# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_B231117A_0m
_database_code_depnum_ccdc_archive 'CCDC 2242973'
loop_
_audit_author_name
_audit_author_address
'Deng Z.'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
loop_
_audit_author_email
dzj1995@mail.dlut.edu.cn
_chemical_name_systematic        AMBTPbI3-2DMF
_chemical_formula_moiety         'I3 Pb, C8 H9 N2 S, 2(C3 H7 N O)'
_chemical_formula_sum            'C14 H23 I3 N4 O2 Pb S'
_chemical_formula_weight         899.361
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
I -0.43777 1.82087 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Pb -3.30794 10.14446 31.06170 13.06370 18.44200 5.96960 0.69020 2.35760 8.61800
47.25790 13.41180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.2105(7)
_cell_length_b                   12.7412(11)
_cell_length_c                   13.2110(12)
_cell_angle_alpha                113.912(2)
_cell_angle_beta                 102.036(2)
_cell_angle_gamma                93.293(2)
_cell_volume                     1219.95(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4600
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.57
_exptl_absorpt_coefficient_mu    10.812
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0389 after correction.
The Ratio of minimum to maximum transmission is 0.5076.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.448
_exptl_crystal_description       plate
_exptl_crystal_F_000             809.050
_exptl_crystal_preparation       'cooling crystallization'
_exptl_crystal_recrystallization_method 'cooling crystallization'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.9690
_diffrn_reflns_Laue_measured_fraction_max 0.9690
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8170
_diffrn_reflns_point_group_measured_fraction_full 0.9690
_diffrn_reflns_point_group_measured_fraction_max 0.9690
_diffrn_reflns_theta_full        24.9987
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9690
_diffrn_measured_fraction_theta_max 0.9690
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_special_details          .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3689
_reflns_number_total             4162
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.7626
_refine_diff_density_min         -1.1283
_refine_diff_density_rms         0.1674
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             7.9281
_refine_ls_goodness_of_fit_ref   1.0184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.0184
_refine_ls_shift/su_max          -0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.1970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          .
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C14(H14), C4(H4), C7(H7), C11(H11), C5(H5)
2.b X=CH2 refined with riding coordinates:
 N2(H2a,H2b)
2.c Idealised Me refined as rotating group:
 C2(H2c,H2d,H2e), C12(H12a,H12b,H12c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C13(H13a,H13b,H13c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pb1 Pb 1.0 0.5 1.0 0.04035(10) Uani 1.000000 2 S T P
Pb2 Pb 0.5 0.5 1.0 0.04025(10) Uani 1.000000 2 S T P
I1 I 0.69922(4) 0.27936(3) 0.92054(3) 0.04659(11) Uani 1.000000 1 . . .
I2 I 0.71095(5) 0.58817(3) 0.86225(3) 0.05286(12) Uani 1.000000 1 . . .
I3 I 1.16551(5) 0.38028(3) 0.78576(3) 0.05033(11) Uani 1.000000 1 . . .
S1 S 0.56090(19) 0.94126(12) 0.71526(11) 0.0464(3) Uani 1.000000 1 . . .
O2 O 0.7040(7) 0.5074(4) 0.4918(4) 0.0699(13) Uani 1.000000 1 . . .
N1 N 0.4584(6) 0.7843(3) 0.5084(4) 0.0406(10) Uani 1.000000 1 . . .
N2 N 0.6566(7) 0.7320(4) 0.6287(4) 0.0572(13) Uani 1.000000 1 . . .
H2a H 0.7221(7) 0.7516(4) 0.6956(4) 0.0687(16) Uiso 1.000000 1 R . .
H2b H 0.6537(7) 0.6649(4) 0.5744(4) 0.0687(16) Uiso 1.000000 1 R . .
N3 N 0.8400(6) 0.9047(4) 1.0284(4) 0.0520(12) Uani 1.000000 1 . . .
