# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_1384_cspbbr3_415k
_database_code_depnum_ccdc_archive 'CCDC 2243597'
loop_
_audit_author_name
_audit_author_address
jdfan
;Jinan University
China
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Cs1 Pb1'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cs Pb Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   5.8649(5)
_cell_length_b                   5.8649(5)
_cell_length_c                   5.8649(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     201.74(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    702
_cell_measurement_temperature    414.98(15)
_cell_measurement_theta_max      26.4420
_cell_measurement_theta_min      3.4470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    40.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    4.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             242
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            933
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.223
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      414.98(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  28.00   0.50    8.00    --   14.73  30.00  30.00   60
  2  ω     52.00  82.00   0.50    8.00    --   14.73  30.00  30.00   60
  3  ω    -18.00  22.00   0.50    8.00    --   14.73 -81.00 151.00   80
  4  ω    -18.00  13.00   0.50    8.00    --   14.73 -40.00 -55.00   62
  5  ω    -19.00  14.00   0.50    8.00    --   14.73 -30.00-150.00   66
  6  ω    -23.00   3.00   0.50    8.00    --  -15.91 -94.00-180.00   52
  7  ω     26.00  65.00   0.50    8.00    --   14.73-149.00 -83.00   78
  8  ω    -35.00 -10.00   0.50    8.00    --  -15.91 -94.00 -60.00   50
  9  ω    -55.00 -29.00   0.50    8.00    --   14.73 -40.00 -55.00   52
 10  ω    -50.00 -22.00   0.50    8.00    --   14.73 -30.00-150.00   56
 11  ω    -68.00 -26.00   0.50    8.00    --  -15.91 149.00 -36.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0516182000
_diffrn_orient_matrix_UB_12      -0.0850155000
_diffrn_orient_matrix_UB_13      -0.0687030000
_diffrn_orient_matrix_UB_21      0.0309554000
_diffrn_orient_matrix_UB_22      -0.0614069000
_diffrn_orient_matrix_UB_23      0.0995256000
_diffrn_orient_matrix_UB_31      -0.1048850000
_diffrn_orient_matrix_UB_32      -0.0601028000
_diffrn_orient_matrix_UB_33      -0.0043864000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                70
_reflns_number_total             70
_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_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.507
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.258
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         70
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      1.258
_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)+(0.0348P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0575
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pb01 Pb 1.000000 1.000000 1.000000 0.0338(4) Uani 1 48 d S T P . .
Cs02 Cs 0.500000 0.500000 0.500000 0.1133(15) Uani 1 48 d S T P . .
Br03 Br 1.000000 0.500000 1.000000 0.161(2) Uani 1 16 d S T P . .


_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
Pb01 Br03 2.9324(3) 9_655 ?
Pb01 Br03 2.9324(3) 5_556 ?
Pb01 Br03 2.9325(3) 5 ?
Pb01 Br03 2.9324(3) . ?
Pb01 Br03 2.9324(3) 1_565 ?
Pb01 Br03 2.9325(3) 9 ?
Cs02 Br03 4.1471(4) 1_554 ?
Cs02 Br03 4.1471(4) 5 ?
Cs02 Br03 4.1471(4) 9_544 ?
Cs02 Br03 4.1471(4) 5_545 ?
Cs02 Br03 4.1471(4) 5_445 ?
Cs02 Br03 4.1471(4) 9_554 ?
Cs02 Br03 4.1471(4) 5_455 ?
Cs02 Br03 4.1471(4) 9 ?
Cs02 Br03 4.1471(4) 1_455 ?
Cs02 Br03 4.1471(4) . ?
Cs02 Br03 4.1471(4) 9_545 ?
Cs02 Br03 4.1471(4) 1_454 ?

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
Br03 Pb01 Br03 90.0 9_655 . ?
Br03 Pb01 Br03 90.0 1_565 5_556 ?
Br03 Pb01 Br03 90.0 1_565 9 ?
Br03 Pb01 Br03 90.0 9_655 1_565 ?
Br03 Pb01 Br03 180.0 9_655 9 ?
