# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2016638'
loop_
_audit_author_name
_audit_author_address
DMAPbI
;Yangzhou University
China
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'I6 Pb, 2(C4 N2)'
_chemical_formula_sum            'C8 I6 N4 Pb'
_chemical_formula_weight         1120.71
_chemical_absolute_configuration ad
_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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z+1/2'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1'
8 'x+1/2, -y+1/2, z+1'

_cell_length_a                   11.5704(9)
_cell_length_b                   15.1216(14)
_cell_length_c                   16.3060(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2852.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      2.54
_exptl_absorpt_coefficient_mu    12.401
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3264
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1539 before and 0.0890 after correction.
The Ratio of minimum to maximum transmission is 0.4378.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.609
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20141
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.54
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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 tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2124
_reflns_number_total             3280
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0441P)²+11.2300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Restrained distances
 I4_$1-Pb2
 3.221 with sigma of 0.02
 I6_$1-Pb2
 3.221 with sigma of 0.02
 Pb2-I1_$1
 3.197 with sigma of 0.02
 Pb2-I0AA_$1
 3.197 with sigma of 0.02
 N3_$1-C2
 1.5 with sigma of 0.02
 N4_$1-C2
 1.5 with sigma of 0.02
 N3_$1-C1
 1.5 with sigma of 0.02
 C1-N4_$1
 1.5 with sigma of 0.02
 C0AA_$2-C1AA_$3
 2.55 with sigma of 0.02
 N1AA_$4-C1AA_$3
 1.5 with sigma of 0.02
 N1AA_$4-C0AA_$2
 1.5 with sigma of 0.02
 N0AA_$3-C0AA_$2
 1.5 with sigma of 0.02
 N0AA_$3-C1AA_$3
 1.5 with sigma of 0.02
2. Others
 Fixed Sof: I1(0.5) I4(0.5) I0AA(0.5) I6(0.5) N3(0.5) N4(0.5) N1AA(0.5)
 N0AA(0.5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
I1 I 0.9311(8) 0.1492(6) 0.9340(6) 0.112(2) Uani 0.50 d A 1 1 D . .
Pb2 Pb 1.0000 0.0000 1.06252(14) 0.06006(17) Uani 1 d . . 2 DS T P
I3 I 0.74769(6) -0.09399(5) 1.0616(2) 0.0988(3) Uani 1 d A . 1 . . .
I4 I 0.9186(7) 0.1540(3) 1.1919(4) 0.1029(16) Uani 0.50 d A 1 1 D . .
I0AA I 0.9085(9) 0.1256(7) 0.9168(6) 0.141(3) Uani 0.50 d A 2 1 D . .
I6 I 0.9192(8) 0.1194(4) 1.2133(4) 0.132(2) Uani 0.50 d A 2 1 D . .
C1 C 1.089(3) 0.3632(17) 0.9720(15) 0.170(10) Uiso 1 d . . 1 D . .
C2 C 1.103(2) 0.3370(15) 1.1253(12) 0.134(7) Uiso 1 d . . 1 D . .
N3 N 0.849(2) -0.3221(15) 1.0415(10) 0.092(7) Uiso 0.50 d . 1 1 D . .
N4 N 0.918(3) -0.3000(15) 1.0415(11) 0.120(9) Uiso 0.50 d . 2 1 D . .
C1AA C 0.720(3) 0.3206(17) 1.324(2) 0.181(10) Uiso 1 d . . 1 D . .
C0AA C 0.693(3) -0.0283(18) 1.294(3) 0.224(15) Uiso 1 d . . 1 D . .
N1AA N 0.705(3) -0.084(2) 0.805(3) 0.185(18) Uiso 0.50 d . 2 1 D . .
N0AA N 0.812(4) 0.374(2) 1.286(3) 0.173(16) Uiso 0.50 d . 1 1 D . .

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
I1 0.098(4) 0.091(3) 0.146(4) 0.025(3) -0.047(3) -0.003(3)
Pb2 0.0482(3) 0.0582(3) 0.0737(3) 0.000 0.000 -0.0040(2)
I3 0.0623(4) 0.0933(5) 0.1410(7) -0.0067(15) 0.0122(11) -0.0136(4)
I4 0.102(3) 0.078(3) 0.129(3) -0.009(2) 0.007(2) -0.008(3)
I0AA 0.103(3) 0.170(8) 0.150(7) 0.074(6) -0.051(4) -0.036(4)
I6 0.137(4) 0.128(5) 0.131(5) -0.066(4) 0.017(4) 0.029(4)