O1 O 0.8565(6) 0.8645(4) 0.8475(4) 0.0696(12) Uani 1.000000 1 . . .
N4 N 0.7984(7) 0.3613(5) 0.3632(6) 0.0677(15) Uani 1.000000 1 . . .
C1 C 0.5608(7) 0.8048(4) 0.6094(5) 0.0431(12) Uani 1.000000 1 . . .
C3 C 0.3703(6) 0.8765(4) 0.5102(4) 0.0402(11) Uani 1.000000 1 . . .
C8 C 0.4123(6) 0.9693(4) 0.6175(4) 0.0395(11) Uani 1.000000 1 . . .
C6 C 0.2258(7) 1.0735(5) 0.5453(5) 0.0493(14) Uani 1.000000 1 . . .
H6 H 0.1770(7) 1.1399(5) 0.5550(5) 0.0591(16) Uiso 1.000000 1 R . .
C14 C 0.7098(8) 0.4467(6) 0.3933(7) 0.0645(18) Uani 1.000000 1 . . .
H14 H 0.6465(8) 0.4624(6) 0.3354(7) 0.077(2) Uiso 1.000000 1 R . .
C2 C 0.4407(9) 0.6772(5) 0.4035(5) 0.0602(16) Uani 1.000000 1 . . .
H2c H 0.539(3) 0.6784(18) 0.375(2) 0.090(2) Uiso 1.000000 1 GR . .
H2d H 0.429(6) 0.6110(5) 0.4204(10) 0.090(2) Uiso 1.000000 1 GR . .
H2e H 0.342(3) 0.672(2) 0.3469(14) 0.090(2) Uiso 1.000000 1 GR . .
C4 C 0.2553(7) 0.8792(5) 0.4197(5) 0.0480(13) Uani 1.000000 1 . . .
H4 H 0.2265(7) 0.8166(5) 0.3478(5) 0.0576(16) Uiso 1.000000 1 R . .
C7 C 0.3412(7) 1.0704(5) 0.6379(5) 0.0447(12) Uani 1.000000 1 . . .
H7 H 0.3693(7) 1.1329(5) 0.7098(5) 0.0536(15) Uiso 1.000000 1 R . .
C11 C 0.9126(8) 0.8685(5) 0.9428(5) 0.0514(14) Uani 1.000000 1 . . .
H11 H 1.0160(8) 0.8437(5) 0.9559(5) 0.0616(16) Uiso 1.000000 1 R . .
C5 C 0.1840(7) 0.9800(6) 0.4405(5) 0.0540(15) Uani 1.000000 1 . . .
H5 H 0.1050(7) 0.9840(6) 0.3810(5) 0.0649(17) Uiso 1.000000 1 R . .
C12 C 0.9023(10) 0.3323(8) 0.4453(9) 0.096(3) Uani 1.000000 1 . . .
H12a H 1.0178(14) 0.344(6) 0.443(4) 0.143(4) Uiso 1.000000 1 GR . .
H12b H 0.891(6) 0.381(4) 0.5203(12) 0.143(4) Uiso 1.000000 1 GR . .
H12c H 0.868(6) 0.2522(18) 0.428(3) 0.143(4) Uiso 1.000000 1 GR . .
C9 C 0.9129(9) 0.9057(6) 1.1385(6) 0.0675(18) Uani 1.000000 1 . . .
H9a H 0.839(3) 0.855(3) 1.1523(19) 0.101(3) Uiso 1.000000 1 GR . .
H9b H 1.021(3) 0.880(4) 1.1386(15) 0.101(3) Uiso 1.000000 1 GR . .
H9c H 0.927(6) 0.9832(10) 1.1975(7) 0.101(3) Uiso 1.000000 1 GR . .
C10 C 0.6750(9) 0.9400(8) 1.0115(8) 0.091(3) Uani 1.000000 1 . . .
H10a H 0.681(2) 1.003(4) 0.989(6) 0.137(4) Uiso 1.000000 1 GR . .
