# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_q151_0m
_database_code_depnum_ccdc_archive 'CCDC 2115841'
_audit_update_record             
;
2021-10-15 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Br14 Pb4), 2(Cs), 2(C0.5 H3 N1.5)'
_chemical_formula_sum            'C H6 Br7 Cs2 N3 Pb2'
_chemical_formula_weight         1299.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0061 0.0033 '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           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   5.99490(10)
_cell_length_b                   28.7131(9)
_cell_length_c                   11.5805(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1993.38(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3615
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    34.481
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1104 before and 0.0558 after correction.
The Ratio of minimum to maximum transmission is 0.4626.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7319
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1192
_reflns_number_total             1332
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.051
_refine_diff_density_min         -5.451
_refine_diff_density_rms         0.746
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.259
_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)+(0.0793P)²+26.5755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: Cs02(0.25) Cs03(0.125) Cs04(0.125) H1A(0.25) H1B(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.60173(2) 0.25177(3) 0.0160(2) Uani 1 2 d S T P . .
Cs02 Cs 0.500000 0.68543(5) 0.500000 0.0322(4) Uani 1 4 d . . . . .
Cs03 Cs 0.500000 0.500000 0.500000 0.0529(7) Uani 1 8 d . . . . .
Cs04 Cs 0.500000 0.500000 0.000000 0.0588(8) Uani 1 8 d . . . . .
Br05 Br 1.000000 0.70292(5) 0.30729(13) 0.0301(4) Uani 1 2 d S T P . .
Br06 Br 1.000000 0.57901(10) 0.500000 0.0400(6) Uani 1 4 d S T P . .
Br07 Br 1.000000 0.500000 0.2010(2) 0.0392(6) Uani 1 4 d S T P . .
Br08 Br 0.500000 0.59584(7) 0.25902(16) 0.0396(5) Uani 1 2 d S T P . .
Br09 Br 1.000000 0.61656(11) 0.000000 0.0973(18) Uani 1 4 d S T P . .
N1 N 1.000000 0.7317(7) 0.000000 0.039(5) Uani 1 4 d S T P . .
H1A H 1.000000 0.716339 -0.065809 0.046 Uiso 0.5 2 calc RS T P . .
H1B H 1.000000 0.716339 0.065809 0.046 Uiso 0.5 2 calc RS T P . .
N2 N 1.000000 0.7986(6) 0.0978(13) 0.048(4) Uani 1 2 d S T P . .
H2A H 1.000000 0.829255 0.099372 0.057 Uiso 1 2 calc RS T P . .
H2B H 1.000000 0.782729 0.162743 0.057 Uiso 1 2 calc RS T P . .
C00C C 1.000000 0.7770(7) 0.000000 0.023(4) Uani 1 4 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 Br05 2.9759(15) . ?
Pb01 Br06 2.9477(7) . ?
Pb01 Br07 2.9795(7) . ?
Pb01 Br08 3.00339(15) 1_655 ?
Pb01 Br08 3.00339(15) . ?
Pb01 Br09 2.9465(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C00C 1.30(3) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
N2 C00C 1.292(16) . ?

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
Br05 Pb01 Br07 178.91(6) . . ?
Br05 Pb01 Br08 92.80(4) . 1_655 ?
Br05 Pb01 Br08 92.80(4) . . ?
Br06 Pb01 Br05 90.30(6) . . ?
Br06 Pb01 Br07 88.61(7) . . ?
Br06 Pb01 Br08 87.72(4) . . ?
Br06 Pb01 Br08 87.72(4) . 1_655 ?
Br07 Pb01 Br08 87.15(4) . 1_655 ?
Br07 Pb01 Br08 87.15(4) . . ?
Br08 Pb01 Br08 172.79(8) 1_655 . ?
Br09 Pb01 Br05 94.17(7) . . ?
Br09 Pb01 Br06 175.53(8) . . ?
Br09 Pb01 Br07 86.92(8) . . ?
Br09 Pb01 Br08 92.05(4) . 1_655 ?
Br09 Pb01 Br08 92.05(4) . . ?
Pb01 Br06 Pb01 154.43(11) . 10_556 ?
Pb01 Br07 Pb01 157.23(11) . 2_765 ?
Pb01 Br08 Pb01 172.79(8) . 1_455 ?
Pb01 Br09 Pb01 163.38(13) 10 . ?
H1A N1 H1B 120.0 . . ?
C00C N1 H1A 120.0 . . ?
C00C N1 H1B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C00C N2 H2A 120.0 . . ?
C00C N2 H2B 120.0 . . ?
N2 C00C N1 118.8(11) . . ?
N2 C00C N1 118.8(11) 10 . ?
N2 C00C N2 122(2) 10 . ?

_olex2_submission_special_instructions 'No special instructions were received'
