.05    0.98
Q2    1   0.3714  0.2500 -0.2186  10.50000  0.05    0.96
;
_shelx_res_checksum              72818
_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_cspbcl3_0_36
_database_code_depnum_ccdc_archive 'CCDC 2060423'
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 chloride'
_chemical_name_systematic        'cesium lead trichloride'
_chemical_formula_moiety         'Cl3 Cs Pb'
_chemical_formula_sum            'Cl3 Cs Pb'
_chemical_formula_weight         446.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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                   7.845(4)
_cell_length_b                   11.1765(10)
_cell_length_c                   7.859(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     689.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    802
_cell_measurement_temperature    295(2)
_cell_measurement_theta_min      1.8150
_cell_measurement_theta_max      26.6680
_shelx_estimated_absorpt_T_max   0.4574
_shelx_estimated_absorpt_T_min   0.3793
_exptl_absorpt_coefficient_mu    30.718
_exptl_absorpt_correction_T_max  2.6364
_exptl_absorpt_correction_T_min  2.1862
_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 0.36(3) GPa
(360000 kPa). 
Pressure was determined by monitoring the shift of the ruby
R1-fluorescence line.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.284
_diffrn_reflns_Laue_measured_fraction_max 0.255
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            2410
_diffrn_reflns_point_group_measured_fraction_full 0.284
_diffrn_reflns_point_group_measured_fraction_max 0.255
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.726
_diffrn_reflns_theta_min         3.646
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.32
_diffrn_measured_fraction_theta_full 0.284
_diffrn_measured_fraction_theta_max 0.255
_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                161
_reflns_number_total             195
_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         0.817
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0035(8)
_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   1.312
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.312
_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)+(0.0097P)²+31.1676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1045
_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 0.000000 0.000000 0.0263(10) Uani 1 2 d S . P . .
Cs1 Cs 0.4803(7) 0.250000 0.0033(5) 0.0717(16) Uani 1 2 d S T P . .
Cl2 Cl 0.2134(17) 0.0158(10) 0.2857(16) 0.084(4) Uani 1 1 d . . . . .
Cl3 Cl 0.001(2) -0.250000 0.040(2) 0.073(6) 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 0.018(4) 0.0294(10) 0.032(3) -0.0012(7) 0.0003(5) -0.0006(7)
Cs1 0.057(9) 0.068(2) 0.091(7) 0.000 -0.0203(16) 0.000
Cl2 0.064(19) 0.126(9) 0.060(16) 0.003(8) -0.037(5) -0.004(8)
Cl3 0.07(3) 0.026(4) 0.12(3) 0.000 -0.003(7) 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 Cs1 4.691(4) . ?
Pb1 Cs1 4.691(4) 5 ?
Pb1 Cl2 2.815(8) 6_556 ?
Pb1 Cl2 2.806(8) . ?
Pb1 Cl2 2.815(8) 2_554 ?
Pb1 Cl2 2.806(8) 5 ?
Pb1 Cl3 2.8114(19) 5 ?
Pb1 Cl3 2.8114(19) . ?
Cs1 Pb1 4.691(4) 3 ?
Cs1 Cs1 5.516(6) 6_656 ?
Cs1 Cl2 4.020(14) 7_565 ?
Cs1 Cl2 3.598(15) 4 ?
Cs1 Cl2 4.020(14) . ?
Cs1 Cl2 3.598(15) 6_656 ?
Cs1 Cl2 3.750(13) 2_554 ?
Cs1 Cl2 3.750(13) 8_665 ?
Cs1 Cl3 4.080(19) 5_655 ?
Cs1 Cl3 3.647(18) 2_554 ?
Cs1 Cl3 3.793(18) 5 ?
Cl2 Pb1 2.815(8) 2 ?
Cl2 Cs1 3.750(13) 2 ?
Cl2 Cs1 3.598(15) 6_556 ?
Cl3 Pb1 2.8114(19) 3_545 ?
Cl3 Cs1 3.647(18) 2 ?
Cl3 Cs1 4.080(19) 5_655 ?
Cl3 Cs1 3.793(18) 5 ?

