# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_Hg2(SeO3)(SO4)
_database_code_depnum_ccdc_archive 'CCDC 2088884'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Li'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Hg2 O7 S Se'
_chemical_formula_weight         624.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.37990(10)
_cell_length_b                   7.01850(10)
_cell_length_c                   13.44260(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5110(10)
_cell_angle_gamma                90.00
_cell_volume                     600.059(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    57.507
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.52
_reflns_number_total             1362
_reflns_number_gt                1354
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0396P)²+14.8958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1362
_refine_ls_number_parameters     101
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_restrained_S_all      1.199
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.44162(6) 0.13128(6) 0.65833(3) 0.01665(18) Uani 1 1 d . . .
Hg2 Hg 1.10829(7) 0.27125(6) 0.91177(3) 0.01664(18) Uani 1 1 d . . .
Se1 Se 0.95560(16) 0.24918(14) 0.65661(7) 0.0097(2) Uani 1 1 d . . .
S1 S 0.6175(4) 0.1554(3) 0.89736(17) 0.0072(4) Uani 1 1 d . . .
O1 O 0.7723(11) 0.0703(10) 0.6440(5) 0.0117(14) Uani 1 1 d U . .
O2 O 0.1249(12) 0.1545(10) 0.5731(5) 0.0121(14) Uani 1 1 d U . .
O6 O 0.8110(12) 0.0946(12) 0.9560(6) 0.0178(16) Uani 1 1 d . . .
O3 O 1.1195(12) 0.1780(11) 0.7565(6) 0.0150(15) Uani 1 1 d U . .
O4 O 0.5188(14) -0.0058(12) 0.8435(6) 0.0238(18) Uani 1 1 d . . .
O7 O 0.4761(13) 0.2569(12) 0.4630(6) 0.0197(18) Uani 1 1 d . . .
O5 O 0.6707(16) 0.2999(12) 0.8223(6) 0.026(2) Uani 1 1 d . . .


_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 O1 2.176(7) . ?
Hg1 O2 2.249(7) . ?
Hg1 O5 2.453(8) 2_646 ?
Hg1 O3 2.549(8) 1_455 ?
Hg1 O4 2.560(8) 2_656 ?
Hg1 O4 2.678(8) . ?
Hg1 O7 2.795(8) . ?
Hg1 O5 2.809(10) . ?
Hg2 O3 2.194(7) . ?
Hg2 O2 2.225(7) 4_666 ?
Hg2 O1 2.375(7) 2_756 ?
Hg2 O6 2.381(8) . ?
Hg2 O7 2.401(8) 4_666 ?
Se1 O3 1.711(8) . ?
Se1 O1 1.715(7) . ?
Se1 O2 1.749(7) 1_655 ?
S1 O7 1.448(8) 4_566 ?
S1 O4 1.459(8) . ?
S1 O6 1.475(7) . ?
S1 O5 1.489(8) . ?
O1 Hg2 2.375(7) 2_746 ?
O2 Se1 1.749(7) 1_455 ?
O2 Hg2 2.225(7) 4_465 ?
O3 Hg1 2.549(8) 1_655 ?
O4 Hg1 2.560(8) 2_646 ?
O7 S1 1.448(8) 4_565 ?
O7 Hg2 2.401(8) 4_465 ?
O5 Hg1 2.453(8) 2_656 ?

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 Hg1 O2 143.9(3) . . ?
O1 Hg1 O5 96.7(3) . 2_646 ?
O2 Hg1 O5 82.2(3) . 2_646 ?
O1 Hg1 O3 153.8(2) . 1_455 ?
O2 Hg1 O3 61.7(2) . 1_455 ?
O5 Hg1 O3 79.2(3) 2_646 1_455 ?
O1 Hg1 O4 95.6(3) . 2_656 ?
O2 Hg1 O4 90.5(3) . 2_656 ?
O5 Hg1 O4 166.9(3) 2_646 2_656 ?
O3 Hg1 O4 87.8(3) 1_455 2_656 ?
O1 Hg1 O4 84.4(3) . . ?
O2 Hg1 O4 126.3(3) . . ?
O5 Hg1 O4 66.1(3) 2_646 . ?
O3 Hg1 O4 70.2(3) 1_455 . ?
O4 Hg1 O4 110.8(2) 2_656 . ?
O1 Hg1 O7 80.2(3) . . ?
O2 Hg1 O7 68.4(2) . . ?
