# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_MOF1
_database_code_depnum_ccdc_archive 'CCDC 1918936'
loop_
_audit_author_name
_audit_author_address
'C. M. Nagaraja'
;IIT Ropar
India
;
_audit_update_record             
;
2019-05-27 deposited with the CCDC.	2019-09-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 N5 O8 S2 Zn2'
_chemical_formula_sum            'C14 H8 N5 O8 S2 Zn2'
_chemical_formula_weight         569.11

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   18.054(4)
_cell_length_b                   20.290(4)
_cell_length_c                   12.812(3)
_cell_angle_alpha                90
_cell_angle_beta                 128.191(5)
_cell_angle_gamma                90
_cell_volume                     3688.6(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3940
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.8

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2613
_exptl_crystal_size_mid          0.2214
_exptl_crystal_size_min          0.1843
_exptl_absorpt_coefficient_mu    1.443
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6253
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18973
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.270
_diffrn_reflns_theta_max         26.768
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3940
_reflns_number_gt                2812
_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       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep, Platon, mercury'
_computing_publication_material  ?
_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)+(0.1741P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3940
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0785
_refine_ls_wR_factor_ref         0.2646
_refine_ls_wR_factor_gt          0.2411
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.000
_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
Zn1 Zn 0.5000 0.90967(3) 0.0000 0.0410(3) Uani 1 2 d S T P . .
Zn2 Zn 0.89715(4) 1.0000 0.37916(7) 0.0380(3) Uani 1 2 d S T P . .
S2 S 0.54641(10) 0.68823(9) -0.20125(16) 0.0755(6) Uani 1 1 d . . . . .
N2 N 0.7601(3) 1.0000 0.2257(5) 0.0371(12) Uani 1 2 d S T P . .
O3 O 0.9473(2) 0.9285(2) 0.3284(4) 0.0699(13) Uani 1 1 d . . . . .
O1 O 0.4686(3) 0.8531(2) -0.1456(4) 0.0720(13) Uani 1 1 d . . . . .
N1 N 0.6130(2) 0.96556(17) 0.0841(4) 0.0391(9) Uani 1 1 d . . . . .
O4 O 0.9030(3) 0.9291(2) 0.4959(4) 0.0724(13) Uani 1 1 d . . . . .
N3 N 0.7326(3) 0.8846(2) 0.1965(5) 0.0799(19) Uani 1 1 d . . . . .
H3A H 0.6925 0.8529 0.1574 0.096 Uiso 1 1 calc R U . . .
H3B H 0.7918 0.8760 0.2529 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4569(3) 0.6551(3) -0.3488(6) 0.0593(15) Uani 1 1 d . . . . .
O2 O 0.6002(3) 0.7961(3) -0.0146(5) 0.114(2) Uani 1 1 d . . . . .
C2 C 0.4788(4) 0.7534(3) -0.2232(6) 0.0652(16) Uani 1 1 d . . . . .
C6 C 0.9721(4) 0.9067(2) 0.6043(5) 0.0511(13) Uani 1 1 d . . . . .
C1 C 0.5197(4) 0.8042(3) -0.1173(7) 0.0721(19) Uani 1 1 d . . . . .
C7 C 0.7026(3) 0.9480(2) 0.1693(4) 0.0443(12) Uani 1 1 d . . . . .
C3 C 0.3931(4) 0.7492(4) -0.3374(7) 0.097(3) Uani 1 1 d . . . . .
H3 H 0.3465 0.7806 -0.3667 0.117 Uiso 1 1 calc R U . . .
C4 C 0.3797(4) 0.6934(4) -0.4087(7) 0.092(3) Uani 1 1 d . . . . .
H4 H 0.3228 0.6831 -0.4905 0.111 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
Zn1 O1 1.952(4) 2_655 ?
Zn1 O1 1.952(4) . ?
Zn1 N1 1.972(3) . ?
Zn1 N1 1.972(3) 2_655 ?
Zn2 N2 1.993(4) . ?
Zn2 O3 2.019(4) . ?
Zn2 O3 2.019(4) 6_575 ?
Zn2 O4 2.030(4) 6_575 ?
Zn2 O4 2.030(4) . ?
Zn2 Zn2 3.0266(13) 5_776 ?
S2 C5 1.690(5) . ?
S2 C2 1.701(6) . ?
N2 C7 1.337(5) . ?
N2 C7 1.337(5) 6_575 ?
O3 C6 1.227(6) 2_756 ?
O1 C1 1.247(7) . ?
N1 C7 1.323(5) . ?
N1 N1 1.398(7) 6_575 ?
O4 C6 1.245(6) . ?
N3 C7 1.356(6) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C5 C4 1.345(8) . ?
C5 C6 1.489(7) 8_464 ?
O2 C1 1.227(8) . ?
C2 C3 1.320(8) . ?
C2 C1 1.487(8) . ?
C6 O3 1.227(6) 2_756 ?
C6 C5 1.489(7) 8_566 ?
C3 C4 1.380(9) . ?
C3 H3 0.9300 . ?
C4 H4 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
O1 Zn1 O1 108.0(3) 2_655 . ?
O1 Zn1 N1 103.00(16) 2_655 . ?
O1 Zn1 N1 116.79(18) . . ?
O1 Zn1 N1 116.80(18) 2_655 2_655 ?
O1 Zn1 N1 103.00(16) . 2_655 ?
N1 Zn1 N1 109.8(2) . 2_655 ?
N2 Zn2 O3 102.28(15) . . ?
N2 Zn2 O3 102.28(15) . 6_575 ?
O3 Zn2 O3 91.9(3) . 6_575 ?
N2 Zn2 O4 101.18(16) . 6_575 ?
O3 Zn2 O4 156.51(15) . 6_575 ?
O3 Zn2 O4 84.2(2) 6_575 6_575 ?
N2 Zn2 O4 101.18(16) . . ?
O3 Zn2 O4 84.2(2) . . ?
O3 Zn2 O4 156.51(15) 6_575 . ?
O4 Zn2 O4 90.3(3) 6_575 . ?
N2 Zn2 Zn2 177.30(17) . 5_776 ?
O3 Zn2 Zn2 79.55(10) . 5_776 ?
O3 Zn2 Zn2 79.55(10) 6_575 5_776 ?
O4 Zn2 Zn2 76.96(11) 6_575 5_776 ?
O4 Zn2 Zn2 76.96(11) . 5_776 ?
C5 S2 C2 91.8(3) . . ?
C7 N2 C7 104.3(5) . 6_575 ?
C7 N2 Zn2 127.5(2) . . ?
C7 N2 Zn2 127.5(2) 6_575 . ?
C6 O3 Zn2 127.3(3) 2_756 . ?
C1 O1 Zn1 117.7(4) . . ?
C7 N1 N1 105.6(2) . 6_575 ?
C7 N1 Zn1 128.3(3) . . ?
N1 N1 Zn1 125.10(10) 6_575 . ?
C6 O4 Zn2 129.8(4) . . ?
C7 N3 H3A 120.0 . . ?
C7 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C4 C5 C6 129.8(5) . 8_464 ?
C4 C5 S2 110.3(4) . . ?
C6 C5 S2 119.9(4) 8_464 . ?
C3 C2 C1 129.5(6) . . ?
C3 C2 S2 111.3(5) . . ?
C1 C2 S2 119.2(4) . . ?
O3 C6 O4 126.0(5) 2_756 . ?
O3 C6 C5 117.0(5) 2_756 8_566 ?
O4 C6 C5 116.8(5) . 8_566 ?
O2 C1 O1 126.2(5) . . ?
O2 C1 C2 118.5(5) . . ?
O1 C1 C2 115.2(5) . . ?
N1 C7 N2 112.2(4) . . ?
N1 C7 N3 123.9(4) . . ?
N2 C7 N3 123.8(4) . . ?
C2 C3 C4 113.1(6) . . ?
C2 C3 H3 123.4 . . ?
C4 C3 H3 123.4 . . ?
C5 C4 C3 113.5(6) . . ?
C5 C4 H4 123.2 . . ?
C3 C4 H4 123.2 . . ?

