# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1828407'
#Added by publCIF



_audit_update_record             
;
2018-03-08 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;


_cell_formula_units_Z            9
#Added by publCIF




_diffrn_radiation_monochromator  No
#Added by publCIF




_diffrn_radiation_source         'Cu kalpha'
#Added by publCIF




_diffrn_measurement_device_type  "Panalytical X'Pert Pro MPD"
#Added by publCIF




_chemical_melting_point          473
#Added by publCIF




_exptl_crystal_density_diffrn    3.7
# publcif _publ_body_element loop end
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        azetidinium_lead_triiodide
_chemical_formula_moiety         I3_N_Pb
_chemical_formula_sum            I27_N9_Pb9
_chemical_formula_weight         5417.281

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
N Nitrogen 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I Iodine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Lead 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   9.08519
_cell_length_b                   9.08519
_cell_length_c                   35.06901
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     2506.815
_cell_measurement_temperature    293

_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     1.540560
_diffrn_radiation_type           'Cu K\a~1~'

_symmetry_Int_Tables_number      148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_hall  '-R 3'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, -z'
5 'y, -x+y, -z'
6 'x-y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-x+2/3, -y+1/3, -z+1/3'
11 'y+2/3, -x+y+1/3, -z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Pb Pb1 -0.0000 1.0000 0.3865 0.0580 1.0000 Uiso
Pb Pb2 -0.0000 1.0000 0.5000 0.0531 1.0000 Uiso
I I1 -0.1504 0.6789 0.4424 0.0631 1.0000 Uiso
I I2 0.1667 1.3333 0.3333 0.0784 1.0000 Uiso
N N1 0.6667 1.3333 0.3333 0.0290 1.0000 Uiso
N N2 -0.3333 0.3333 0.5539 0.1784 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Pb2 3.980487 .
Pb1 I1 3.199867 .
Pb1 I2 3.217791 .
Pb2 I1 3.235621 .

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
Pb2 Pb1 I1 52.20 . .
Pb2 Pb1 I2 125.41 . .
Pb1 Pb2 I1 51.39 . .
I1 Pb1 I2 177.07 . .
Pb1 I1 Pb2 76.41 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
I1 Pb1 Pb2 I1 0.03 . . . .
I2 Pb1 Pb2 I1 -177.91 . . . .
Pb2 Pb1 I1 Pb2 0.00 . . . .
I2 Pb1 I1 Pb2 35.69 . . . .
Pb1 Pb2 I1 Pb1 0.00 . . . .



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1828408'
#Added by publCIF



_audit_update_record             
;
2018-03-08 deposited with the CCDC.
2018-04-27 downloaded from the CCDC.
;


_cell_formula_units_Z            9
#Added by publCIF




_chemical_melting_point          473
# publcif _publ_body_element loop end
#=============================================================================

_audit_creation_method           Expo2014

_chemical_name_systematic        azetidinium_lead_iodide
_chemical_formula_moiety         I3_Pb
_chemical_formula_sum            I27_Pb9
_chemical_formula_weight         5291.221

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
I Iodine 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Lead 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_cell_length_a                   9.08538
_cell_length_b                   9.08538
_cell_length_c                   35.06966
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     2506.963
_cell_measurement_temperature    293

_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     1.540560
_diffrn_radiation_type           'Cu K\a~1~'

_symmetry_Int_Tables_number      148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_hall  '-R 3'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-x, -y, -z'
5 'y, -x+y, -z'
6 'x-y, x, -z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-x+2/3, -y+1/3, -z+1/3'
11 'y+2/3, -x+y+1/3, -z+1/3'
12 'x-y+2/3, x+1/3, -z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-x+1/3, -y+2/3, -z+2/3'
17 'y+1/3, -x+y+2/3, -z+2/3'
18 'x-y+1/3, x+2/3, -z+2/3'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Pb Pb1 0.0000 0.0000 0.3866 0.0649 1.0000 Uiso
Pb Pb2 0.0000 0.0000 0.5000 0.0530 1.0000 Uiso
I I1 -0.1527 -0.3220 0.4425 0.0558 1.0000 Uiso
I I2 0.1667 0.3333 0.3333 0.0713 1.0000 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 Pb2 3.978032 .
Pb1 I1 3.204345 .
Pb1 I2 3.219319 .
Pb2 I1 3.239466 .

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
Pb2 Pb1 I1 52.28 . .
Pb2 Pb1 I2 125.44 . .
Pb1 Pb2 I1 51.48 . .
I1 Pb1 I2 177.34 . .
Pb1 I1 Pb2 76.24 . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
I1 Pb1 Pb2 I1 0.00 . . . .
I2 Pb1 Pb2 I1 -178.29 . . . .
Pb2 Pb1 I1 Pb2 0.00 . . . .
I2 Pb1 I1 Pb2 31.51 . . . .
Pb1 Pb2 I1 Pb1 0.00 . . . .



_publcif_funding_html            
;
;
_exptl_crystal_colour            red
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_recrystallization_method 'vapor diffusion'
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
_exptl_crystal_preparation       Luminescent