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
Cs1 Pb1 Cs1 180.0 5 . ?
Cl2 Pb1 Cs1 58.6(3) . . ?
Cl2 Pb1 Cs1 126.9(3) 6_556 . ?
Cl2 Pb1 Cs1 58.6(3) 5 5 ?
Cl2 Pb1 Cs1 121.4(3) 5 . ?
Cl2 Pb1 Cs1 53.1(3) 6_556 5 ?
Cl2 Pb1 Cs1 53.1(3) 2_554 . ?
Cl2 Pb1 Cs1 126.9(3) 2_554 5 ?
Cl2 Pb1 Cs1 121.4(3) . 5 ?
Cl2 Pb1 Cl2 180.0 6_556 2_554 ?
Cl2 Pb1 Cl2 90.36(6) 5 6_556 ?
Cl2 Pb1 Cl2 89.64(6) . 6_556 ?
Cl2 Pb1 Cl2 180.0 . 5 ?
Cl2 Pb1 Cl2 90.36(6) . 2_554 ?
Cl2 Pb1 Cl2 89.64(6) 5 2_554 ?
Cl2 Pb1 Cl3 88.4(4) 5 5 ?
Cl2 Pb1 Cl3 91.6(4) 5 . ?
Cl2 Pb1 Cl3 91.6(4) . 5 ?
Cl2 Pb1 Cl3 88.4(4) . . ?
Cl3 Pb1 Cs1 126.0(4) 5 5 ?
Cl3 Pb1 Cs1 126.0(4) . . ?
Cl3 Pb1 Cs1 54.0(4) . 5 ?
Cl3 Pb1 Cs1 54.0(4) 5 . ?
Cl3 Pb1 Cl2 90.0(4) . 2_554 ?
Cl3 Pb1 Cl2 90.0(4) 5 6_556 ?
Cl3 Pb1 Cl2 90.0(4) . 6_556 ?
Cl3 Pb1 Cl2 90.0(4) 5 2_554 ?
Cl3 Pb1 Cl3 180.0 5 . ?
Pb1 Cs1 Pb1 73.11(8) . 3 ?
Pb1 Cs1 Cs1 125.10(8) 3 6_656 ?
Pb1 Cs1 Cs1 125.10(8) . 6_656 ?
Cl2 Cs1 Pb1 147.56(18) 4 . ?
Cl2 Cs1 Pb1 88.71(19) 6_656 . ?
Cl2 Cs1 Pb1 88.71(19) 4 3 ?
Cl2 Cs1 Pb1 36.87(13) 8_665 3 ?
Cl2 Cs1 Pb1 98.3(2) 2_554 3 ?
Cl2 Cs1 Pb1 98.3(2) 8_665 . ?
Cl2 Cs1 Pb1 88.4(2) . 3 ?
Cl2 Cs1 Pb1 36.57(11) 7_565 3 ?
Cl2 Cs1 Pb1 36.87(13) 2_554 . ?
Cl2 Cs1 Pb1 88.4(2) 7_565 . ?
Cl2 Cs1 Pb1 36.57(11) . . ?
Cl2 Cs1 Pb1 147.56(18) 6_656 3 ?
Cl2 Cs1 Cs1 127.5(2) 8_665 6_656 ?
Cl2 Cs1 Cs1 127.5(2) 2_554 6_656 ?
Cl2 Cs1 Cs1 46.7(2) 4 6_656 ?
Cl2 Cs1 Cs1 88.98(14) . 6_656 ?
Cl2 Cs1 Cs1 88.98(14) 7_565 6_656 ?
Cl2 Cs1 Cs1 46.7(2) 6_656 6_656 ?
Cl2 Cs1 Cl2 62.39(16) 4 7_565 ?
Cl2 Cs1 Cl2 80.8(4) 4 8_665 ?
Cl2 Cs1 Cl2 62.39(16) 6_656 . ?
Cl2 Cs1 Cl2 118.93(17) 6_656 7_565 ?
Cl2 Cs1 Cl2 104.8(5) 2_554 8_665 ?
Cl2 Cs1 Cl2 123.81(14) 2_554 7_565 ?
Cl2 Cs1 Cl2 80.8(4) 6_656 2_554 ?
Cl2 Cs1 Cl2 61.63(7) 8_665 7_565 ?
Cl2 Cs1 Cl2 173.0(2) 6_656 8_665 ?
Cl2 Cs1 Cl2 81.2(4) . 7_565 ?
Cl2 Cs1 Cl2 118.93(16) 4 . ?
Cl2 Cs1 Cl2 93.3(4) 4 6_656 ?
Cl2 Cs1 Cl2 61.63(7) 2_554 . ?
Cl2 Cs1 Cl2 123.81(14) 8_665 . ?
Cl2 Cs1 Cl2 173.0(2) 4 2_554 ?
Cl2 Cs1 Cl3 62.1(2) 6_656 5_655 ?
Cl2 Cs1 Cl3 63.6(2) 8_665 5 ?
Cl2 Cs1 Cl3 123.2(2) 6_656 5 ?
Cl2 Cs1 Cl3 111.5(2) 2_554 5_655 ?
Cl2 Cs1 Cl3 116.1(2) 4 2_554 ?
Cl2 Cs1 Cl3 111.5(2) 8_665 5_655 ?
Cl2 Cs1 Cl3 63.6(2) 2_554 5 ?
Cl2 Cs1 Cl3 124.4(2) . 5_655 ?
Cl2 Cs1 Cl3 62.1(2) 4 5_655 ?
Cl2 Cs1 Cl3 116.1(2) 6_656 2_554 ?
Cl2 Cs1 Cl3 123.2(2) 4 5 ?
Cl2 Cs1 Cl3 124.4(2) 7_565 5_655 ?
Cl3 Cs1 Pb1 36.82(5) 5 . ?
Cl3 Cs1 Pb1 91.5(2) 2_554 3 ?
Cl3 Cs1 Pb1 91.5(2) 2_554 . ?
Cl3 Cs1 Pb1 143.14(5) 5_655 . ?
Cl3 Cs1 Pb1 36.82(5) 5 3 ?
Cl3 Cs1 Pb1 143.14(5) 5_655 3 ?
Cl3 Cs1 Cs1 132.4(3) 2_554 6_656 ?
Cl3 Cs1 Cs1 140.4(3) 5 6_656 ?
Cl3 Cs1 Cs1 49.4(2) 5_655 6_656 ?
Cl3 Cs1 Cl2 63.9(2) 2_554 8_665 ?
Cl3 Cs1 Cl2 124.9(2) 2_554 7_565 ?
Cl3 Cs1 Cl2 124.9(2) 2_554 . ?
Cl3 Cs1 Cl2 63.9(2) 2_554 2_554 ?
Cl3 Cs1 Cl2 62.0(2) 5 . ?
Cl3 Cs1 Cl2 62.0(2) 5 7_565 ?
Cl3 Cs1 Cl3 87.2(3) 2_554 5 ?
Cl3 Cs1 Cl3 83.0(4) 2_554 5_655 ?
Cl3 Cs1 Cl3 170.2(5) 5 5_655 ?
Pb1 Cl2 Pb1 162.1(7) . 2 ?
Pb1 Cl2 Cs1 96.4(3) . 6_556 ?
Pb1 Cl2 Cs1 90.1(3) 2 2 ?
Pb1 Cl2 Cs1 84.8(3) . . ?
Pb1 Cl2 Cs1 100.1(3) 2 6_556 ?
Pb1 Cl2 Cs1 87.4(3) 2 . ?
Pb1 Cl2 Cs1 94.2(3) . 2 ?
Cs1 Cl2 Cs1 99.2(4) 6_556 2 ?
Cs1 Cl2 Cs1 168.2(4) 2 . ?
Cs1 Cl2 Cs1 92.6(2) 6_556 . ?
Pb1 Cl3 Pb1 167.3(7) 3_545 . ?
Pb1 Cl3 Cs1 89.7(4) . 5_655 ?
Pb1 Cl3 Cs1 89.2(4) . 5 ?
Pb1 Cl3 Cs1 89.7(4) 3_545 5_655 ?
Pb1 Cl3 Cs1 96.4(3) . 2 ?
Pb1 Cl3 Cs1 96.4(3) 3_545 2 ?
Pb1 Cl3 Cs1 89.2(4) 3_545 5 ?
Cs1 Cl3 Cs1 97.3(4) 2 5 ?
Cs1 Cl3 Cs1 170.2(5) 5 5_655 ?
Cs1 Cl3 Cs1 92.5(4) 2 5_655 ?

