# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sspbi4_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2308094'
loop_
_audit_author_name
_audit_author_address
'Yipeng Fan'
;South China University of Technology
China
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2023-06-29
_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        1
_chemical_formula_moiety         'I4 Pb, C8 H14 N2'
_chemical_formula_sum            'C8 H14 I4 N2 Pb'
_chemical_formula_weight         853.00
_chemical_absolute_configuration ?
_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'
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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.4311(3)
_cell_length_b                   9.0270(4)
_cell_length_c                   22.8714(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1740.69(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.285
_shelx_estimated_absorpt_T_min   0.285
_exptl_absorpt_coefficient_mu    16.766
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0264
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1511 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.2782.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    3.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10425
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                3640
_reflns_number_total             3900
_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         1.208
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details 
;
 Flack x determined using 1332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.051(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      0.969
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00J), C1(H1), C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 N006(H00A,H00B,H00C), N007(H00D,H00E,H00F), C008(H00G,H00H,H00I)
;
_atom_sites_solution_hydrogens   geom
_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 0.74784(5) 0.85591(4) 0.74410(2) 0.01997(11) Uani 1 1 d . . . . .
I002 I 0.43289(9) 0.66853(8) 0.72639(3) 0.02387(17) Uani 1 1 d . . . . .
I003 I 0.72636(10) 0.77491(8) 0.87596(3) 0.02673(18) Uani 1 1 d . . . . .
I004 I 0.93991(9) 0.55415(8) 0.72539(4) 0.02641(18) Uani 1 1 d . . . . .
I005 I 0.77065(10) 0.94717(9) 0.60691(3) 0.02775(18) Uani 1 1 d . . . . .
N006 N 0.7016(12) 0.3301(11) 0.6323(4) 0.024(2) Uani 1 1 d . . . . .
H00A H 0.738927 0.236745 0.626292 0.029 Uiso 1 1 calc GR . . . .
H00B H 0.597397 0.325866 0.642486 0.029 Uiso 1 1 calc GR . . . .
H00C H 0.757862 0.373898 0.661541 0.029 Uiso 1 1 calc GR . . . .
N007 N 0.6938(12) 0.6014(10) 0.3722(5) 0.023(2) Uani 1 1 d . . . . .
H00D H 0.718208 0.650921 0.338744 0.028 Uiso 1 1 calc GR . . . .
H00E H 0.586625 0.599162 0.376841 0.028 Uiso 1 1 calc GR . . . .
H00F H 0.731627 0.507183 0.370026 0.028 Uiso 1 1 calc GR . . . .
C008 C 0.6973(16) 0.8337(13) 0.4278(6) 0.030(3) Uani 1 1 d . . . . .
H00G H 0.730255 0.892367 0.393799 0.045 Uiso 1 1 calc GR . . . .
H00H H 0.734807 0.881689 0.463622 0.045 Uiso 1 1 calc GR . . . .
H00I H 0.581321 0.826809 0.428615 0.045 Uiso 1 1 calc GR . . . .
C009 C 0.7679(14) 0.6790(12) 0.4234(5) 0.023(2) Uani 1 1 d . . . . .
H009 H 0.884089 0.689285 0.415553 0.028 Uiso 1 1 calc R . . . .
C00A C 0.6021(15) 0.5171(14) 0.5639(6) 0.031(3) Uani 1 1 d . . . . .
H00J H 0.512486 0.528684 0.588618 0.037 Uiso 1 1 calc R . . . .
C00B C 0.7191(15) 0.4176(12) 0.5780(5) 0.025(3) Uani 1 1 d . . . . .
C00C C 0.7478(15) 0.5857(11) 0.4777(5) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.8505(14) 0.4019(14) 0.5443(6) 0.026(3) Uani 1 1 d . . . . .
H1 H 0.930295 0.332630 0.554986 0.031 Uiso 1 1 calc R . . . .
C3 C 0.8682(15) 0.4882(14) 0.4939(6) 0.029(3) Uani 1 1 d . . . . .
H3 H 0.961596 0.480332 0.470843 0.034 Uiso 1 1 calc R . . . .
C5 C 0.6155(17) 0.5999(13) 0.5137(6) 0.031(3) Uani 1 1 d . . . . .
H5 H 0.533625 0.667360 0.503400 0.037 Uiso 1 1 calc R . . . .


_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 I002 3.2775(8) 3_656 ?
Pb01 I002 3.1743(8) . ?
Pb01 I003 3.1085(9) . ?
Pb01 I004 3.2588(8) 3_756 ?
Pb01 I004 3.1977(8) . ?
Pb01 I005 3.2496(9) . ?
N006 C00B 1.480(14) . ?
N007 C009 1.501(15) . ?
C008 C009 1.521(16) . ?
C009 C00C 1.509(15) . ?
C00A C00B 1.372(17) . ?
C00A C5 1.375(17) . ?
C00B C1 1.357(16) . ?
C00C C3 1.394(17) . ?
C00C C5 1.392(17) . ?
C1 C3 1.400(17) . ?

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
I002 Pb01 I002 95.518(14) . 3_656 ?
I002 Pb01 I004 87.29(2) . . ?
I002 Pb01 I004 174.69(3) . 3_756 ?
I002 Pb01 I005 93.52(2) . . ?
I003 Pb01 I002 87.12(2) . . ?
I003 Pb01 I002 88.60(2) . 3_656 ?
I003 Pb01 I004 88.19(2) . 3_756 ?
I003 Pb01 I004 87.65(2) . . ?
I003 Pb01 I005 178.92(2) . . ?
I004 Pb01 I002 175.20(2) . 3_656 ?
I004 Pb01 I002 81.87(2) 3_756 3_656 ?
I004 Pb01 I004 95.011(14) . 3_756 ?
I004 Pb01 I005 93.26(2) . . ?
I005 Pb01 I002 90.46(2) . 3_656 ?
I005 Pb01 I004 91.13(2) . 3_756 ?
Pb01 I002 Pb01 145.23(3) . 3_646 ?
Pb01 I004 Pb01 148.02(3) . 3_746 ?
N007 C009 C008 108.4(10) . . ?
N007 C009 C00C 109.5(9) . . ?
C00C C009 C008 114.5(10) . . ?
C00B C00A C5 119.6(12) . . ?
C00A C00B N006 118.4(11) . . ?
C1 C00B N006 120.1(11) . . ?
C1 C00B C00A 121.5(12) . . ?
C3 C00C C009 119.3(11) . . ?
C5 C00C C009 121.6(11) . . ?
C5 C00C C3 119.0(11) . . ?
C00B C1 C3 119.7(12) . . ?
C00C C3 C1 119.5(11) . . ?
C00A C5 C00C 120.6(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
