# 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_0510_16_0ma
_database_code_depnum_ccdc_archive 'CCDC 2131056'
loop_
_audit_author_name
_audit_author_address
'Runan Chen'
;Beijing Institute of Technology University
China
;
_audit_update_record             
;
2021-12-19 deposited with the CCDC.	2022-06-05 downloaded from the CCDC.
;
_audit_creation_date             2021-05-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl3 Pb, C3 H5 N'
_chemical_formula_sum            'C3 H5 Cl3 N Pb'
_chemical_formula_weight         368.62
_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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7001(6)
_cell_length_b                   7.8192(3)
_cell_length_c                   7.4372(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.274(2)
_cell_angle_gamma                90
_cell_volume                     768.56(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   0.208
_shelx_estimated_absorpt_T_min   0.092
_exptl_absorpt_coefficient_mu    22.895
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1656 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.1775.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    .
_exptl_crystal_density_diffrn    3.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11897
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         3.027
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1394
_reflns_number_total             1573
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.797
_refine_diff_density_min         -2.197
_refine_diff_density_rms         0.378
_refine_ls_extinction_coef       0.0023(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.068
_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)+(0.0915P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C1(H1)
2.b Idealised Me refined as rotating group:
 N005(H00A,H00B,H00C)
;
_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 0.42290(3) 0.54264(4) 0.74055(4) 0.0272(2) Uani 1 1 d . . . . .
Cl02 Cl 0.41903(19) 0.2995(3) 0.4543(3) 0.0289(5) Uani 1 1 d . . . . .
Cl03 Cl 0.35855(19) 0.8621(3) 0.5804(3) 0.0314(5) Uani 1 1 d . . . . .
Cl04 Cl 0.2144(2) 0.4834(3) 0.6256(4) 0.0328(5) Uani 1 1 d . . . . .
N005 N 0.1970(7) 0.4089(11) 0.2013(12) 0.0357(19) Uani 1 1 d . . . . .
H00A H 0.242887 0.474878 0.164228 0.043 Uiso 1 1 calc R U . . .
H00B H 0.208317 0.296788 0.180495 0.043 Uiso 1 1 calc R U . . .
H00C H 0.203544 0.425478 0.324964 0.043 Uiso 1 1 calc R U . . .
C006 C 0.0802(9) 0.6063(13) -0.0001(16) 0.042(2) Uani 1 1 d . . . . .
H006 H 0.135704 0.679318 0.000376 0.050 Uiso 1 1 calc R U . . .
C007 C 0.0944(9) 0.4563(11) 0.0950(15) 0.031(2) Uani 1 1 d . . . . .
C1 C -0.0162(9) 0.6499(13) -0.0966(17) 0.043(3) Uani 1 1 d . . . . .
H1 H -0.028301 0.754133 -0.164514 0.052 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
Pb01 Cl02 2.844(2) . ?
Pb01 Cl03 2.808(2) . ?
Pb01 Cl03 2.982(2) 4_576 ?
Pb01 Cl04 2.796(3) . ?
N005 H00A 0.9100 . ?
N005 H00B 0.9100 . ?
N005 H00C 0.9100 . ?
N005 C007 1.467(14) . ?
C006 H006 0.9500 . ?
C006 C007 1.357(15) . ?
C006 C1 1.370(16) . ?
C007 C1 1.358(15) 3_565 ?
C1 H1 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
Cl02 Pb01 Cl03 148.20(6) . 4_576 ?
Cl03 Pb01 Cl02 109.59(6) . . ?
Cl03 Pb01 Cl03 90.43(5) . 4_576 ?
Cl04 Pb01 Cl02 81.05(7) . . ?
Cl04 Pb01 Cl03 80.58(7) . . ?
Cl04 Pb01 Cl03 78.13(7) . 4_576 ?
Pb01 Cl03 Pb01 116.86(8) . 4_575 ?
H00A N005 H00B 109.5 . . ?
H00A N005 H00C 109.5 . . ?
H00B N005 H00C 109.5 . . ?
C007 N005 H00A 109.5 . . ?
C007 N005 H00B 109.5 . . ?
C007 N005 H00C 109.5 . . ?
C007 C006 H006 120.8 . . ?
C007 C006 C1 118.3(11) . . ?
C1 C006 H006 120.8 . . ?
C006 C007 N005 119.0(10) . . ?
C006 C007 C1 121.9(11) . 3_565 ?
C1 C007 N005 119.1(9) 3_565 . ?
C006 C1 H1 120.1 . . ?
C007 C1 C006 119.8(10) 3_565 . ?
C007 C1 H1 120.1 3_565 . ?

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
C007 C006 C1 C007 0(2) . . . 3_565 ?
C1 C006 C007 N005 -179.1(10) . . . . ?
C1 C006 C007 C1 0(2) . . . 3_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
