# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2024

####################################################################### 
# 
# 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_hgnscn_0ma_a
_audit_block_doi                 10.5517/ccdc.csd.cc2f4frs
_database_code_depnum_ccdc_archive 'CCDC 2238595'
loop_
_audit_author_name
_audit_author_address
'Pallavi Ghalsasi'
;Navrachana University
India
;
_audit_update_record             
;
2023-01-29 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C12 Hg4 K4 N12 S4)'
_chemical_formula_sum            'C6 Hg2 K2 N6 S2'
_chemical_formula_weight         699.62
_chemical_melting_point          ?
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'-x, y, -z+1/2'
'-x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, -y, z-1/2'
'x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z-1/2'
'x+1/2, y+1/2, -z-1/2'

_cell_length_a                   4.2576(3)
_cell_length_b                   19.0419(12)
_cell_length_c                   9.1464(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     741.52(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      38.68
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.222
_shelx_estimated_absorpt_T_min   0.062
_exptl_absorpt_coefficient_mu    21.510
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.4056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1263 before and 0.0931 after correction. The Ratio of minimum to maximum transmission is 0.5418. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39093
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.663
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1104
_reflns_number_total             1594
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.042
_refine_diff_density_min         -4.075
_refine_diff_density_rms         0.612
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         1594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+0.7555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.1187
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hg1 Hg 1.000000 0.500000 0.500000 0.03140(9) Uani 1 4 d S T P . .
S1 S 0.000000 0.01845(9) 0.250000 0.0281(2) Uani 1 4 d S T P . .
N1 N 1.000000 0.6642(2) 0.5645(6) 0.0549(12) Uani 1 2 d S T P . .
N2 N 0.000000 0.1661(3) 0.250000 0.0454(13) Uani 1 4 d S T P . .
C1 C 1.000000 0.6056(2) 0.5414(6) 0.0331(7) Uani 1 2 d S T P . .
C2 C 0.000000 0.1048(3) 0.250000 0.0300(9) Uani 1 4 d S T P . .
K1 K 0.000000 0.23852(8) 0.750000 0.0492(4) Uani 1 4 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Hg1 0.03899(15) 0.02070(12) 0.03453(14) -0.00215(5) 0.000 0.000
S1 0.0301(5) 0.0214(5) 0.0327(6) 0.000 0.000 0.000
N1 0.075(3) 0.0295(19) 0.060(3) -0.0160(19) 0.000 0.000
N2 0.050(3) 0.025(2) 0.062(4) 0.000 0.000 0.000
C1 0.043(2) 0.0282(18) 0.0282(16) -0.0060(15) 0.000 0.000
C2 0.0271(19) 0.028(2) 0.035(3) 0.000 0.000 0.000
K1 0.0323(6) 0.0315(6) 0.0838(13) 0.000 0.000 0.000

_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
Hg1 C1 2.046(4) . ?
Hg1 C1 2.046(4) 9_766 ?
S1 C2 1.644(5) . ?
N1 C1 1.136(5) . ?
N1 K1 3.421(6) 9_666 ?
N1 K1 3.068(3) 5_655 ?
N1 K1 3.068(3) 5 ?
N2 C2 1.168(7) . ?
N2 K1 2.798(3) 13_556 ?
N2 K1 2.798(3) 13_456 ?
K1 K1 4.2576(3) 1_655 ?
K1 K1 4.2576(3) 1_455 ?