Br03 Pb01 Br03 180.0 . 1_565 ?
Br03 Pb01 Br03 90.0 . 5_556 ?
Br03 Pb01 Br03 90.0 9_655 5 ?
Br03 Pb01 Br03 180.0 5 5_556 ?
Br03 Pb01 Br03 90.0 . 5 ?
Br03 Pb01 Br03 90.0 . 9 ?
Br03 Pb01 Br03 90.0 1_565 5 ?
Br03 Pb01 Br03 90.0 5 9 ?
Br03 Pb01 Br03 90.0 9_655 5_556 ?
Br03 Pb01 Br03 90.0 5_556 9 ?
Br03 Cs02 Br03 120.0 . 9_554 ?
Br03 Cs02 Br03 60.0 9_544 5_545 ?
Br03 Cs02 Br03 120.0 5 1_455 ?
Br03 Cs02 Br03 120.0 5_445 9_554 ?
Br03 Cs02 Br03 60.0 9 1_455 ?
Br03 Cs02 Br03 120.0 1_455 9_554 ?
Br03 Cs02 Br03 120.0 5_545 1_455 ?
Br03 Cs02 Br03 90.0 9_544 9_545 ?
Br03 Cs02 Br03 60.0 1_554 5_545 ?
Br03 Cs02 Br03 120.0 5_455 9_545 ?
Br03 Cs02 Br03 90.0 1_454 1_455 ?
Br03 Cs02 Br03 90.0 5 5_455 ?
Br03 Cs02 Br03 180.0 1_554 1_455 ?
Br03 Cs02 Br03 120.0 1_554 5_455 ?
Br03 Cs02 Br03 60.0 . 5_545 ?
Br03 Cs02 Br03 90.0 9_544 9_554 ?
Br03 Cs02 Br03 60.0 9 . ?
Br03 Cs02 Br03 60.0 5_455 9_554 ?
Br03 Cs02 Br03 120.0 9 1_454 ?
Br03 Cs02 Br03 60.0 . 9_545 ?
Br03 Cs02 Br03 180.0 . 1_454 ?
Br03 Cs02 Br03 60.0 5_445 9_545 ?
Br03 Cs02 Br03 180.0 9 9_544 ?
Br03 Cs02 Br03 60.0 1_455 9_545 ?
Br03 Cs02 Br03 120.0 . 9_544 ?
Br03 Cs02 Br03 90.0 5_445 5_455 ?
Br03 Cs02 Br03 60.0 1_454 9_544 ?
Br03 Cs02 Br03 120.0 9 5_545 ?
Br03 Cs02 Br03 60.0 9 5 ?
Br03 Cs02 Br03 120.0 1_454 5_545 ?
Br03 Cs02 Br03 60.0 . 5 ?
Br03 Cs02 Br03 90.0 5_445 5_545 ?
Br03 Cs02 Br03 120.0 1_454 5 ?
Br03 Cs02 Br03 180.0 5_455 5_545 ?
Br03 Cs02 Br03 120.0 9_544 5 ?
Br03 Cs02 Br03 90.0 . 1_455 ?
Br03 Cs02 Br03 120.0 9 5_445 ?
Br03 Cs02 Br03 120.0 9_544 1_455 ?
Br03 Cs02 Br03 120.0 . 5_445 ?
Br03 Cs02 Br03 60.0 5_445 1_455 ?
Br03 Cs02 Br03 60.0 1_454 5_445 ?
Br03 Cs02 Br03 60.0 5_455 1_455 ?
Br03 Cs02 Br03 60.0 9_544 5_445 ?
Br03 Cs02 Br03 90.0 9 9_554 ?
Br03 Cs02 Br03 180.0 5 5_445 ?
Br03 Cs02 Br03 60.0 1_454 9_554 ?
Br03 Cs02 Br03 120.0 9 1_554 ?
Br03 Cs02 Br03 60.0 5 9_554 ?
Br03 Cs02 Br03 90.0 . 1_554 ?
Br03 Cs02 Br03 60.0 1_554 9_554 ?
Br03 Cs02 Br03 90.0 1_454 1_554 ?
