# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_AgHgPS4
_database_code_depnum_ccdc_archive 'CCDC 2025133'
loop_
_audit_author_name
_audit_author_address
'Wen-Hao Xing'
;Technical Institute of Physics and Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-08-28 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_audit_creation_date             2020-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag Hg P S4'
_chemical_formula_sum            'Ag Hg P S4'
_chemical_formula_weight         467.67
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         AgHgPS
_chemical_oxdiff_usercomment     'Laue group  0.75 0.5 2s RT'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'

_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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   6.2179(4)
_cell_length_b                   6.3542(4)
_cell_length_c                   7.6390(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.011(5)
_cell_angle_gamma                90
_cell_volume                     301.77(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2998
_cell_measurement_temperature    295
_cell_measurement_theta_max      26.3160
_cell_measurement_theta_min      4.1250
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.378
_exptl_absorpt_coefficient_mu    30.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3933
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.355
_diffrn_reflns_theta_min         3.206
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  81.00   0.50    2.00    --    9.46  57.00-150.00  124
  2  ω    -41.00   6.00   0.50    2.00    --    9.46 -24.00   1.00   94
  3  ω    -81.00  -4.00   0.50    2.00    --   -8.37 -24.00   1.00  154
  4  ω    -64.00 -23.00   0.50    2.00    --   -8.37 -37.00 120.00   82
  5  ω    -21.00  56.00   0.50    2.00    --   -8.37  24.00 165.00  154
  6  ω    -22.00  16.00   0.50    2.00    --   -8.37 -99.00  60.00   76
  7  ω    -25.00  13.00   0.50    2.00    --    9.46 -99.00 150.00   76
  8  ω    -24.00  25.00   0.50    2.00    --   -8.37 -99.00 -60.00   98
  9  ω    -25.00  20.00   0.50    2.00    --   -8.37 -99.00-120.00   90
;
_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      0.1064520000
_diffrn_orient_matrix_UB_12      0.0401001000
_diffrn_orient_matrix_UB_13      0.0036499000
_diffrn_orient_matrix_UB_21      0.0382131000
_diffrn_orient_matrix_UB_22      -0.0993894000
_diffrn_orient_matrix_UB_23      0.0291319000
_diffrn_orient_matrix_UB_31      0.0148998000
_diffrn_orient_matrix_UB_32      -0.0311473000
_diffrn_orient_matrix_UB_33      -0.0881311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.868
_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.878
_reflns_number_gt                1140
_reflns_number_total             1160
_reflns_odcompleteness_completeness 82.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 
;
 Flack x determined using 506 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_coef       0.0205(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1160
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.039
_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)+(0.0274P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0528
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Hg1 Hg 0.41570(4) 0.81444(8) 0.26543(4) 0.0238(2) Uani 1 1 d . . . . .
Ag1 Ag 0.90874(18) 0.6438(2) 0.52054(16) 0.0290(3) Uani 1 1 d . . . . .
S1 S 0.4992(5) 0.6264(5) 0.5515(4) 0.0139(6) Uani 1 1 d . . . . .
S2 S 0.5704(5) 0.1937(5) 0.3078(4) 0.0150(6) Uani 1 1 d . . . . .
S3 S 0.5069(5) 0.1464(5) 0.7370(4) 0.0143(6) Uani 1 1 d . . . . .
S4 S 0.0904(5) 0.2787(5) 0.4796(4) 0.0134(6) Uani 1 1 d . . . . .
P1 P 0.4167(6) 0.3155(4) 0.5180(4) 0.0098(8) Uani 1 1 d . . . . .

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 0.0224(3) 0.0277(3) 0.0215(3) -0.0005(2) 0.00282(15) -0.0009(3)
Ag1 0.0235(7) 0.0291(6) 0.0345(7) -0.0010(6) 0.0024(5) 0.0013(5)
S1 0.0157(15) 0.0099(15) 0.0160(13) 0.0000(11) -0.0005(10) -0.0018(11)
S2 0.0137(14) 0.0163(16) 0.0150(14) -0.0013(10) 0.0036(11) -0.0004(11)
S3 0.0125(14) 0.0151(15) 0.0153(14) 0.0048(11) -0.0014(10) -0.0009(11)
S4 0.0104(14) 0.0167(16) 0.0132(13) -0.0005(10) 0.0003(10) -0.0014(11)
P1 0.0116(19) 0.0138(19) 0.0039(16) 0.0029(11) -0.0005(13) -0.0008(12)

_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 S1 2.536(3) . ?
Hg1 S2 2.613(3) 1_565 ?
Hg1 S3 2.559(3) 2_464 ?
Hg1 S4 2.526(3) 2_564 ?
Ag1 S1 2.564(3) . ?
Ag1 S2 2.610(3) 2_565 ?
Ag1 S3 2.624(3) 2_564 ?
Ag1 S4 2.601(4) 1_655 ?
S1 P1 2.056(4) . ?
S2 Hg1 2.613(3) 1_545 ?
S2 Ag1 2.610(3) 2_464 ?
S2 P1 2.035(5) . ?
S3 Hg1 2.559(3) 2_565 ?
S3 Ag1 2.624(3) 2_465 ?
S3 P1 2.058(5) . ?
S4 Hg1 2.526(3) 2_465 ?
S4 Ag1 2.601(4) 1_455 ?
S4 P1 2.058(5) . ?