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
C1 Hg1 C1 180.0 . 9_766 ?
C1 N1 K1 112.1(4) . 9_666 ?
C1 N1 K1 123.8(3) . 5_655 ?
C1 N1 K1 123.8(3) . 5 ?
K1 N1 K1 102.43(11) 5 9_666 ?
K1 N1 K1 87.87(12) 5_655 5 ?
K1 N1 K1 102.43(11) 5_655 9_666 ?
C2 N2 K1 130.47(8) . 13_556 ?
C2 N2 K1 130.47(8) . 13_456 ?
K1 N2 K1 99.06(17) 13_556 13_456 ?
N1 C1 Hg1 180.0(5) . . ?
N2 C2 S1 180.0 . . ?
N1 K1 N1 77.57(11) 5_445 9_666 ?
N1 K1 N1 135.62(7) 5_445 11_466 ?
N1 K1 N1 77.57(11) 7_646 11_466 ?
N1 K1 N1 67.1(2) 5_345 7_546 ?
N1 K1 N1 135.62(7) 7_646 9_666 ?
N1 K1 N1 87.87(12) 7_646 7_546 ?
N1 K1 N1 77.57(11) 7_546 11_466 ?
N1 K1 N1 87.87(12) 5_345 5_445 ?
N1 K1 N1 77.57(11) 5_345 9_666 ?
N1 K1 N1 125.07(17) 7_546 5_445 ?
N1 K1 N1 135.62(7) 7_546 9_666 ?
N1 K1 N1 135.62(7) 5_345 11_466 ?
N1 K1 N1 114.44(14) 11_466 9_666 ?
N1 K1 N1 125.07(17) 5_345 7_646 ?
N1 K1 N1 67.1(2) 7_646 5_445 ?
N1 K1 K1 90.0 9_666 1_455 ?
N1 K1 K1 46.06(6) 7_546 1_455 ?
N1 K1 K1 46.06(6) 5_345 1_455 ?
N1 K1 K1 46.06(6) 7_646 1_655 ?
N1 K1 K1 90.0 11_466 1_455 ?
N1 K1 K1 133.94(6) 7_546 1_655 ?
N1 K1 K1 133.94(6) 7_646 1_455 ?
N1 K1 K1 46.06(6) 5_445 1_655 ?
N1 K1 K1 133.94(6) 5_445 1_455 ?
N1 K1 K1 90.000(1) 11_466 1_655 ?
N1 K1 K1 90.000(1) 9_666 1_655 ?
N1 K1 K1 133.94(6) 5_345 1_655 ?
N2 K1 N1 76.79(9) 13_456 7_546 ?
N2 K1 N1 145.81(11) 13_556 7_546 ?
N2 K1 N1 145.81(11) 13_456 5_445 ?
N2 K1 N1 76.79(9) 13_456 5_345 ?
N2 K1 N1 69.43(5) 13_556 11_466 ?
N2 K1 N1 76.79(9) 13_556 7_646 ?
N2 K1 N1 145.81(11) 13_456 7_646 ?
N2 K1 N1 69.43(5) 13_556 9_666 ?
N2 K1 N1 145.81(11) 13_556 5_345 ?
N2 K1 N1 69.43(5) 13_456 9_666 ?
N2 K1 N1 76.79(9) 13_556 5_445 ?
N2 K1 N1 69.43(5) 13_456 11_466 ?
N2 K1 N2 99.06(17) 13_556 13_456 ?
N2 K1 K1 40.47(8) 13_556 1_655 ?
N2 K1 K1 40.47(8) 13_456 1_455 ?
N2 K1 K1 139.53(8) 13_456 1_655 ?
N2 K1 K1 139.53(8) 13_556 1_455 ?
K1 K1 K1 180.0 1_655 1_455 ?

_shelx_res_file                  
;
TITL HGNSCN_0ma_a.res in Cmcm
    hgnscn_0ma_a.res
    created by SHELXL-2018/3 at 18:25:54 on 09-Jun-2022
CELL 0.71073 4.2576 19.0419 9.1464 90 90 90
ZERR 2 0.0003 0.0012 0.0007 0 0 0
LATT 7
SYMM +X,-Y,-Z
SYMM -X,+Y,0.5-Z
SYMM -X,-Y,0.5+Z
SFAC C Hg K N S
UNIT 12 4 4 12 4

L.S. 50
PLAN  -10 0 0
SIZE 0.1 0.14 0.29
TEMP 24.85
HTAB
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\HGNSCN_0ma_a.hkl">
REM </olex2.extras>

WGHT    0.058400    0.755500
FVAR       0.29178
HG1   2    1.000000    0.500000    0.500000    10.25000    0.03899    0.02070 =
         0.03453   -0.00215    0.00000    0.00000
S1    5    0.000000    0.018450    0.250000    10.25000    0.03011    0.02141 =
         0.03265    0.00000    0.00000    0.00000
N1    4    1.000000    0.664203    0.564504    10.50000    0.07473    0.02952 =
         0.06035   -0.01601    0.00000    0.00000
N2    4    0.000000    0.166095    0.250000    10.25000    0.04959    0.02491 =
         0.06168    0.00000    0.00000    0.00000
C1    1    1.000000    0.605593    0.541441    10.50000    0.04297    0.02823 =
         0.02820   -0.00597    0.00000    0.00000
C2    1    0.000000    0.104775    0.250000    10.25000    0.02707    0.02806 =
         0.03502    0.00000    0.00000    0.00000
K1    3    0.000000    0.238519    0.750000    10.25000    0.03234    0.03153 =
         0.08379    0.00000    0.00000    0.00000
HKLF 4




REM  HGNSCN_0ma_a.res in Cmcm
REM wR2 = 0.1187, GooF = S = 1.216, Restrained GooF = 1.216 for all data
REM R1 = 0.0313 for 1104 Fo > 4sig(Fo) and 0.0581 for all 1594 data
REM 33 parameters refined using 0 restraints

END

WGHT      0.0584      0.7555

REM No hydrogen bonds found for HTAB generation

REM Highest difference peak  1.042,  deepest hole -4.075,  1-sigma level  0.612
Q1    1   0.7710  0.7302  0.7500  10.50000  0.05    1.04
Q2    1   0.7374  0.7493  0.6892  11.00000  0.05    1.03
Q3    1   0.7869  0.7994  0.6266  11.00000  0.05    1.00
Q4    1   0.7414  0.7109  0.6129  11.00000  0.05    0.99
Q5    1   0.7588  0.7221  0.6907  11.00000  0.05    0.99
Q6    1   0.7220  0.7232  0.5506  11.00000  0.05    0.98
Q7    1   0.7500  0.7500  0.5000  10.50000  0.05    0.98
Q8    1   0.7501  0.7890  0.4965  11.00000  0.05    0.97
Q9    1   0.7189  0.6899  0.5500  11.00000  0.05    0.96
Q10   1   0.7887  0.8119  0.5411  11.00000  0.05    0.94
;
_shelx_res_checksum              82272
_olex2_submission_special_instructions 'No special instructions were received'