Br03 Cs02 Br03 120.0 5_545 9_554 ?
Br03 Cs02 Br03 60.0 9_544 1_554 ?
Br03 Cs02 Br03 90.0 9 9_545 ?
Br03 Cs02 Br03 60.0 5 1_554 ?
Br03 Cs02 Br03 120.0 1_454 9_545 ?
Br03 Cs02 Br03 120.0 5_445 1_554 ?
Br03 Cs02 Br03 120.0 5 9_545 ?
Br03 Cs02 Br03 60.0 9 5_455 ?
Br03 Cs02 Br03 120.0 1_554 9_545 ?
Br03 Cs02 Br03 120.0 . 5_455 ?
Br03 Cs02 Br03 60.0 5_545 9_545 ?
Br03 Cs02 Br03 60.0 1_454 5_455 ?
Br03 Cs02 Br03 180.0 9_554 9_545 ?
Br03 Cs02 Br03 120.0 9_544 5_455 ?
Br03 Cs02 Br03 90.0 5 5_545 ?
Pb01 Br03 Pb01 180.0 1_545 . ?
Pb01 Br03 Cs02 90.0 . . ?
Pb01 Br03 Cs02 90.0 1_545 1_556 ?
Pb01 Br03 Cs02 90.0 1_545 1_656 ?
Pb01 Br03 Cs02 90.0 1_545 1_655 ?
Pb01 Br03 Cs02 90.0 . 1_656 ?
Pb01 Br03 Cs02 90.0 . 1_556 ?
Pb01 Br03 Cs02 90.0 1_545 . ?
Pb01 Br03 Cs02 90.0 . 1_655 ?
Cs02 Br03 Cs02 90.0 . 1_655 ?
Cs02 Br03 Cs02 90.0 . 1_556 ?
Cs02 Br03 Cs02 90.0 1_656 1_556 ?
Cs02 Br03 Cs02 180.0 1_656 . ?
Cs02 Br03 Cs02 90.0 1_656 1_655 ?
Cs02 Br03 Cs02 180.0 1_655 1_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_exp_1352_CsPbBr3_363K
_database_code_depnum_ccdc_archive 'CCDC 2243598'
loop_
_audit_author_name
_audit_author_address
jdfan
;Jinan University
China
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'Br3 Cs Pb'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.833
_chemical_oxdiff_formula         'Cs Pb Br'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cs -0.25336 2.18958 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pb -3.20855 10.15389 31.06170 13.06370 18.44200 5.96960 0.69020 2.35760 8.61800
47.25790 13.41180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 y,-x,z
4 x+1/2,-y+1/2,-z
5 -x+1/2,y+1/2,-z
6 -x,-y,z
7 y+1/2,x+1/2,-z
8 -y+1/2,-x+1/2,-z
9 -x,-y,-z
10 y,-x,-z
11 -y,x,-z
12 -x-1/2,y-1/2,z
13 x-1/2,-y-1/2,z
14 x,y,-z
15 -y-1/2,-x-1/2,z
16 y-1/2,x-1/2,z

_symmetry_Int_Tables_number      127
_cell_length_a                   8.2515(2)
_cell_length_b                   8.2515(2)
_cell_length_c                   5.8911(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     401.109(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1213
_cell_measurement_temperature    363.00(10)
_cell_measurement_theta_max      26.5000
_cell_measurement_theta_min      3.4520
_exptl_absorpt_coefficient_mu    40.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    4.801
_exptl_crystal_description       block
_exptl_crystal_F_000             477.332
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1822
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         3.46
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      363.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  13.00   0.50    8.00    --   14.73 -30.00 -60.00   62
  2  ω    -30.00  21.00   0.50    8.00    --  -15.91 -94.00 -30.00  102
  3  ω    -34.00  13.00   0.50    8.00    --  -15.91 -94.00 -90.00   94
  4  ω    -24.00   1.00   0.50    8.00    --  -15.91 -94.00-180.00   50
  5  ω    -57.00 -25.00   0.50    8.00    --   14.73 -30.00 -60.00   64
