# Electronic Supplementary Material (ESI) for Green Chemistry.
# 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_mo_BIJON6060521_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2213230'
loop_
_audit_author_name
_audit_author_address
'SUBHANKAR SARKAR'
;Visva Bharati
India
;
_audit_update_record             
;
2022-10-16 deposited with the CCDC.	2023-10-25 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         'C9 H10 N2 O2 S2'
_chemical_formula_sum            'C9 H10 N2 O2 S2'
_chemical_formula_weight         242.31

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.5418(3)
_cell_length_b                   11.3152(4)
_cell_length_c                   12.9845(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.9390(10)
_cell_angle_gamma                90
_cell_volume                     1099.94(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    4381
_cell_measurement_theta_min      2.395
_cell_measurement_theta_max      34.610

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      142(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16894
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.395
_diffrn_reflns_theta_max         34.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4079
_reflns_number_gt                3169
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.1000P)²+0.3923P] 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         4079
_refine_ls_number_parameters     138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0

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
S001 S 0.39255(6) 0.77692(4) 0.39417(3) 0.03323(13) Uani 1 1 d . . . . .
S002 S 0.67435(6) 0.76432(4) 0.58077(3) 0.03574(14) Uani 1 1 d . . . . .
O003 O 0.91307(19) 0.29961(11) 0.31768(10) 0.0393(3) Uani 1 1 d . . . . .
O004 O 1.0225(2) 0.43714(14) 0.22929(11) 0.0459(3) Uani 1 1 d . . . . .
N005 N 0.37768(17) 0.88547(12) 0.57414(10) 0.0286(3) Uani 1 1 d . . . . .
N1 N 0.93802(18) 0.40391(12) 0.29865(10) 0.0302(3) Uani 1 1 d . . . . .
C007 C 0.46560(18) 0.81536(13) 0.51547(10) 0.0246(3) Uani 1 1 d . . . . .
C008 C 0.86573(17) 0.49435(13) 0.36395(11) 0.0251(3) Uani 1 1 d . . . . .
C009 C 0.71816(19) 0.54068(14) 0.51071(11) 0.0278(3) Uani 1 1 d . . . . .
H009 H 0.6598 0.5170 0.5682 0.033 Uiso 1 1 calc R U . . .
C00A C 0.77963(19) 0.45597(13) 0.44610(12) 0.0270(3) Uani 1 1 d . . . . .
H00A H 0.7630 0.3741 0.4580 0.032 Uiso 1 1 calc R U . . .
C00B C 0.8934(2) 0.61238(14) 0.34332(12) 0.0295(3) Uani 1 1 d . . . . .
H00B H 0.9538 0.6354 0.2864 0.035 Uiso 1 1 calc R U . . .
C00C C 0.74223(19) 0.66047(13) 0.49112(12) 0.0281(3) Uani 1 1 d . . . . .
C00D C 0.8305(2) 0.69633(14) 0.40810(12) 0.0304(3) Uani 1 1 d . . . . .
H00D H 0.8477 0.7781 0.3958 0.036 Uiso 1 1 calc R U . . .
C00E C 0.4432(3) 0.91752(17) 0.68146(13) 0.0397(4) Uani 1 1 d . . . . .
H00C H 0.5091 0.8508 0.7156 0.060 Uiso 1 1 calc R U . . .
H00E H 0.3418 0.9371 0.7189 0.060 Uiso 1 1 calc R U . . .
H00F H 0.5226 0.9861 0.6816 0.060 Uiso 1 1 calc R U . . .
C00F C 0.2035(2) 0.93312(17) 0.53362(15) 0.0382(4) Uani 1 1 d . . . . .
H00G H 0.2092 0.9658 0.4642 0.057 Uiso 1 1 calc R U . . .
H00H H 0.1700 0.9957 0.5798 0.057 Uiso 1 1 calc R U . . .
H00I H 0.1141 0.8699 0.5296 0.057 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
S001 C007 1.6625(14) . ?
S002 C00C 1.7725(15) . ?
S002 C007 1.7912(14) . ?
O003 N1 1.2250(19) . ?
O004 N1 1.2235(19) . ?
N005 C007 1.3309(18) . ?
N005 C00F 1.458(2) . ?
N005 C00E 1.467(2) . ?
N1 C008 1.4748(19) . ?
C008 C00B 1.383(2) . ?
C008 C00A 1.3840(19) . ?
C009 C00A 1.390(2) . ?
C009 C00C 1.395(2) . ?
C009 H009 0.9500 . ?
C00A H00A 0.9500 . ?
C00B C00D 1.390(2) . ?
C00B H00B 0.9500 . ?
C00C C00D 1.394(2) . ?
C00D H00D 0.9500 . ?
C00E H00C 0.9800 . ?
C00E H00E 0.9800 . ?
C00E H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00F H00I 0.9800 . ?

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
C00C S002 C007 102.12(7) . . ?
C007 N005 C00F 120.22(13) . . ?
C007 N005 C00E 123.86(13) . . ?
C00F N005 C00E 115.90(13) . . ?
O003 N1 O004 123.42(14) . . ?
O003 N1 C008 118.43(13) . . ?
O004 N1 C008 118.13(13) . . ?
N005 C007 S001 124.56(11) . . ?
N005 C007 S002 113.04(10) . . ?
S001 C007 S002 122.40(8) . . ?
C00B C008 C00A 123.25(14) . . ?
C00B C008 N1 118.93(13) . . ?
C00A C008 N1 117.76(13) . . ?
C00A C009 C00C 119.99(13) . . ?
C00A C009 H009 120.0 . . ?
C00C C009 H009 120.0 . . ?
C008 C00A C009 118.07(13) . . ?
C008 C00A H00A 121.0 . . ?
C009 C00A H00A 121.0 . . ?
C008 C00B C00D 118.18(14) . . ?
C008 C00B H00B 120.9 . . ?
C00D C00B H00B 120.9 . . ?
C009 C00C C00D 120.57(14) . . ?
C009 C00C S002 118.05(11) . . ?
C00D C00C S002 121.18(12) . . ?
C00B C00D C00C 119.93(14) . . ?
C00B C00D H00D 120.0 . . ?
C00C C00D H00D 120.0 . . ?
N005 C00E H00C 109.5 . . ?
N005 C00E H00E 109.5 . . ?
H00C C00E H00E 109.5 . . ?
N005 C00E H00F 109.5 . . ?
H00C C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
N005 C00F H00G 109.5 . . ?
N005 C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
N005 C00F H00I 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?

_refine_diff_density_max         0.366
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.070

