# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2223657'
loop_
_audit_author_name
_audit_author_address
'Kittipong Chainok'
;Thammasat University
Thailand
;
_audit_update_record             
;
2022-12-01 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
catena-(bis(Î1/43-5-(3-pyridyl)-1,3,4-oxadiazole-2-thiolato-N,N,S))-(5-(3-pyridyl)-1,3,4-oxadiazole-2-thiolato-S)-aqua-lead(ii))
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 N6 O3 Pb S2'
_chemical_formula_sum            'C14 H10 N6 O3 Pb S2'
_chemical_formula_weight         581.60

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.2475(2)
_cell_length_b                   7.56440(10)
_cell_length_c                   20.2712(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.5170(10)
_cell_angle_gamma                90
_cell_volume                     1689.96(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.8815
_cell_measurement_theta_max      29.605

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   0.3860
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    10.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed x-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53751
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         29.619
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4748
_reflns_number_gt                3953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0207P)²+2.1793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4748
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0518
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.003
_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 0.38692(2) 0.75132(2) 0.47131(2) 0.02863(4) Uani 1 1 d . . . . .
S1 S 0.65253(8) 0.56903(12) 0.44715(4) 0.04208(19) Uani 1 1 d . . . . .
S2 S 0.43247(7) 1.08300(11) 0.40243(4) 0.03446(16) Uani 1 1 d . . . . .
O1 O 0.57131(17) 0.4363(3) 0.32231(10) 0.0319(4) Uani 1 1 d . . . . .
O2 O 0.44631(17) 0.9420(3) 0.28340(9) 0.0304(4) Uani 1 1 d . . . . .
O3 O 0.24612(18) 0.9223(3) 0.52795(10) 0.0366(5) Uani 1 1 d . . . . .
H3A H 0.2227 1.0115 0.5067 0.055 Uiso 1 1 d R U . . .
H3B H 0.2840 0.9547 0.5669 0.055 Uiso 1 1 d R U . . .
N1 N 0.4307(2) 0.5695(4) 0.36549(13) 0.0379(6) Uani 1 1 d . . . . .
N2 N 0.3770(2) 0.5093(4) 0.30122(13) 0.0369(6) Uani 1 1 d . . . . .
N3 N 0.3270(2) 0.2451(3) 0.11104(14) 0.0327(5) Uani 1 1 d . . . . .
N4 N 0.6245(2) 0.9692(4) 0.35043(13) 0.0413(7) Uani 1 1 d . . . . .
N5 N 0.6412(2) 0.8956(4) 0.28917(13) 0.0442(7) Uani 1 1 d . . . . .
N6 N 0.3547(3) 0.7336(4) 0.08671(19) 0.0558(9) Uani 1 1 d . . . . .
C1 C 0.5448(3) 0.5248(4) 0.37705(14) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.4625(2) 0.4314(4) 0.27838(13) 0.0278(5) Uani 1 1 d . . . . .
C3 C 0.4546(2) 0.3481(4) 0.21278(13) 0.0273(5) Uani 1 1 d . . . . .
C4 C 0.5575(3) 0.3037(5) 0.18827(16) 0.0344(6) Uani 1 1 d . . . . .
H4 H 0.6344 0.3243 0.2141 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5445(3) 0.2287(4) 0.12529(17) 0.0367(7) Uani 1 1 d . . . . .
H5 H 0.6120 0.1965 0.1081 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4273(3) 0.2022(4) 0.08792(15) 0.0328(6) Uani 1 1 d . . . . .
H6 H 0.4183 0.1529 0.0452 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3413(3) 0.3152(4) 0.17240(14) 0.0302(6) Uani 1 1 d . . . . .
H7 H 0.2724 0.3435 0.1891 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5091(2) 0.9956(4) 0.34523(13) 0.0275(5) Uani 1 1 d . . . . .
C9 C 0.5347(3) 0.8822(4) 0.25244(13) 0.0291(6) Uani 1 1 d . . . . .
C10 C 0.5006(3) 0.8167(4) 0.18365(14) 0.0282(5) Uani 1 1 d . . . . .
C11 C 0.5903(3) 0.7796(5) 0.14725(17) 0.0389(7) Uani 1 1 d . . . . .
H11 H 0.6711 0.7972 0.1677 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5648(3) 0.7198(4) 0.08423(15) 0.0324(6) Uani 1 1 d . . . . .
H12 H 0.6264 0.6940 0.0612 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4500(3) 0.6980(5) 0.05533(16) 0.0409(7) Uani 1 1 d . . . . .
H13 H 0.4323 0.6563 0.0113 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3802(3) 0.7944(4) 0.15276(15) 0.0341(6) Uani 1 1 d . . . . .
H14 H 0.3181 0.8194 0.1755 0.041 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 O3 2.495(2) . ?
Pb1 N3 2.641(3) 2 ?
Pb1 N1 2.675(2) . ?
Pb1 S2 2.9652(8) . ?
Pb1 S1 3.0157(9) 3_666 ?
S1 C1 1.706(3) . ?
S1 Pb1 3.0157(9) 3_666 ?
S2 C8 1.710(3) . ?
O1 C2 1.363(3) . ?
O1 C1 1.378(3) . ?
O2 C9 1.355(3) . ?
O2 C8 1.371(3) . ?
O3 H3A 0.8152 . ?
O3 H3B 0.8555 . ?
N1 C1 1.303(4) . ?
N1 N2 1.398(3) . ?
N2 C2 1.289(4) . ?
N3 C7 1.332(4) . ?
N3 C6 1.345(4) . ?
N3 Pb1 2.641(3) 2_545 ?
N4 C8 1.297(4) . ?
N4 N5 1.407(3) . ?
N5 C9 1.281(4) . ?
N6 C13 1.378(5) . ?
N6 C14 1.390(5) . ?
C2 C3 1.458(4) . ?
C3 C4 1.389(4) . ?
C3 C7 1.392(4) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C10 1.457(4) . ?
C10 C14 1.384(4) . ?
C10 C11 1.393(4) . ?
C11 C12 1.331(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.317(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?

