# 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_C8H30N4O2Cl6Pb
_database_code_depnum_ccdc_archive 'CCDC 1981149'
loop_
_audit_author_name
_audit_author_address
'xiao-wu lei'
;Jining University, Qufu, Shandong
China
;
_audit_update_record             
;
2020-01-31 deposited with the CCDC.	2020-07-22 downloaded from the CCDC.
;
#================================================ 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C8H30N4O2Cl6Pb
_chemical_formula_sum            'C8 H30 Cl6 N4 O2 Pb'
_chemical_formula_weight         634.25

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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                   15.388(7)
_cell_length_b                   8.143(4)
_cell_length_c                   19.336(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.503(5)
_cell_angle_gamma                90
_cell_volume                     2254.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.29

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    8.202
_shelx_estimated_absorpt_T_min   0.829
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3993
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13022
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5174
_reflns_number_gt                4926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5174
_refine_ls_number_parameters     202
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.0203(4) 0.72761(3) 0.4768(4) 0.03027(10) Uani 1 1 d . . . . .
Cl1 Cl 0.1601(5) 0.4928(11) 0.5420(5) 0.0491(19) Uani 1 1 d . . . . .
Cl2 Cl -0.1182(5) 0.4834(11) 0.4144(4) 0.0422(15) Uani 1 1 d . . . . .
Cl3 Cl -0.1358(5) 0.9706(9) 0.4008(5) 0.0473(18) Uani 1 1 d . . . . .
Cl4 Cl 0.1734(5) 0.9676(11) 0.5538(5) 0.0462(17) Uani 1 1 d . . . . .
Cl5 Cl 0.0910(8) 0.7112(12) 0.3566(7) 0.077(3) Uani 1 1 d . . . . .
Cl6 Cl -0.0588(7) 0.7263(9) 0.5887(6) 0.0581(19) Uani 1 1 d . . . . .
N1 N 0.8947(14) 0.746(2) 0.7919(14) 0.030(3) Uani 1 1 d . . . . .
H1A H 0.898431 0.637439 0.794285 0.037 Uiso 1 1 calc R U . . .
H1B H 0.884264 0.781989 0.831697 0.037 Uiso 1 1 calc R U . . .
N2 N 0.647(2) 0.723(2) 0.6616(17) 0.044(5) Uani 1 1 d . . . . .
H2A H 0.637022 0.830537 0.653233 0.053 Uiso 1 1 calc R U . . .
H2B H 0.658942 0.683235 0.623277 0.053 Uiso 1 1 calc R U . . .
N3 N 0.317(2) 0.727(2) 0.513(2) 0.048(6) Uani 1 1 d . . . . .
H3A H 0.258920 0.706727 0.509542 0.073 Uiso 1 1 calc R U . . .
H3B H 0.324957 0.834768 0.510056 0.073 Uiso 1 1 calc R U . . .
H3C H 0.327073 0.677606 0.475081 0.073 Uiso 1 1 calc R U . . .
N4 N 1.2306(19) 0.797(3) 0.9463(16) 0.038(4) Uani 1 1 d . . . . .
H4A H 1.281717 0.843109 0.943428 0.056 Uiso 1 1 calc R U . . .
H4B H 1.217920 0.843426 0.983285 0.056 Uiso 1 1 calc R U . . .
H4C H 1.240042 0.690252 0.954803 0.056 Uiso 1 1 calc R U . . .
C1 C 0.7352(17) 0.708(3) 0.7280(14) 0.056(8) Uani 1 1 d . . . . .
H1C H 0.723480 0.746495 0.771183 0.068 Uiso 1 1 calc R U . . .
H1D H 0.750921 0.591910 0.735745 0.068 Uiso 1 1 calc R U . . .
C2 C 0.5598(12) 0.655(3) 0.6565(9) 0.026(3) Uani 1 1 d . . . . .
H2C H 0.544089 0.692959 0.698019 0.031 Uiso 1 1 calc R U . . .
H2D H 0.564743 0.536412 0.659192 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9899(14) 0.819(3) 0.7929(12) 0.040(5) Uani 1 1 d . . . . .
H3D H 1.004004 0.777323 0.751143 0.048 Uiso 1 1 calc R U . . .
H3E H 0.987194 0.937675 0.790193 0.048 Uiso 1 1 calc R U . . .
C4 C 0.8157(14) 0.7950(17) 0.7242(10) 0.022(3) Uani 1 1 d . . . . .
H4D H 0.805735 0.912692 0.723274 0.027 Uiso 1 1 calc R U . . .
H4E H 0.827371 0.763741 0.679954 0.027 Uiso 1 1 calc R U . . .
C5 C 0.482(2) 0.705(3) 0.5830(18) 0.037(5) Uani 1 1 d . . . . .
H5A H 0.485530 0.822199 0.575190 0.044 Uiso 1 1 calc R U . . .
H5B H 0.490469 0.648155 0.542003 0.044 Uiso 1 1 calc R U . . .
C6 C 1.062(2) 0.765(2) 0.8639(17) 0.030(4) Uani 1 1 d . . . . .
H6A H 1.063344 0.645511 0.864981 0.035 Uiso 1 1 calc R U . . .
H6B H 1.043763 0.801307 0.904526 0.035 Uiso 1 1 calc R U . . .
C7 C 0.3834(10) 0.664(2) 0.5835(9) 0.027(3) Uani 1 1 d . . . . .
H7A H 0.376079 0.546167 0.587127 0.032 Uiso 1 1 calc R U . . .
H7B H 0.373781 0.716746 0.625087 0.032 Uiso 1 1 calc R U . . .
C8 C 1.1508(18) 0.823(4) 0.8752(14) 0.076(8) Uani 1 1 d . . . . .
H8A H 1.145066 0.940812 0.866728 0.092 Uiso 1 1 calc R U . . .
H8B H 1.168751 0.776816 0.836234 0.092 Uiso 1 1 calc R U . . .
O1 O -0.0842(8) 0.571(3) 0.2391(7) 0.121(7) Uani 1 1 d D . . . .
O2 O 0.1138(9) 0.540(2) 0.7115(7) 0.093(5) Uani 1 1 d D . . . .
H1 H -0.031(3) 0.614(11) 0.271(2) 0.112 Uiso 1 1 d D U . . .
H3 H 0.071(3) 0.609(6) 0.682(4) 0.112 Uiso 1 1 d D U . . .
H4 H 0.158(3) 0.617(5) 0.731(5) 0.112 Uiso 1 1 d D U . . .
H2 H -0.069(3) 0.580(16) 0.1986(14) 0.112 Uiso 1 1 d D 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 Cl1 2.808(7) . ?
Pb1 Cl2 2.840(7) . ?
Pb1 Cl6 2.846(9) . ?
Pb1 Cl5 2.908(11) . ?
Pb1 Cl4 3.002(7) . ?
Pb1 Cl3 3.042(7) . ?
N1 C4 1.48(3) . ?
N1 C3 1.57(3) . ?
N2 C2 1.42(3) . ?
N2 C1 1.50(4) . ?
N3 C7 1.47(4) . ?
N4 C8 1.48(4) . ?
C1 C4 1.454(17) . ?
C2 C5 1.54(3) . ?
C3 C6 1.48(4) . ?
C5 C7 1.55(4) . ?
C6 C8 1.39(4) . ?