H10b H 0.595(2) 0.8753(18) 0.953(4) 0.137(4) Uiso 1.000000 1 GR . .
H10c H 0.640(4) 0.965(5) 1.0817(17) 0.137(4) Uiso 1.000000 1 GR . .
C13 C 0.790(2) 0.2948(10) 0.2429(10) 0.155(5) Uani 1.000000 1 . . .
H13a H 0.701(9) 0.314(7) 0.1972(10) 0.233(8) Uiso 1.000000 1 GR . .
H13b H 0.896(5) 0.313(7) 0.228(2) 0.233(8) Uiso 1.000000 1 GR . .
H13c H 0.769(13) 0.2132(11) 0.224(2) 0.233(8) Uiso 1.000000 1 GR . .


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 I1 3.2913(4) . ?
Pb1 I1 3.2913(4) 2_767 ?
Pb1 I2 3.2200(4) . ?
Pb1 I2 3.2200(4) 2_767 ?
Pb1 I3 3.2445(4) 2_767 ?
Pb1 I3 3.2445(4) . ?
Pb2 I1 3.2454(4) . ?
Pb2 I1 3.2454(4) 2_667 ?
Pb2 I2 3.2127(4) . ?
Pb2 I2 3.2127(4) 2_667 ?
Pb2 I3 3.2645(4) 1_455 ?
Pb2 I3 3.2645(4) 2_767 ?
S1 C1 1.734(5) . ?
S1 C8 1.747(5) . ?
O2 C14 1.227(8) . ?
N1 C1 1.334(7) . ?
N1 C3 1.410(7) . ?
N1 C2 1.471(7) . ?
N2 H2a 0.8600 . ?
N2 H2b 0.8600 . ?
N2 C1 1.317(7) . ?
N3 C11 1.318(8) . ?
N3 C9 1.448(8) . ?
N3 C10 1.453(8) . ?
O1 C11 1.225(7) . ?
N4 C14 1.316(8) . ?
N4 C12 1.420(10) . ?
N4 C13 1.451(12) . ?
C3 C8 1.385(7) . ?
C3 C4 1.373(7) . ?
C8 C7 1.394(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.399(8) . ?
C6 C5 1.367(9) . ?
C14 H14 0.9300 . ?
C2 H2c 0.9600 . ?
C2 H2d 0.9600 . ?
C2 H2e 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.391(8) . ?
C7 H7 0.9300 . ?
C11 H11 0.9300 . ?
C5 H5 0.9300 . ?
C12 H12a 0.9600 . ?
C12 H12b 0.9600 . ?
C12 H12c 0.9600 . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?

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 Pb1 I1 180.0 . 2_767 ?
I2 Pb1 I1 97.247(9) 2_767 . ?
I2 Pb1 I1 97.247(9) . 2_767 ?
I2 Pb1 I1 82.753(9) 2_767 2_767 ?
I2 Pb1 I1 82.753(9) . . ?
I2 Pb1 I2 180.0 . 2_767 ?
I3 Pb1 I1 96.063(9) . . ?
I3 Pb1 I1 96.063(9) 2_767 2_767 ?
I3 Pb1 I1 83.937(9) . 2_767 ?
I3 Pb1 I1 83.937(9) 2_767 . ?
I3 Pb1 I2 85.582(10) . 2_767 ?
I3 Pb1 I2 94.418(10) . . ?
I3 Pb1 I2 94.418(10) 2_767 2_767 ?
I3 Pb1 I2 85.582(10) 2_767 . ?
I3 Pb1 I3 180.0 2_767 . ?
I1 Pb2 I1 180.0 . 2_667 ?
I2 Pb2 I1 96.407(9) 2_667 . ?
I2 Pb2 I1 83.593(9) . . ?
I2 Pb2 I1 96.407(9) . 2_667 ?
I2 Pb2 I1 83.593(9) 2_667 2_667 ?
I2 Pb2 I2 180.0 . 2_667 ?
