# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_Cd-MOF
_database_code_depnum_ccdc_archive 'CCDC 2106615'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2021-08-31 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '0.13(C80 H32 Cd12 Cl4 N40 O32 S8)'
_chemical_formula_sum            'C10 H4 Cd1.5 Cl0.5 N5 O4 S'
_chemical_formula_weight         476.58
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 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      tetragonal
_space_group_IT_number           131
_space_group_name_H-M_alt        'P 42/m m c'
_space_group_name_Hall           '-P 4c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z+1/2
3 y,-x,z+1/2
4 x,-y,-z
5 -x,y,-z
6 -x,-y,z
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 y,-x,-z-1/2
11 -y,x,-z-1/2
12 -x,y,z
13 x,-y,z
14 x,y,-z
15 -y,-x,z-1/2
16 y,x,z-1/2

_symmetry_Int_Tables_number      131
_cell_length_a                   17.3681(17)
_cell_length_b                   17.3681(17)
_cell_length_c                   18.6120(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5614.3(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    57816
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.59
_exptl_absorpt_coefficient_mu    1.281
_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.1276
_exptl_crystal_F_000             1812.6012
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57816
_diffrn_reflns_theta_full        28.4510
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         2.59
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.9838
_diffrn_measured_fraction_theta_max 0.9838
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                1248
_reflns_number_total             3824
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         5.4961
_refine_diff_density_min         -1.9281
_refine_diff_density_rms         0.2317
_refine_ls_d_res_high            0.7459
_refine_ls_d_res_low             7.8696
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   0.8910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     111
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2396
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      0.8910
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2690
_refine_ls_wR_factor_ref         0.3506
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: H00a(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00D(H00D)
;
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
Cd01 Cd 0.79504(4) 0.20496(4) 0.75 0.1276(7) Uani 1.000000 2 S T P
Cd02 Cd 0.89752(10) 0.0 0.5 0.1383(9) Uani 1.000000 4 S T P
Cl00 Cl 0.75238(18) 0.0 0.5 0.1279(19) Uani 1.000000 4 S T P
S004 S 0.5 0.1971(2) 0.7520(3) 0.1280(16) Uani 1.000000 2 S T P
O005 O 0.7039(4) 0.1424(5) 0.6769(5) 0.153(3) Uani 1.000000 1 . . .
N006 N 0.8917(4) 0.1728(6) 0.6780(7) 0.136(4) Uani 1.000000 1 . . .
O007 O 0.6674(5) 0.2073(5) 0.7740(7) 0.159(3) Uani 1.000000 1 . . .
N009 N 1.0 0.2339(11) 0.7563(9) 0.159(6) Uani 1.000000 2 S T P
N00A N 0.9330(5) 0.0911(5) 0.5784(6) 0.121(3) Uani 1.000000 1 . . .
C008 C 0.6492(8) 0.1667(9) 0.7177(12) 0.167(6) Uani 1.000000 1 . . .
C00C C 1.0 0.1114(9) 0.6118(8) 0.119(5) Uani 1.000000 2 S T P
C00E C 0.5370(6) 0.1089(8) 0.6516(10) 0.164(5) Uani 1.000000 1 . . .
H00E H 0.5655(6) 0.0773(8) 0.6196(10) 0.197(6) Uiso 1.000000 1 R . .
C00F C 1.0 0.1794(10) 0.6823(12) 0.235(16) Uani 1.000000 2 S T P
C00D C 0.8768(9) 0.1242(10) 0.6213(11) 0.174(6) Uani 1.000000 1 . . .
H00D H 0.8246(9) 0.1126(10) 0.6109(11) 0.209(7) Uiso 1.000000 1 R . .
C00B C 0.5715(5) 0.1546(6) 0.6979(8) 0.135(4) Uani 1.000000 1 . . .


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
Cd01 O005 2.353(8) 8_666 ?
Cd01 O005 2.353(8) . ?
Cd01 N006 2.219(10) . ?
Cd01 N006 2.219(10) 8_666 ?
Cd01 O007 2.262(8) 8_666 ?
Cd01 O007 2.262(8) . ?
Cd01 C008 2.686(13) . ?
Cd01 C008 2.686(13) 8_666 ?
Cd02 Cl00 2.521(4) . ?
Cd02 N00A 2.239(10) 4_556 ?
Cd02 N00A 2.239(10) . ?
Cd02 N00A 2.239(10) 14_556 ?
Cd02 N00A 2.239(10) 13 ?
S004 C00B 1.761(12) 12_655 ?
