# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

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

data_cspbbr3
_database_code_depnum_ccdc_archive 'CCDC 2375968'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_audit_creation_date             2024-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Pb, Cs'
_chemical_formula_sum            'Br3 Cs Pb'
_chemical_formula_weight         579.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.6379(13)
_cell_length_b                   11.7154(12)
_cell_length_c                   11.6655(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.053(4)
_cell_angle_gamma                90
_cell_volume                     1590.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2718
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.236
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    40.681
_exptl_absorpt_correction_T_max  0.0998
_exptl_absorpt_correction_T_min  0.0277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1475 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.2776.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.843
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.746
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1517
_reflns_number_total             3429
_reflns_special_details          
;
 _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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.003
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.371
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+38.5272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1762
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.343(6)
 0.458(5) 0.199(3)
;
_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
Pb1 Pb 1.0000 0.5000 0.5000 0.0292(6) Uani 1 2 d S . P . .
Pb2 Pb 0.5000 0.5000 0.5000 0.0284(6) Uani 1 2 d S . P . .
Pb3 Pb 0.5000 0.5000 1.0000 0.0293(6) Uani 1 2 d S . P . .
Pb4 Pb 0.0000 0.5000 1.0000 0.0282(6) Uani 1 2 d S . P . .
Br1 Br 1.0203(11) 0.7500 0.4866(9) 0.107(4) Uani 1 2 d S T P . .
Br2 Br 0.2528(5) 0.5260(6) 0.9575(5) 0.0686(15) Uani 1 1 d . . . . .
Br3 Br 0.5418(5) 0.4725(4) 0.7492(4) 0.0657(14) Uani 1 1 d . . . . .
Br4 Br -0.0283(9) 0.7500 1.0199(9) 0.085(3) Uani 1 2 d S T P . .
Br5 Br 0.4855(9) 0.7500 0.5303(8) 0.082(3) Uani 1 2 d S T P . .
Br6 Br 0.4681(8) 0.2500 1.0279(7) 0.067(2) Uani 1 2 d S T P . .
Br7 Br 0.7503(5) 0.5216(5) 0.4583(4) 0.0691(16) Uani 1 1 d . . . . .
Br8 Br 1.0422(5) 0.4808(4) 0.2494(4) 0.0704(14) Uani 1 1 d . . . . .
Cs1 Cs 0.7463(5) 0.7500 0.7284(5) 0.0832(17) Uani 1 2 d S T P . .
Cs2 Cs 0.7672(4) 0.2500 0.7645(6) 0.0886(19) Uani 1 2 d S T P . .
Cs3 Cs 0.2384(7) 0.7500 0.7382(4) 0.101(2) Uani 1 2 d S T P . .
Cs4 Cs 0.2718(4) 0.2500 0.7627(4) 0.0744(16) Uani 1 2 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
Pb1 Br1 2.9425(11) . ?
Pb1 Br1 2.9425(11) 3_766 ?
Pb1 Br7 2.957(5) . ?
Pb1 Br7 2.957(5) 3_766 ?
Pb1 Br8 2.974(5) 3_766 ?
Pb1 Br8 2.974(5) . ?
Pb2 Br3 2.965(5) 3_666 ?
Pb2 Br3 2.965(5) . ?
Pb2 Br5 2.9549(13) . ?
Pb2 Br5 2.9549(13) 3_666 ?
Pb2 Br7 2.964(5) 3_666 ?
Pb2 Br7 2.964(5) . ?
Pb3 Br2 2.935(6) 3_667 ?
Pb3 Br2 2.935(6) . ?