I3 Pb2 I1 95.650(9) 1_455 . ?
I3 Pb2 I1 84.350(9) 2_767 . ?
I3 Pb2 I1 84.350(9) 1_455 2_667 ?
I3 Pb2 I1 95.650(9) 2_767 2_667 ?
I3 Pb2 I2 85.369(9) 1_455 2_667 ?
I3 Pb2 I2 94.631(9) 1_455 . ?
I3 Pb2 I2 94.631(9) 2_767 2_667 ?
I3 Pb2 I2 85.369(9) 2_767 . ?
I3 Pb2 I3 180.0 2_767 1_455 ?
Pb2 I1 Pb1 77.807(7) 2_667 2_767 ?
Pb2 I2 Pb1 79.312(8) 2_667 2_767 ?
Pb2 I3 Pb1 78.203(8) 1_655 . ?
C8 S1 C1 90.0(2) . . ?
C3 N1 C1 113.7(4) . . ?
C2 N1 C1 123.8(5) . . ?
C2 N1 C3 122.4(4) . . ?
H2b N2 H2a 120.0 . . ?
C1 N2 H2a 120.0 . . ?
C1 N2 H2b 120.0 . . ?
C9 N3 C11 123.0(5) . . ?
C10 N3 C11 119.4(6) . . ?
C10 N3 C9 117.4(6) . . ?
C12 N4 C14 121.8(7) . . ?
C13 N4 C14 119.3(8) . . ?
C13 N4 C12 118.9(8) . . ?
N1 C1 S1 113.0(4) . . ?
N2 C1 S1 122.2(4) . . ?
N2 C1 N1 124.8(5) . . ?
C8 C3 N1 111.8(4) . . ?
C4 C3 N1 126.6(5) . . ?
C4 C3 C8 121.7(5) . . ?
C3 C8 S1 111.5(4) . . ?
C7 C8 S1 127.2(4) . . ?
C7 C8 C3 121.2(5) . . ?
C7 C6 H6 119.6(3) . . ?
C5 C6 H6 119.6(3) . . ?
C5 C6 C7 120.7(5) . . ?
N4 C14 O2 125.2(7) . . ?
H14 C14 O2 117.4(4) . . ?
H14 C14 N4 117.4(4) . . ?
H2c C2 N1 109.5 . . ?
H2d C2 N1 109.5 . . ?
H2d C2 H2c 109.5 . . ?
H2e C2 N1 109.5 . . ?
H2e C2 H2c 109.5 . . ?
H2e C2 H2d 109.5 . . ?
H4 C4 C3 121.5(3) . . ?
C5 C4 C3 116.9(5) . . ?
C5 C4 H4 121.5(3) . . ?
C6 C7 C8 117.0(5) . . ?
H7 C7 C8 121.5(3) . . ?
H7 C7 C6 121.5(3) . . ?
O1 C11 N3 126.1(6) . . ?
H11 C11 N3 117.0(3) . . ?
H11 C11 O1 117.0(4) . . ?
C4 C5 C6 122.4(5) . . ?
H5 C5 C6 118.8(3) . . ?
H5 C5 C4 118.8(3) . . ?
H12a C12 N4 109.5 . . ?
H12b C12 N4 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 N4 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H9a C9 N3 109.5 . . ?
H9b C9 N3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 N3 109.5 . . ?
H10b C10 N3 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 N3 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H13a C13 N4 109.5 . . ?
H13b C13 N4 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 N4 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?

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
_geom_torsion_publ_flag
S1 C1 N1 C3 -1.2(4) . . . . ?
S1 C1 N1 C2 177.3(4) . . . . ?
S1 C8 C3 N1 0.0(4) . . . . ?
S1 C8 C3 C4 179.9(4) . . . . ?
S1 C8 C7 C6 179.1(5) . . . . ?
O2 C14 N4 C12 -1.5(9) . . . . ?