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
C2 S2 C5 C4 -0.5(6) . . . . ?
C2 S2 C5 C6 177.6(6) . . . 8_464 ?
C5 S2 C2 C3 -0.1(7) . . . . ?
C5 S2 C2 C1 178.5(6) . . . . ?
Zn2 O4 C6 O3 8.2(10) . . . 2_756 ?
Zn2 O4 C6 C5 -166.9(4) . . . 8_566 ?
Zn1 O1 C1 O2 -19.8(11) . . . . ?
Zn1 O1 C1 C2 163.7(5) . . . . ?
C3 C2 C1 O2 175.6(9) . . . . ?
S2 C2 C1 O2 -2.7(10) . . . . ?
C3 C2 C1 O1 -7.6(13) . . . . ?
S2 C2 C1 O1 174.1(5) . . . . ?
N1 N1 C7 N2 1.0(5) 6_575 . . . ?
Zn1 N1 C7 N2 -167.8(4) . . . . ?
N1 N1 C7 N3 -179.1(5) 6_575 . . . ?
Zn1 N1 C7 N3 12.0(8) . . . . ?
C7 N2 C7 N1 -1.6(8) 6_575 . . . ?
Zn2 N2 C7 N1 169.6(4) . . . . ?
C7 N2 C7 N3 178.5(4) 6_575 . . . ?
Zn2 N2 C7 N3 -10.3(9) . . . . ?
C1 C2 C3 C4 -177.8(8) . . . . ?
S2 C2 C3 C4 0.6(11) . . . . ?
C6 C5 C4 C3 -176.9(8) 8_464 . . . ?
S2 C5 C4 C3 0.9(10) . . . . ?
C2 C3 C4 C5 -1.0(13) . . . . ?

_refine_diff_density_max         3.650
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.140