  6  ω     47.00  72.00   0.50    8.00    --   14.73  69.00 -59.00   50
  7  ω     -1.00  25.00   0.50    8.00    --   14.73  69.00 -59.00   52
  8  ω    -42.00 -17.00   0.50    8.00    --  -15.91 119.00  13.00   50
  9  ω    -54.00 -15.00   0.50    8.00    --  -15.91 125.00  30.00   78
 10  ω     19.00  49.00   0.50    8.00    --  -15.91  52.00 141.00   60
 11  ω    -26.00   3.00   0.50    8.00    --  -15.91  52.00 141.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0191781000
_diffrn_orient_matrix_UB_12      0.0741683000
_diffrn_orient_matrix_UB_13      -0.0546702000
_diffrn_orient_matrix_UB_21      0.0513008000
_diffrn_orient_matrix_UB_22      -0.0420767000
_diffrn_orient_matrix_UB_23      -0.0765671000
_diffrn_orient_matrix_UB_31      -0.0662523000
_diffrn_orient_matrix_UB_32      -0.0110781000
_diffrn_orient_matrix_UB_33      -0.0750742000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              0
_reflns_number_gt                233
_reflns_number_total             264
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.5631
_refine_diff_density_min         -2.3245
_refine_diff_density_rms         0.4539
_refine_ls_d_res_high            0.7899
_refine_ls_d_res_low             5.8911
_refine_ls_goodness_of_fit_ref   0.9951
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     12
_refine_ls_number_reflns         264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.9951
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+0.2476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1016
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pb01 Pb 0.5 0.5 1.0 0.0274(4) Uani 1.000000 8 S T P
Cs02 Cs 0.5 0.0 0.5 0.1080(13) Uani 1.000000 8 S T P
Br03 Br 0.2904(3) 0.2096(3) 1.0 0.0946(10) Uani 1.000000 4 S T P
Br04 Br 0.5 0.5 0.5 0.124(3) Uani 1.000000 8 S T P


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
Pb01 Br03 2.9551(6) 4_557 ?
Pb01 Br03 2.9551(6) 5_557 ?
Pb01 Br03 2.9551(6) 8_557 ?
Pb01 Br03 2.9551(6) 7_557 ?
Pb01 Br04 2.9455 1_556 ?
Pb01 Br04 2.9455 . ?
Cs02 Br03 3.829(2) 6_655 ?
Cs02 Br03 3.829(2) 6_654 ?
Cs02 Br03 3.829(2) . ?
Cs02 Br03 3.829(2) 1_554 ?
Cs02 Br04 4.1258 4_456 ?
Cs02 Br04 4.1258 . ?
Cs02 Br04 4.1258 4_556 ?
Cs02 Br04 4.1258 1_545 ?

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
Br03 Pb01 Br03 90.00(5) 8_557 4_557 ?
Br03 Pb01 Br03 90.00(5) 5_557 8_557 ?
Br03 Pb01 Br03 180.0 5_557 4_557 ?
Br03 Pb01 Br03 90.00(5) 7_557 4_557 ?
Br03 Pb01 Br03 180.0 7_557 8_557 ?
Br03 Pb01 Br03 90.00(5) 5_557 7_557 ?
Br04 Pb01 Br03 90.0 1_556 5_557 ?
Br04 Pb01 Br03 90.0 1_556 8_557 ?
Br04 Pb01 Br03 90.0 1_556 4_557 ?
Br04 Pb01 Br03 90.0 . 8_557 ?
Br04 Pb01 Br03 90.0 1_556 7_557 ?
Br04 Pb01 Br03 90.0 . 7_557 ?
Br04 Pb01 Br03 90.0 . 4_557 ?
Br04 Pb01 Br03 90.0 . 5_557 ?
Br04 Pb01 Br04 180.0 1_556 . ?
Br03 Cs02 Br03 79.42(8) 6_655 . ?
Br03 Cs02 Br03 180.0 6_655 1_554 ?
Br03 Cs02 Br03 100.58(8) . 1_554 ?
Br03 Cs02 Br03 100.58(8) 6_655 6_654 ?