O2 C14 N4 C13 178.5(9) . . . . ?
N1 C3 C8 C7 179.2(4) . . . . ?
N1 C3 C4 C5 -179.6(5) . . . . ?
C3 C8 C7 C6 0.1(6) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C8 C7 C6 C5 1.1(6) . . . . ?


_olex2_exptl_crystal_mounting_method 'by vaseline'
_olex2_submission_original_sample_id AMBTPbI3-2DMF
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a1
_database_code_depnum_ccdc_archive 'CCDC 2310300'
loop_
_audit_author_name
_audit_author_address
'Deng Z.'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-03-06 deposited with the CCDC.	2024-04-09 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
dzj1995@mail.dlut.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        AMTPbI3
_chemical_formula_moiety         'I3 Pb, C4 H7 N2 S'
_chemical_formula_sum            'C4 H7 I3 N2 Pb S'
_chemical_formula_weight         703.07
_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'
S S 0.1246 0.1234 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.7651(4)
_cell_length_b                   9.7520(3)
_cell_length_c                   8.6221(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1241.49(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11726
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      30.4460
_cell_measurement_theta_min      4.1190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    21.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_preparation       'solvent diffusion'
_exptl_crystal_recrystallization_method 'solvent diffusion'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15809
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.341
_diffrn_reflns_theta_min         3.633
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  25.00   0.50    1.00    --    1.00 -33.00 -62.00  226
  2  ω    -31.00  48.00   0.50    1.00    --    1.00  77.00 -60.00  158
  3  ω    -39.00  33.00   0.50    1.00    --   -1.10 -82.00 -60.00  144
  4  ω    -39.00  33.00   0.50    1.00    --   -1.10 -82.00 -90.00  144
  5  ω    -33.00  -4.00   0.50    1.00    --   -1.10  77.00  60.00   58
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0439055000
_diffrn_orient_matrix_UB_12      -0.0332194000
_diffrn_orient_matrix_UB_13      0.0021027000
_diffrn_orient_matrix_UB_21      -0.0010987000
_diffrn_orient_matrix_UB_22      -0.0101546000
_diffrn_orient_matrix_UB_23      -0.0722122000
_diffrn_orient_matrix_UB_31      0.0194429000
_diffrn_orient_matrix_UB_32      0.0745461000
_diffrn_orient_matrix_UB_33      -0.0087250000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          .
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                3202
_reflns_number_total             3276
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.418(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.092
_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)+(0.0188P)²+0.9238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0442
_refine_special_details          .
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.582(8)
 0.418(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
3.c X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_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
Pb1 Pb 0.50086(2) 0.50072(3) 0.42722(6) 0.01088(6) Uani 1 1 d . . . . .
I3 I 0.54229(3) 0.74398(4) 0.15323(5) 0.01123(8) Uani 1 1 d . . . . .
I2 I 0.33783(2) 0.45373(4) 0.20171(5) 0.01258(9) Uani 1 1 d . . . . .
I1 I 0.61101(3) 0.31894(4) 0.19321(5) 0.01583(9) Uani 1 1 d . . . . .
S1 S 0.21122(14) 0.3400(2) 0.8463(2) 0.0190(4) Uani 1 1 d . . . . .
N1 N 0.2233(4) 0.3135(7) 0.5358(7) 0.0171(14) Uani 1 1 d . . . . .
H1A H 0.211776 0.341456 0.440816 0.021 Uiso 1 1 calc R U . . .
H1B H 0.255326 0.238585 0.551048 0.021 Uiso 1 1 calc R U . . .
C1 C 0.1927(4) 0.3839(7) 0.6553(8) 0.0129(12) Uani 1 1 d . . . . .
N2 N 0.1434(4) 0.4993(6) 0.6459(7) 0.0134(12) Uani 1 1 d . . . . .
C2 C 0.1177(5) 0.5529(8) 0.7884(8) 0.0164(14) Uani 1 1 d . . . . .