Pb3 Br3 2.983(5) . ?
Pb3 Br3 2.983(5) 3_667 ?
Pb3 Br6 2.9702(15) 3_667 ?
Pb3 Br6 2.9702(15) . ?
Pb4 Br2 2.999(5) . ?
Pb4 Br2 2.999(5) 3_567 ?
Pb4 Br4 2.9565(14) . ?
Pb4 Br4 2.9565(14) 3_567 ?
Pb4 Br8 2.958(5) 3_666 ?
Pb4 Br8 2.958(5) 1_456 ?
Br1 Pb1 2.9425(11) 2_756 ?
Br4 Pb4 2.9565(13) 2_557 ?
Br5 Pb2 2.9549(13) 2_656 ?
Br6 Pb3 2.9702(15) 2_647 ?
Br8 Pb4 2.958(5) 1_654 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Pb1 Br1 180.0 . 3_766 ?
Br1 Pb1 Br7 90.9(3) . 3_766 ?
Br1 Pb1 Br7 89.1(3) 3_766 3_766 ?
Br1 Pb1 Br7 90.9(3) 3_766 . ?
Br1 Pb1 Br7 89.1(3) . . ?
Br1 Pb1 Br8 89.4(2) . 3_766 ?
Br1 Pb1 Br8 89.4(2) 3_766 . ?
Br1 Pb1 Br8 90.6(2) . . ?
Br1 Pb1 Br8 90.6(2) 3_766 3_766 ?
Br7 Pb1 Br7 180.0 3_766 . ?
Br7 Pb1 Br8 90.46(16) . . ?
Br7 Pb1 Br8 89.54(16) 3_766 . ?
Br7 Pb1 Br8 89.54(16) . 3_766 ?
Br7 Pb1 Br8 90.46(16) 3_766 3_766 ?
Br8 Pb1 Br8 180.0 3_766 . ?
Br3 Pb2 Br3 180.0 . 3_666 ?
Br5 Pb2 Br3 90.0(2) 3_666 3_666 ?
Br5 Pb2 Br3 90.0(2) 3_666 . ?
Br5 Pb2 Br3 90.0(2) . . ?
Br5 Pb2 Br3 90.0(2) . 3_666 ?
Br5 Pb2 Br5 180.0 . 3_666 ?
Br5 Pb2 Br7 90.5(2) . 3_666 ?
Br5 Pb2 Br7 89.5(2) . . ?
Br5 Pb2 Br7 89.5(2) 3_666 3_666 ?
Br5 Pb2 Br7 90.5(2) 3_666 . ?
Br7 Pb2 Br3 89.43(15) . 3_666 ?
Br7 Pb2 Br3 90.57(15) . . ?
Br7 Pb2 Br3 89.43(15) 3_666 . ?
Br7 Pb2 Br3 90.57(15) 3_666 3_666 ?
Br7 Pb2 Br7 180.0 . 3_666 ?
Br2 Pb3 Br2 180.0 3_667 . ?
Br2 Pb3 Br3 89.65(15) . 3_667 ?
Br2 Pb3 Br3 90.35(15) 3_667 3_667 ?
Br2 Pb3 Br3 89.65(15) 3_667 . ?
Br2 Pb3 Br3 90.35(15) . . ?
Br2 Pb3 Br6 89.9(2) . . ?
Br2 Pb3 Br6 89.9(2) 3_667 3_667 ?
Br2 Pb3 Br6 90.1(2) . 3_667 ?
Br2 Pb3 Br6 90.1(2) 3_667 . ?
Br3 Pb3 Br3 180.00(3) 3_667 . ?
Br6 Pb3 Br3 91.22(19) 3_667 3_667 ?
Br6 Pb3 Br3 88.78(19) 3_667 . ?
Br6 Pb3 Br3 88.78(19) . 3_667 ?
Br6 Pb3 Br3 91.22(19) . . ?
Br6 Pb3 Br6 180.0 . 3_667 ?
Br2 Pb4 Br2 180.0 . 3_567 ?
Br4 Pb4 Br2 88.8(2) 3_567 . ?
Br4 Pb4 Br2 91.3(2) 3_567 3_567 ?
Br4 Pb4 Br2 88.8(2) . 3_567 ?
Br4 Pb4 Br2 91.2(2) . . ?
Br4 Pb4 Br4 180.0 . 3_567 ?
Br4 Pb4 Br8 90.9(2) . 1_456 ?
Br4 Pb4 Br8 89.1(2) . 3_666 ?
Br4 Pb4 Br8 89.1(2) 3_567 1_456 ?
Br4 Pb4 Br8 90.9(2) 3_567 3_666 ?
Br8 Pb4 Br2 90.49(16) 3_666 3_567 ?
Br8 Pb4 Br2 89.51(16) 1_456 3_567 ?
Br8 Pb4 Br2 89.51(16) 3_666 . ?
Br8 Pb4 Br2 90.49(16) 1_456 . ?
Br8 Pb4 Br8 180.0 3_666 1_456 ?
Pb1 Br1 Pb1 168.9(4) . 2_756 ?
Pb3 Br2 Pb4 157.36(19) . . ?
Pb2 Br3 Pb3 157.4(2) . . ?
Pb4 Br4 Pb4 164.3(4) 2_557 . ?
Pb2 Br5 Pb2 164.8(4) . 2_656 ?
Pb3 Br6 Pb3 160.9(3) . 2_647 ?
Pb1 Br7 Pb2 158.7(2) . . ?
Pb4 Br8 Pb1 159.0(2) 1_654 . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.343(6)
2 0.458(5)
3 0.199(3)

_vrf_PLAT112_cspbbr3             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem d 100 %Fit
RESPONSE: The diffraction patterns reveal weak superstructural
reflections that violate the symmetry.
;
_vrf_PLAT113_cspbbr3             
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space Group Pnma
RESPONSE: The diffraction patterns reveal weak superstructural
reflections that violate the symmetry.
;
_vrf_PLAT242_cspbbr3             
;
PROBLEM: 'MainMol' Ueq as Compared to Neighbors of Pb1
RESPONSE: The Br atoms are slightly disordered which
was not resolved.
;