Br03 Cs02 Br03 79.42(8) 6_654 1_554 ?
Br03 Cs02 Br03 180.0 6_654 . ?
Br04 Cs02 Br03 63.14(2) 4_456 1_554 ?
Br04 Cs02 Br03 63.14(2) . 1_554 ?
Br04 Cs02 Br03 116.86(2) 4_556 . ?
Br04 Cs02 Br03 63.14(2) 4_456 . ?
Br04 Cs02 Br03 116.86(2) . 6_655 ?
Br04 Cs02 Br03 116.86(2) 4_456 6_654 ?
Br04 Cs02 Br03 63.14(2) 4_556 6_655 ?
Br04 Cs02 Br03 116.86(2) 4_456 6_655 ?
Br04 Cs02 Br03 116.86(2) . 6_654 ?
Br04 Cs02 Br03 116.86(2) 1_545 1_554 ?
Br04 Cs02 Br03 116.86(2) 4_556 1_554 ?
Br04 Cs02 Br03 116.86(2) 1_545 . ?
Br04 Cs02 Br03 63.14(2) 4_556 6_654 ?
Br04 Cs02 Br03 63.14(2) 1_545 6_654 ?
Br04 Cs02 Br03 63.14(2) 1_545 6_655 ?
Br04 Cs02 Br03 63.14(2) . . ?
Br04 Cs02 Br04 90.0 . 4_456 ?
Br04 Cs02 Br04 90.0 1_545 4_456 ?
Br04 Cs02 Br04 90.0 4_556 1_545 ?
Br04 Cs02 Br04 180.0 . 1_545 ?
Br04 Cs02 Br04 180.0 4_556 4_456 ?
Br04 Cs02 Br04 90.0 4_556 . ?
Pb01 Br03 Pb01 161.66(13) . 4_457 ?
Cs02 Br03 Pb01 95.84(4) . 4_457 ?
Cs02 Br03 Pb01 95.84(4) 1_556 4_457 ?
Cs02 Br03 Pb01 95.84(4) 1_556 . ?
Cs02 Br03 Pb01 95.84(4) . . ?
Cs02 Br03 Cs02 100.58(8) . 1_556 ?
Pb01 Br04 Pb01 180.0 1_554 . ?
Cs02 Br04 Pb01 90.0 8_566 1_554 ?
Cs02 Br04 Pb01 90.0 8_556 1_554 ?
Cs02 Br04 Pb01 90.0 8_566 . ?
Cs02 Br04 Pb01 90.0 4_556 1_554 ?
Cs02 Br04 Pb01 90.0 8_556 . ?
Cs02 Br04 Pb01 90.0 4_456 . ?
Cs02 Br04 Pb01 90.0 4_456 1_554 ?
Cs02 Br04 Pb01 90.0 4_556 . ?
Cs02 Br04 Cs02 90.0 8_566 4_456 ?
Cs02 Br04 Cs02 90.0 8_556 4_456 ?
Cs02 Br04 Cs02 90.0 8_556 4_556 ?
Cs02 Br04 Cs02 180.0 8_556 8_566 ?
Cs02 Br04 Cs02 90.0 8_566 4_556 ?