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
O3 Pb1 N3 73.64(7) . 2 ?
O3 Pb1 N1 150.55(7) . . ?
N3 Pb1 N1 76.95(8) 2 . ?
O3 Pb1 S2 87.89(5) . . ?
N3 Pb1 S2 86.49(6) 2 . ?
N1 Pb1 S2 88.89(6) . . ?
O3 Pb1 S1 89.31(6) . 3_666 ?
N3 Pb1 S1 96.71(6) 2 3_666 ?
N1 Pb1 S1 95.58(6) . 3_666 ?
S2 Pb1 S1 174.99(2) . 3_666 ?
C1 S1 Pb1 98.11(10) . 3_666 ?
C8 S2 Pb1 98.61(10) . . ?
C2 O1 C1 103.2(2) . . ?
C9 O2 C8 103.3(2) . . ?
Pb1 O3 H3A 110.6 . . ?
Pb1 O3 H3B 109.2 . . ?
H3A O3 H3B 107.5 . . ?
C1 N1 N2 108.0(2) . . ?
C1 N1 Pb1 108.77(18) . . ?
N2 N1 Pb1 143.17(19) . . ?
C2 N2 N1 105.6(2) . . ?
C7 N3 C6 117.9(3) . . ?
C7 N3 Pb1 120.5(2) . 2_545 ?
C6 N3 Pb1 120.4(2) . 2_545 ?
C8 N4 N5 107.3(2) . . ?
C9 N5 N4 105.7(2) . . ?
C13 N6 C14 118.6(3) . . ?
N1 C1 O1 110.2(2) . . ?
N1 C1 S1 127.5(2) . . ?
O1 C1 S1 122.3(2) . . ?
N2 C2 O1 112.9(2) . . ?
N2 C2 C3 127.7(3) . . ?
O1 C2 C3 119.4(2) . . ?
C4 C3 C7 118.5(3) . . ?
C4 C3 C2 121.8(3) . . ?
C7 C3 C2 119.7(2) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N3 C6 C5 122.9(3) . . ?
N3 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
N3 C7 C3 123.1(3) . . ?
N3 C7 H7 118.5 . . ?
C3 C7 H7 118.5 . . ?
N4 C8 O2 110.7(2) . . ?
N4 C8 S2 129.5(2) . . ?
O2 C8 S2 119.8(2) . . ?
N5 C9 O2 113.0(2) . . ?
N5 C9 C10 128.3(3) . . ?
O2 C9 C10 118.6(2) . . ?
C14 C10 C11 118.9(3) . . ?
C14 C10 C9 121.4(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 122.4(3) . . ?
C12 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 N6 123.7(3) . . ?
C12 C13 H13 118.2 . . ?
N6 C13 H13 118.2 . . ?
C10 C14 N6 118.1(3) . . ?
C10 C14 H14 120.9 . . ?
N6 C14 H14 120.9 . . ?