_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
I1 Pb2 3.180(8) . ?
Pb2 I1 3.180(8) 2_755 ?
Pb2 I3 3.2470(7) . ?
Pb2 I3 3.2470(7) 2_755 ?
Pb2 I4 3.280(6) 2_755 ?
Pb2 I4 3.280(6) . ?
Pb2 I0AA 3.222(8) 2_755 ?
Pb2 I0AA 3.222(8) . ?
Pb2 I6 3.191(5) . ?
Pb2 I6 3.191(5) 2_755 ?
C1 N3 1.479(18) 2_755 ?
C1 N4 1.484(18) 2_755 ?
C2 N3 1.493(18) 2_755 ?
C2 N4 1.496(18) 2_755 ?
N3 C1 1.479(18) 2_755 ?
N3 C2 1.493(18) 2_755 ?
N4 C1 1.484(18) 2_755 ?
N4 C2 1.496(18) 2_755 ?
C1AA N1AA 1.492(19) 5 ?
C1AA N0AA 1.474(19) . ?
C0AA N1AA 1.457(19) 3_655 ?
C0AA N0AA 1.483(19) 7_644 ?
N1AA C1AA 1.492(19) 5_544 ?
N1AA C0AA 1.457(19) 3_654 ?
N0AA C0AA 1.483(19) 7_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
I1 Pb2 I1 97.6(4) 2_755 . ?
I1 Pb2 I3 84.93(15) . 2_755 ?
I1 Pb2 I3 84.93(15) 2_755 . ?
I1 Pb2 I3 94.71(15) 2_755 2_755 ?
I1 Pb2 I3 94.71(15) . . ?
I1 Pb2 I4 81.26(17) . . ?
I1 Pb2 I4 177.7(3) . 2_755 ?
I1 Pb2 I4 177.7(3) 2_755 . ?
I1 Pb2 I4 81.26(17) 2_755 2_755 ?
I1 Pb2 I0AA 9.4(2) 2_755 2_755 ?
I1 Pb2 I0AA 90.85(17) 2_755 . ?
I1 Pb2 I0AA 9.4(2) . . ?
I1 Pb2 I0AA 90.85(17) . 2_755 ?
I1 Pb2 I6 169.3(2) . 2_755 ?
I1 Pb2 I6 169.3(2) 2_755 . ?
I1 Pb2 I6 91.9(3) . . ?
I1 Pb2 I6 91.9(3) 2_755 2_755 ?
I3 Pb2 I3 179.47(10) 2_755 . ?
I3 Pb2 I4 93.20(15) . . ?
I3 Pb2 I4 87.15(15) . 2_755 ?
I3 Pb2 I4 87.15(15) 2_755 . ?
I3 Pb2 I4 93.20(15) 2_755 2_755 ?
I4 Pb2 I4 100.0(2) . 2_755 ?
I0AA Pb2 I3 87.66(16) . . ?
I0AA Pb2 I3 87.66(16) 2_755 2_755 ?
I0AA Pb2 I3 91.94(16) . 2_755 ?
I0AA Pb2 I3 91.94(16) 2_755 . ?
I0AA Pb2 I4 87.8(3) . . ?
I0AA Pb2 I4 170.91(19) . 2_755 ?
I0AA Pb2 I4 170.91(19) 2_755 . ?
I0AA Pb2 I4 87.8(3) 2_755 2_755 ?
I0AA Pb2 I0AA 84.9(5) 2_755 . ?
I6 Pb2 I3 89.30(17) 2_755 2_755 ?
I6 Pb2 I3 91.11(18) 2_755 . ?
I6 Pb2 I3 91.11(18) . 2_755 ?
I6 Pb2 I3 89.30(17) . . ?
I6 Pb2 I4 89.43(16) . 2_755 ?
I6 Pb2 I4 11.05(17) . . ?
I6 Pb2 I4 11.05(17) 2_755 2_755 ?
I6 Pb2 I4 89.43(16) 2_755 . ?
I6 Pb2 I0AA 98.0(2) 2_755 2_755 ?
I6 Pb2 I0AA 98.0(2) . . ?
I6 Pb2 I0AA 176.9(3) . 2_755 ?
I6 Pb2 I0AA 176.9(3) 2_755 . ?
I6 Pb2 I6 79.2(3) . 2_755 ?
N3 C1 N4 33.9(12) 2_755 2_755 ?
N3 C2 N4 33.6(12) 2_755 2_755 ?
C1 N3 C2 117.1(17) 2_755 2_755 ?
C1 N4 C2 116.6(18) 2_755 2_755 ?
N0AA C1AA N1AA 57.6(19) . 5 ?
N1AA C0AA N0AA 58.1(19) 3_655 7_644 ?
C0AA N1AA C1AA 119(2) 3_654 5_544 ?
C1AA N0AA C0AA 119(2) . 7_654 ?

_olex2_submission_special_instructions 'No special instructions were received'