S004 C00B 1.761(12) . ?
O005 C008 1.286(17) . ?
N006 C00F 1.886(8) . ?
N006 C00D 1.376(19) . ?
O007 C008 1.302(18) . ?
N009 C00F 1.67(3) . ?
N00A C00C 1.366(12) . ?
N00A C00D 1.386(17) . ?
C008 C00B 1.415(16) . ?
C00C C00F 1.77(3) . ?
C00E C00E 1.28(2) 12_655 ?
C00E C00B 1.316(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
O005 Cd01 O005 162.8(4) 8_666 . ?
N006 Cd01 O005 99.7(4) . 8_666 ?
N006 Cd01 O005 99.7(4) 8_666 . ?
N006 Cd01 O005 92.5(4) . . ?
N006 Cd01 O005 92.5(4) 8_666 8_666 ?
N006 Cd01 N006 89.1(5) 8_666 . ?
O007 Cd01 O005 57.5(3) 8_666 8_666 ?
O007 Cd01 O005 109.1(4) . 8_666 ?
O007 Cd01 O005 109.1(4) 8_666 . ?
O007 Cd01 O005 57.5(3) . . ?
O007 Cd01 N006 98.1(4) 8_666 . ?
O007 Cd01 N006 98.1(4) . 8_666 ?
O007 Cd01 N006 149.9(4) 8_666 8_666 ?
O007 Cd01 N006 149.9(4) . . ?
O007 Cd01 O007 90.2(5) . 8_666 ?
C008 Cd01 O005 137.0(5) . 8_666 ?
C008 Cd01 O005 28.6(4) 8_666 8_666 ?
C008 Cd01 O005 137.0(5) 8_666 . ?
C008 Cd01 O005 28.6(4) . . ?
C008 Cd01 N006 121.1(5) . . ?
C008 Cd01 N006 121.1(5) 8_666 8_666 ?
C008 Cd01 N006 100.7(5) 8_666 . ?
C008 Cd01 N006 100.7(5) . 8_666 ?
C008 Cd01 O007 28.9(4) . . ?
C008 Cd01 O007 100.4(4) 8_666 . ?
C008 Cd01 O007 100.4(4) . 8_666 ?
C008 Cd01 O007 28.9(4) 8_666 8_666 ?
C008 Cd01 C008 121.1(6) 8_666 . ?
N00A Cd02 Cl00 106.0(2) 13 . ?
N00A Cd02 Cl00 106.0(2) . . ?
N00A Cd02 Cl00 106.0(2) 14_556 . ?
N00A Cd02 Cl00 106.0(2) 4_556 . ?
N00A Cd02 N00A 89.9(5) 14_556 4_556 ?
N00A Cd02 N00A 148.0(5) 13 14_556 ?
N00A Cd02 N00A 81.4(5) 13 4_556 ?
N00A Cd02 N00A 148.0(5) 4_556 . ?
N00A Cd02 N00A 89.9(5) 13 . ?
N00A Cd02 N00A 81.4(5) 14_556 . ?
C00B S004 C00B 89.7(8) 12_655 . ?
C008 O005 Cd01 90.2(8) . . ?
C00F N006 Cd01 135.5(11) . . ?
C00D N006 Cd01 118.4(8) . . ?
C00D N006 C00F 104.9(12) . . ?
C008 O007 Cd01 94.0(8) . 8_666 ?
C00C N00A Cd02 135.6(9) . . ?
C00D N00A Cd02 118.4(10) . . ?
C00D N00A C00C 103.3(11) . . ?
O005 C008 Cd01 61.2(6) . . ?
O007 C008 Cd01 57.1(6) . . ?
O007 C008 O005 118.3(12) . . ?
C00B C008 Cd01 173.9(11) . . ?
C00B C008 O005 120.1(16) . . ?
C00B C008 O007 121.4(15) . . ?
N00A C00C N00A 116.9(14) 12_755 . ?
C00F C00C N00A 120.7(7) . 12_755 ?
C00F C00C N00A 120.7(7) . . ?
N006 C00F N006 171.6(17) 12_755 . ?
N009 C00F N006 94.0(9) . . ?
N009 C00F N006 94.0(9) . 12_755 ?
C00C C00F N006 85.9(9) . . ?
C00C C00F N006 85.9(9) . 12_755 ?
C00C C00F N009 172.5(11) . . ?
N00A C00D N006 124.4(14) . . ?
C008 C00B S004 117.5(12) . . ?
C00E C00B S004 107.8(8) . . ?
C00E C00B C008 134.0(13) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