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
C1 N1 N2 C2 0.3(4) . . . . ?
Pb1 N1 N2 C2 177.4(3) . . . . ?
C8 N4 N5 C9 -0.6(4) . . . . ?
N2 N1 C1 O1 0.4(3) . . . . ?
Pb1 N1 C1 O1 -177.81(18) . . . . ?
N2 N1 C1 S1 178.7(2) . . . . ?
Pb1 N1 C1 S1 0.5(3) . . . . ?
C2 O1 C1 N1 -0.8(3) . . . . ?
C2 O1 C1 S1 -179.2(2) . . . . ?
Pb1 S1 C1 N1 88.1(3) 3_666 . . . ?
Pb1 S1 C1 O1 -93.8(2) 3_666 . . . ?
N1 N2 C2 O1 -0.8(4) . . . . ?
N1 N2 C2 C3 -178.9(3) . . . . ?
C1 O1 C2 N2 1.0(3) . . . . ?
C1 O1 C2 C3 179.2(2) . . . . ?
N2 C2 C3 C4 165.4(3) . . . . ?
O1 C2 C3 C4 -12.6(4) . . . . ?
N2 C2 C3 C7 -13.1(5) . . . . ?
O1 C2 C3 C7 169.0(3) . . . . ?
C7 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 -178.6(3) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C7 N3 C6 C5 -0.2(5) . . . . ?
Pb1 N3 C6 C5 167.5(2) 2_545 . . . ?
C4 C5 C6 N3 -0.7(5) . . . . ?
C6 N3 C7 C3 1.0(4) . . . . ?
Pb1 N3 C7 C3 -166.7(2) 2_545 . . . ?
C4 C3 C7 N3 -0.8(5) . . . . ?
C2 C3 C7 N3 177.7(3) . . . . ?
N5 N4 C8 O2 0.5(4) . . . . ?
N5 N4 C8 S2 -179.5(2) . . . . ?
C9 O2 C8 N4 -0.2(3) . . . . ?
C9 O2 C8 S2 179.8(2) . . . . ?
Pb1 S2 C8 N4 -90.1(3) . . . . ?
Pb1 S2 C8 O2 90.0(2) . . . . ?
N4 N5 C9 O2 0.5(4) . . . . ?
N4 N5 C9 C10 178.9(3) . . . . ?
C8 O2 C9 N5 -0.2(3) . . . . ?
C8 O2 C9 C10 -178.8(3) . . . . ?
N5 C9 C10 C14 173.7(3) . . . . ?
O2 C9 C10 C14 -8.0(4) . . . . ?
N5 C9 C10 C11 -7.9(5) . . . . ?
O2 C9 C10 C11 170.4(3) . . . . ?
C14 C10 C11 C12 -1.5(5) . . . . ?
C9 C10 C11 C12 -179.9(3) . . . . ?
C10 C11 C12 C13 1.1(5) . . . . ?
C11 C12 C13 N6 -0.1(6) . . . . ?
C14 N6 C13 C12 -0.6(6) . . . . ?
C11 C10 C14 N6 0.8(5) . . . . ?
C9 C10 C14 N6 179.2(3) . . . . ?
C13 N6 C14 C10 0.2(5) . . . . ?

_refine_diff_density_max         0.834
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.134



_exptl_crystal_preparation       Luminescent