Cs02 Br04 Cs02 180.0 4_456 4_556 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.520
_oxdiff_exptl_absorpt_empirical_full_min 0.475
####################################################################### 
# 
# 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_exp_1341_CsPbBr3-300K
_database_code_depnum_ccdc_archive 'CCDC 2243599'
loop_
_audit_author_name
_audit_author_address
jdfan
;Jinan University
China
;
_audit_update_record             
;
2023-03-24 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'Br6 Cs2 Pb2'
_chemical_formula_sum            'Br6 Cs2 Pb2'
_chemical_formula_weight         1159.666
_chemical_oxdiff_formula         'Cs Pb Br'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Br -0.28346 2.55990 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95570 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cs -0.25336 2.18958 20.38920 19.10620 10.66200 1.49530 3.56900 0.31070 24.38790
213.90401 3.33520 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pb -3.20855 10.15389 31.06170 13.06370 18.44200 5.96960 0.69020 2.35760 8.61800
47.25790 13.41180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z+1/2
3 -x,y+1/2,-z
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z-1/2
7 x,-y-1/2,z
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      62
_cell_length_a                   8.2546(3)
_cell_length_b                   11.7511(4)
_cell_length_c                   8.2037(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     795.76(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1779
_cell_measurement_temperature    287(13)
_cell_measurement_theta_max      26.6400
_cell_measurement_theta_min      3.4540
_exptl_absorpt_coefficient_mu    40.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    4.840
_exptl_crystal_colour            yellow
_exptl_crystal_description       block
_exptl_crystal_F_000             954.663
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.9682
_diffrn_reflns_Laue_measured_fraction_max 0.9445
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3203
_diffrn_reflns_point_group_measured_fraction_full 0.9682
_diffrn_reflns_point_group_measured_fraction_max 0.9445
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9682
_diffrn_measured_fraction_theta_max 0.9445
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  79.00   0.50    8.00    --   14.73  68.00 -59.00   76
  2  ω    -12.00  15.00   0.50    8.00    --   14.73  68.00 -59.00   54
  3  ω    -35.00 -10.00   0.50    8.00    --  -15.91 118.00  13.00   50
  4  ω     -9.00  50.00   0.50    8.00    --   14.73  53.00 141.00  118
  5  ω     53.00  85.00   0.50    8.00    --   14.73  53.00 141.00   64
  6  ω    -10.00  21.00   0.50    8.00    --  -15.91 -94.00  30.00   62
  7  ω     12.00  68.00   0.50    8.00    --   14.73-125.00  30.00  112
  8  ω    -28.00  -2.00   0.50    8.00    --   14.73 -15.00 150.00   52
  9  ω    -46.00  -9.00   0.50    8.00    --  -15.91 -15.00 150.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0195327000
_diffrn_orient_matrix_UB_12      -0.0275800000
_diffrn_orient_matrix_UB_13      -0.0743478000
_diffrn_orient_matrix_UB_21      0.0518636000
_diffrn_orient_matrix_UB_22      -0.0378451000
_diffrn_orient_matrix_UB_23      0.0425935000
_diffrn_orient_matrix_UB_31      -0.0656706000
_diffrn_orient_matrix_UB_32      -0.0380833000
_diffrn_orient_matrix_UB_33      0.0115509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                659
_reflns_number_total             851
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.5082
_refine_diff_density_min         -5.5069
_refine_diff_density_rms         0.6435
_refine_ls_d_res_high            0.7877
_refine_ls_d_res_low             6.7267
_refine_ls_goodness_of_fit_ref   0.9987
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_reflns         851
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      0.9987
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0872P)²+7.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1362
_olex2_refinement_description    
;
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pb01 Pb 1.0 0.5 0.5 0.0225(3) Uani 1.000000 2 S T P
Cs02 Cs 0.4679(3) 0.75 0.4926(2) 0.0759(6) Uani 1.000000 2 S T P
Br03 Br 0.7060(2) 0.52442(16) 0.2943(2) 0.0606(5) Uani 1.000000 1 . . .
Br04 Br 1.0045(3) 0.75 0.5477(5) 0.0729(9) Uani 1.000000 2 S T P


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
Pb01 Br03 2.9667(13) 4_665 ?
Pb01 Br03 2.9701(14) . ?
Pb01 Br03 2.9667(13) 8_656 ?
Pb01 Br03 2.9701(14) 5_766 ?
Pb01 Br04 2.9640(5) 3_746 ?
Pb01 Br04 2.9640(5) . ?
Cs02 Cs02 5.734(2) 2_565 ?
Cs02 Cs02 5.734(3) 2_465 ?
Cs02 Br03 3.939(2) 3_656 ?
Cs02 Br03 4.152(3) 2_465 ?
Cs02 Br03 4.152(3) 8_556 ?
Cs02 Br03 3.939(2) 5_666 ?
Cs02 Br03 3.679(2) . ?
Cs02 Br03 3.679(2) 7_575 ?
Cs02 Br04 3.783(4) 2_466 ?
Cs02 Br04 3.852(4) 1_455 ?