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 Hg1 S2 104.98(10) . 1_565 ?
S1 Hg1 S3 107.87(10) . 2_464 ?
S3 Hg1 S2 106.49(10) 2_464 1_565 ?
S4 Hg1 S1 123.35(10) 2_564 . ?
S4 Hg1 S2 99.22(10) 2_564 1_565 ?
S4 Hg1 S3 113.02(9) 2_564 2_464 ?
S1 Ag1 S2 107.93(11) . 2_565 ?
S1 Ag1 S3 110.12(11) . 2_564 ?
S1 Ag1 S4 114.01(11) . 1_655 ?
S2 Ag1 S3 113.64(11) 2_565 2_564 ?
S4 Ag1 S2 106.99(11) 1_655 2_565 ?
S4 Ag1 S3 104.24(11) 1_655 2_564 ?
Hg1 S1 Ag1 95.09(10) . . ?
P1 S1 Hg1 107.36(16) . . ?
P1 S1 Ag1 106.00(16) . . ?
Ag1 S2 Hg1 97.20(11) 2_464 1_545 ?
P1 S2 Hg1 105.74(16) . 1_545 ?
P1 S2 Ag1 109.48(16) . 2_464 ?
Hg1 S3 Ag1 97.23(10) 2_565 2_465 ?
P1 S3 Hg1 105.92(17) . 2_565 ?
P1 S3 Ag1 109.99(16) . 2_465 ?
Hg1 S4 Ag1 84.89(10) 2_465 1_455 ?
P1 S4 Hg1 109.97(16) . 2_465 ?
P1 S4 Ag1 108.11(15) . 1_455 ?
S1 P1 S3 109.7(2) . . ?
S1 P1 S4 111.7(2) . . ?
S2 P1 S1 110.1(2) . . ?
S2 P1 S3 108.55(19) . . ?
S2 P1 S4 108.7(2) . . ?
S3 P1 S4 108.1(2) . . ?

_shelx_res_file                  
;
    exp_7398.res created by SHELXL-2014/7

TITL exp_7398_b.res in Pn
REM Old TITL exp_7398 in Pn
REM SHELXT solution in Pn
REM R1 0.049, Rweak 0.019, Alpha 0.003, Orientation as input
REM Flack x = -0.008 ( 0.008 ) from Parsons' quotients
REM Formula found by SHELXT: P S4 Ag Hg
CELL 0.71073 6.2179 6.3542 7.639 90 91.011 90
ZERR 2 0.0004 0.0004 0.0005 0 0.005 0
LATT -1
SYMM 0.5+X,-Y,0.5+Z
SFAC Ag Hg P S
UNIT 2 2 2 8

L.S. 10
PLAN  20
SIZE 0.04 0.04 0.01
LIST 6
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\exp_7398.hkl">
REM </olex2.extras>

WGHT    0.027400
EXTI    0.020543
FVAR       0.51533
HG1   2    0.415700    0.814440    0.265430    11.00000    0.02240    0.02770 =
         0.02150   -0.00049    0.00282   -0.00086
AG1   1    0.908739    0.643762    0.520538    11.00000    0.02352    0.02910 =
         0.03449   -0.00104    0.00245    0.00127
S1    4    0.499214    0.626424    0.551521    11.00000    0.01569    0.00990 =
         0.01596    0.00005   -0.00052   -0.00177
S2    4    0.570411    0.193734    0.307789    11.00000    0.01369    0.01634 =
         0.01504   -0.00127    0.00362   -0.00036
S3    4    0.506938    0.146437    0.737015    11.00000    0.01252    0.01512 =
         0.01530    0.00484   -0.00137   -0.00085
S4    4    0.090386    0.278738    0.479620    11.00000    0.01036    0.01672 =
         0.01323   -0.00052    0.00025   -0.00139
P1    3    0.416737    0.315458    0.517958    11.00000    0.01163    0.01378 =
         0.00390    0.00288   -0.00049   -0.00079
HKLF 4

REM  exp_7398_b.res in Pn
REM R1 =  0.0224 for    1140 Fo > 4sig(Fo)  and  0.0227 for all    1160 data
REM     65 parameters refined using      2 restraints

END

WGHT      0.0274      0.0000

REM Highest difference peak  0.699,  deepest hole -0.728,  1-sigma level  0.172
Q1    1   0.2309  0.8260  0.2425  11.00000  0.05    0.70
Q2    1   0.5016  0.5208  0.2640  11.00000  0.05    0.68
Q3    1   0.3433  0.4986  0.2957  11.00000  0.05    0.65
Q4    1   0.4312  0.6767  0.2607  11.00000  0.05    0.63
Q5    1   0.5593  0.8155  0.2902  11.00000  0.05    0.61
Q6    1   0.5351  0.8996  0.5841  11.00000  0.05    0.60
Q7    1   0.4910  0.8309  0.1626  11.00000  0.05    0.56
Q8    1   0.5844  0.1624  0.6718  11.00000  0.05    0.56
Q9    1   0.4275  0.1795  0.2601  11.00000  0.05    0.56
Q10   1   0.3344  0.8202  0.3601  11.00000  0.05    0.53
Q11   1   0.7699  0.1610  0.4003  11.00000  0.05    0.53
Q12   1   0.7232  0.3339  0.3264  11.00000  0.05    0.52
Q13   1   0.6645  0.2295  0.2151  11.00000  0.05    0.51
Q14   1   0.6603 -0.0015  0.6782  11.00000  0.05    0.51
Q15   1   0.6480  0.5463  0.2658  11.00000  0.05    0.50
Q16   1   0.0703  0.4200  0.4947  11.00000  0.05    0.49
Q17   1   0.2572  0.2314  0.2976  11.00000  0.05    0.49
Q18   1   0.3641  0.5844  0.6412  11.00000  0.05    0.47
Q19   1   0.8439  0.8689  0.6511  11.00000  0.05    0.47
Q20   1   0.6564  0.8420  0.6872  11.00000  0.05    0.47
;
_shelx_res_checksum              96344
_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 1.875
_oxdiff_exptl_absorpt_empirical_full_min 0.688
