# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_ZnHg2P2S8
_database_code_depnum_ccdc_archive 'CCDC 2443083'
loop_
_audit_author_name
_audit_author_address
'Chunlan Tang'
;University of Electronic Science and Technology of China
China
;
_audit_update_record             
;
2025-04-11 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2025-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Hg2 P2 S8 Zn'
_chemical_formula_sum            'Hg2 P2 S8 Zn'
_chemical_formula_weight         784.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         ZnHgPS
_chemical_oxdiff_usercomment     2/m
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
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+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   16.3443(12)
_cell_length_b                   8.0439(6)
_cell_length_c                   9.1596(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1204.23(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2259
_cell_measurement_temperature    297.82(18)
_cell_measurement_theta_max      26.3540
_cell_measurement_theta_min      2.5040
_shelx_estimated_absorpt_T_max   0.595
_shelx_estimated_absorpt_T_min   0.325
_exptl_absorpt_coefficient_mu    29.010
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2849
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_min         2.492
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.82(18)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00   5.00   0.50    3.00    --    5.62 -19.00-150.00  104
  2  ω    -21.00  28.00   0.50    3.00    --   -4.68 -99.00 -60.00   98
  3  ω    -17.00  20.00   0.50    3.00    --   -4.68  27.00  89.00   74
  4  ω     46.00  71.00   0.50    3.00    --   -4.68  27.00  89.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0010840000
_diffrn_orient_matrix_UB_12      -0.0820800000
_diffrn_orient_matrix_UB_13      -0.0283114000
_diffrn_orient_matrix_UB_21      0.0433124000
_diffrn_orient_matrix_UB_22      -0.0005829000
_diffrn_orient_matrix_UB_23      -0.0036538000
_diffrn_orient_matrix_UB_31      0.0018095000
_diffrn_orient_matrix_UB_32      -0.0324610000
_diffrn_orient_matrix_UB_33      0.0719654000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.764
_reflns_Friedel_fraction_full    0.894
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                1089
_reflns_number_total             1161
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.215
_refine_ls_abs_structure_details 
;
 Flack x determined using 449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_extinction_coef       0.00185(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0657
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{Hg1, Zn1}
2. Uiso/Uaniso restraints and constraints
Uanis(Hg1) = Uanis(Zn1)
3. Others
 Fixed Sof: Hg1(0.5) Zn1(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_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
Hg2 Hg 0.500000 0.000000 0.29848(11) 0.0299(2) Uani 1 2 d S T P . .
Hg1 Hg 0.75425(5) 0.51023(6) 0.70034(6) 0.0237(2) Uani 0.5 1 d . . P A 1
P1 P 0.63038(13) 0.2677(3) 0.4670(3) 0.0129(5) Uani 1 1 d . . . . .
S1 S 0.6258(2) 0.4908(3) 0.5747(3) 0.0198(6) Uani 1 1 d . . . . .
S2 S 0.61668(16) 0.0595(3) 0.5888(3) 0.0224(6) Uani 1 1 d . . . . .
S3 S 0.74313(14) 0.2643(3) 0.3632(3) 0.0179(6) Uani 1 1 d . . . . .
S4 S 0.53234(16) 0.2863(3) 0.3295(3) 0.0205(5) Uani 1 1 d . . . . .
Zn1 Zn 0.75425(5) 0.51023(6) 0.70034(6) 0.0237(2) Uani 0.5 1 d . . P A 2


_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
Hg2 S1 2.904(3) 6_654 ?
Hg2 S1 2.904(3) 5_544 ?
Hg2 S4 2.380(3) . ?
Hg2 S4 2.380(3) 2_655 ?
Hg1 S1 2.400(3) . ?
Hg1 S2 2.377(3) 4_655 ?
Hg1 S3 2.536(3) 5 ?
Hg1 S3 2.478(3) 8_645 ?
P1 S1 2.049(4) . ?
P1 S2 2.026(3) . ?
P1 S3 2.074(3) . ?
P1 S4 2.043(3) . ?
S1 Zn1 2.400(3) . ?

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
S1 Hg2 S1 90.20(12) 6_654 5_544 ?
S4 Hg2 S1 87.22(9) . 5_544 ?
S4 Hg2 S1 87.22(9) 2_655 6_654 ?
S4 Hg2 S1 102.53(8) . 6_654 ?
S4 Hg2 S1 102.53(8) 2_655 5_544 ?
S4 Hg2 S4 166.30(15) . 2_655 ?
S1 Hg1 S3 105.76(9) . 5 ?
S1 Hg1 S3 104.59(9) . 8_645 ?
S2 Hg1 S1 125.54(10) 4_655 . ?
S2 Hg1 S3 112.11(9) 4_655 8_645 ?
S2 Hg1 S3 100.49(9) 4_655 5 ?
S3 Hg1 S3 106.90(11) 8_645 5 ?
S1 P1 S3 105.38(15) . . ?
S2 P1 S1 117.07(15) . . ?
S2 P1 S3 109.85(14) . . ?
S2 P1 S4 108.26(15) . . ?
S4 P1 S1 101.77(15) . . ?
S4 P1 S3 114.53(15) . . ?
Hg1 S1 Hg2 106.22(11) . 5 ?
P1 S1 Hg2 112.83(14) . 5 ?
P1 S1 Hg1 104.82(14) . . ?
P1 S1 Zn1 104.82(14) . . ?
P1 S2 Hg1 106.05(12) . 4_645 ?
Hg1 S3 Hg1 106.75(11) 8_644 5_544 ?
P1 S3 Hg1 110.13(12) . 5_544 ?
P1 S3 Hg1 106.29(12) . 8_644 ?
P1 S4 Hg2 100.19(12) . . ?
S1 Zn1 S3 105.76(9) . 5 ?
S1 Zn1 S3 104.59(9) . 8_645 ?
S2 Zn1 S1 125.54(10) 4_655 . ?
S2 Zn1 S3 100.49(9) 4_655 5 ?
S2 Zn1 S3 112.11(9) 4_655 8_645 ?
S3 Zn1 S3 106.90(11) 8_645 5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.817
_oxdiff_exptl_absorpt_empirical_full_min 0.629