_shelx_res_file                  
;
TITL CsPbCl3_0_28 in Pnma
 cspbcl3_0_36.res created by SHELXL-2016/4 at 11:42:20 on 22-Jan-2021
CELL 0.71073 7.8446 11.1765 7.859 90 90 90
ZERR 4 0.004 0.001 0.0037 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 Cl Cs Pb
UNIT 12 4 4

L.S. 20
PLAN  4
fmap 2
MORE -1
ACTA
CONF
REM <olex2.extras>
REM <HklSrc "%.\\CsPbCl3_0_36.hkl">
REM </olex2.extras>

WGHT    0.009700   31.167603
EXTI    0.003482
FVAR       0.11929
PB1   3    0.000000    0.000000    0.000000    10.50000    0.01786    0.02943 =
         0.03172   -0.00123    0.00026   -0.00057
CS1   2    0.480349    0.250000    0.003252    10.50000    0.05654    0.06756 =
         0.09085    0.00000   -0.02032    0.00000
CL2   1    0.213438    0.015829    0.285655    11.00000    0.06377    0.12646 =
         0.06031    0.00306   -0.03661   -0.00411
CL3   1    0.001320   -0.250000    0.039557    10.50000    0.06904    0.02622 =
         0.12400    0.00000   -0.00264    0.00000
HKLF 4




REM  CsPbCl3_0_28 in Pnma
REM R1 =  0.0475 for     161 Fo > 4sig(Fo)  and  0.0553 for all     195 data
REM     29 parameters refined using      0 restraints

END

WGHT      0.0096     31.1630

REM Highest difference peak  0.817,  deepest hole -0.806,  1-sigma level  0.177
Q1    1   0.3932  0.2500  0.2193  10.50000  0.05    0.82
Q2    1   0.3718  0.2500 -0.2127  10.50000  0.05    0.78
Q3    1   0.5988  0.2500  0.1100  10.50000  0.05    0.70
Q4    1   0.6875  0.2500 -0.1620  10.50000  0.05    0.55
;
_shelx_res_checksum              18856
_olex2_submission_special_instructions 'No special instructions were received'