H2 H 0.082080 0.633418 0.799472 0.020 Uiso 1 1 calc R U . . .
C4 C 0.1163(6) 0.5602(9) 0.4971(9) 0.0216(16) Uani 1 1 d . . . . .
H4A H 0.080858 0.643485 0.516284 0.032 Uiso 1 1 calc R U . . .
H4B H 0.170410 0.583362 0.436858 0.032 Uiso 1 1 calc R U . . .
H4C H 0.079379 0.494309 0.438979 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1483(5) 0.4795(8) 0.9082(9) 0.0170(15) Uani 1 1 d . . . . .
H3 H 0.136961 0.501126 1.013912 0.020 Uiso 1 1 calc R U . . .


_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 I3 3.4033(6) . ?
Pb1 I3 3.1461(6) 2_665 ?
Pb1 I2 3.1281(6) . ?
Pb1 I2 3.3870(6) 2_665 ?
Pb1 I1 3.1398(6) . ?
Pb1 I1 3.3287(6) 2_665 ?
S1 C1 1.723(7) . ?
S1 C3 1.732(8) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C1 1.318(8) . ?
C1 N2 1.343(9) . ?
N2 C2 1.388(9) . ?
N2 C4 1.469(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.336(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3 0.9500 . ?

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
I3 Pb1 I3 174.301(19) 2_665 . ?
I3 Pb1 I2 78.993(15) 2_665 2_665 ?
I3 Pb1 I1 82.732(16) 2_665 2_665 ?
I2 Pb1 I3 78.988(15) . . ?
I2 Pb1 I3 96.780(13) . 2_665 ?
I2 Pb1 I3 105.498(12) 2_665 . ?
I2 Pb1 I2 174.10(2) . 2_665 ?
I2 Pb1 I1 97.113(13) . 2_665 ?
I2 Pb1 I1 85.209(17) . . ?
I1 Pb1 I3 81.626(16) . . ?
I1 Pb1 I3 94.282(14) . 2_665 ?
I1 Pb1 I3 101.490(13) 2_665 . ?
I1 Pb1 I2 99.136(12) . 2_665 ?
I1 Pb1 I2 78.359(15) 2_665 2_665 ?
I1 Pb1 I1 176.40(2) . 2_665 ?
Pb1 I3 Pb1 82.232(10) 2_664 . ?
Pb1 I2 Pb1 82.760(9) . 2_664 ?
Pb1 I1 Pb1 83.535(9) . 2_664 ?
C1 S1 C3 90.8(4) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
N1 C1 S1 124.3(5) . . ?
N1 C1 N2 125.1(6) . . ?
N2 C1 S1 110.6(5) . . ?
C1 N2 C2 114.2(6) . . ?
C1 N2 C4 122.7(6) . . ?
C2 N2 C4 123.1(6) . . ?
N2 C2 H2 123.5 . . ?
C3 C2 N2 113.0(7) . . ?
C3 C2 H2 123.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C3 H3 124.3 . . ?
C2 C3 S1 111.3(6) . . ?
C2 C3 H3 124.3 . . ?

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
_geom_torsion_publ_flag
S1 C1 N2 C2 -1.4(7) . . . . ?
S1 C1 N2 C4 -179.2(5) . . . . ?
N1 C1 N2 C2 178.8(7) . . . . ?
N1 C1 N2 C4 1.0(11) . . . . ?
C1 S1 C3 C2 -0.9(6) . . . . ?
C1 N2 C2 C3 0.8(9) . . . . ?
N2 C2 C3 S1 0.2(9) . . . . ?
C4 N2 C2 C3 178.6(7) . . . . ?
C3 S1 C1 N1 -178.9(6) . . . . ?
C3 S1 C1 N2 1.3(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'by vaseline'
_olex2_submission_original_sample_id AMTPbI3
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.434
_oxdiff_exptl_absorpt_empirical_full_min 0.735
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.582(8)
2 0.418(8)