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
Br03 Pb01 Br03 180.0 5_766 . ?
Br03 Pb01 Br03 89.80(2) 8_656 . ?
Br03 Pb01 Br03 89.80(3) 5_766 4_665 ?
Br03 Pb01 Br03 180.0 8_656 4_665 ?
Br04 Pb01 Br03 90.60(7) . 5_766 ?
Br04 Pb01 Br03 90.26(7) 3_746 4_665 ?
Br04 Pb01 Br03 89.74(7) 3_746 8_656 ?
Br04 Pb01 Br03 90.26(7) . 8_656 ?
Br04 Pb01 Br03 89.74(7) . 4_665 ?
Br04 Pb01 Br03 90.60(7) 3_746 . ?
Br04 Pb01 Br03 89.40(7) 3_746 5_766 ?
Br04 Pb01 Br03 89.40(7) . . ?
Br04 Pb01 Br04 180.0 . 3_746 ?
Br03 Cs02 Cs02 39.80(3) 2_465 2_465 ?
Br03 Cs02 Cs02 92.63(3) 5_666 2_465 ?
Br03 Cs02 Cs02 94.45(5) 7_575 2_465 ?
Br03 Cs02 Cs02 39.80(3) 8_556 2_465 ?
Br03 Cs02 Cs02 92.63(3) 3_656 2_465 ?
Br03 Cs02 Cs02 94.45(5) . 2_465 ?
Br03 Cs02 Br03 92.19(8) 7_575 . ?
Br03 Cs02 Br03 78.52(5) 7_575 3_656 ?
Br03 Cs02 Br03 64.37(3) 8_556 . ?
Br03 Cs02 Br03 78.52(5) 5_666 . ?
Br03 Cs02 Br03 64.37(3) 7_575 2_465 ?
Br03 Cs02 Br03 109.91(7) 5_666 3_656 ?
Br03 Cs02 Br03 79.35(6) 8_556 2_465 ?
Br03 Cs02 Br03 125.77(6) 5_666 2_465 ?
Br03 Cs02 Br03 125.77(6) 8_556 3_656 ?
Br04 Cs02 Cs02 50.71(6) 1_455 2_465 ?
Br04 Cs02 Cs02 138.55(5) 2_466 2_465 ?
Br04 Cs02 Br03 113.46(6) 2_466 . ?
Br04 Cs02 Br03 125.62(6) 1_455 . ?
Br04 Cs02 Br03 65.59(4) 2_466 3_656 ?
Br04 Cs02 Br03 127.35(5) 2_466 8_556 ?
Br04 Cs02 Br03 125.62(6) 1_455 7_575 ?
Br04 Cs02 Br03 65.55(5) 1_455 3_656 ?
Br04 Cs02 Br03 113.46(6) 2_466 7_575 ?
Br04 Cs02 Br03 65.55(5) 1_455 5_666 ?
Br04 Cs02 Br03 65.59(4) 2_466 5_666 ?
Br04 Cs02 Br03 63.22(6) 1_455 2_465 ?
Br04 Cs02 Br03 63.22(6) 1_455 8_556 ?
Br04 Cs02 Br03 127.35(5) 2_466 2_465 ?
Cs02 Br03 Pb01 104.77(6) . . ?
Cs02 Br03 Pb01 87.61(5) 2_565 . ?
Cs02 Br03 Pb01 94.20(5) 3_646 4_664 ?
Cs02 Br03 Pb01 97.09(6) . 4_664 ?
Cs02 Br03 Pb01 88.07(5) 3_646 . ?
Cs02 Br03 Pb01 84.20(5) 2_565 4_664 ?
Pb01 Br04 Pb01 164.75(15) . 3_756 ?
Cs02 Br04 Pb01 97.51(7) 2_566 . ?
Cs02 Br04 Pb01 97.51(7) 2_566 3_756 ?
Cs02 Br04 Pb01 89.82(5) 1_655 3_756 ?
Cs02 Br04 Pb01 89.82(5) 1_655 . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.717
_oxdiff_exptl_absorpt_empirical_full_min 0.584