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
Cl1 Pb1 Cl2 92.63(8) . . ?
Cl1 Pb1 Cl6 97.3(2) . . ?
Cl2 Pb1 Cl6 81.8(2) . . ?
Cl1 Pb1 Cl5 83.0(3) . . ?
Cl2 Pb1 Cl5 94.0(2) . . ?
Cl6 Pb1 Cl5 175.8(2) . . ?
Cl1 Pb1 Cl4 83.6(3) . . ?
Cl2 Pb1 Cl4 175.2(3) . . ?
Cl6 Pb1 Cl4 95.8(2) . . ?
Cl5 Pb1 Cl4 88.3(2) . . ?
Cl1 Pb1 Cl3 177.4(3) . . ?
Cl2 Pb1 Cl3 85.1(3) . . ?
Cl6 Pb1 Cl3 83.6(2) . . ?
Cl5 Pb1 Cl3 96.0(3) . . ?
Cl4 Pb1 Cl3 98.81(7) . . ?
C4 N1 C3 111.8(19) . . ?
C2 N2 C1 124(2) . . ?
C4 C1 N2 116.0(16) . . ?
N2 C2 C5 111(2) . . ?
C6 C3 N1 106(2) . . ?
C1 C4 N1 105.3(11) . . ?
C7 C5 C2 112(2) . . ?
C3 C6 C8 114(2) . . ?
N3 C7 C5 105(2) . . ?
C6 C8 N4 122(2) . . ?

_refine_diff_density_max         3.433
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.174