O5 Hg1 O7 116.4(3) 2_646 . ?
O3 Hg1 O7 124.9(2) 1_455 . ?
O4 Hg1 O7 70.2(3) 2_656 . ?
O4 Hg1 O7 164.6(3) . . ?
O1 Hg1 O5 72.8(3) . . ?
O2 Hg1 O5 139.5(3) . . ?
O5 Hg1 O5 117.0(2) 2_646 . ?
O3 Hg1 O5 86.0(3) 1_455 . ?
O4 Hg1 O5 62.8(2) 2_656 . ?
O4 Hg1 O5 51.4(2) . . ?
O7 Hg1 O5 122.0(2) . . ?
O3 Hg2 O2 174.0(3) . 4_666 ?
O3 Hg2 O1 85.9(3) . 2_756 ?
O2 Hg2 O1 96.3(3) 4_666 2_756 ?
O3 Hg2 O6 99.7(3) . . ?
O2 Hg2 O6 81.7(3) 4_666 . ?
O1 Hg2 O6 145.2(3) 2_756 . ?
O3 Hg2 O7 98.3(3) . 4_666 ?
O2 Hg2 O7 76.6(3) 4_666 4_666 ?
O1 Hg2 O7 80.4(3) 2_756 4_666 ?
O6 Hg2 O7 131.7(3) . 4_666 ?
O3 Se1 O1 103.5(4) . . ?
O3 Se1 O2 91.3(4) . 1_655 ?
O1 Se1 O2 96.3(3) . 1_655 ?
O7 S1 O4 111.5(5) 4_566 . ?
O7 S1 O6 109.4(5) 4_566 . ?
O4 S1 O6 110.6(5) . . ?
O7 S1 O5 108.0(5) 4_566 . ?
O4 S1 O5 107.7(5) . . ?
O6 S1 O5 109.5(5) . . ?
Se1 O1 Hg1 120.4(4) . . ?
Se1 O1 Hg2 116.4(4) . 2_746 ?
Hg1 O1 Hg2 122.6(3) . 2_746 ?
Se1 O2 Hg2 123.5(4) 1_455 4_465 ?
Se1 O2 Hg1 106.0(3) 1_455 . ?
Hg2 O2 Hg1 119.0(3) 4_465 . ?
S1 O6 Hg2 111.4(4) . . ?
Se1 O3 Hg2 126.6(4) . . ?
Se1 O3 Hg1 95.7(3) . 1_655 ?
Hg2 O3 Hg1 128.2(3) . 1_655 ?
S1 O4 Hg1 137.5(5) . 2_646 ?
S1 O4 Hg1 102.9(4) . . ?
Hg1 O4 Hg1 111.1(3) 2_646 . ?
S1 O7 Hg2 120.1(4) 4_565 4_465 ?
S1 O7 Hg1 143.7(5) 4_565 . ?
Hg2 O7 Hg1 95.5(3) 4_465 . ?
S1 O5 Hg1 119.3(5) . 2_656 ?
S1 O5 Hg1 96.5(5) . . ?
Hg1 O5 Hg1 110.1(3) 2_656 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.422
_refine_diff_density_min         -2.496
_refine_diff_density_rms         0.490
####################################################################### 
# 
# 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_La2Hg3(SeO3)4(SO4)2(H2O)2
_database_code_depnum_ccdc_archive 'CCDC 2088885'
loop_
_audit_author_name
_audit_author_address
'Peng-Fei Li'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H0 Hg3 La2 O22 S2 Se4'
_chemical_formula_weight         1611.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -1.4094 9.0376 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.11270(10)
_cell_length_b                   9.24460(10)
_cell_length_c                   13.55620(10)
_cell_angle_alpha                86.0990(10)
_cell_angle_beta                 79.2670(10)
_cell_angle_gamma                61.8140(10)
_cell_volume                     988.725(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1396
_exptl_absorpt_coefficient_mu    84.883
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.34050
_diffrn_radiation_type           ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20979
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         60.71
_reflns_number_total             4470
_reflns_number_gt                4264
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0602P)²+25.8562P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00168(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4470
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.74178(5) 0.44015(4) 0.44690(3) 0.01301(12) Uani 1 1 d . . .
La1 La 1.37387(6) -0.01465(6) 0.14093(3) 0.00424(12) Uani 1 1 d . . .
Se1 Se 1.57924(12) 0.14221(11) 0.30921(7) 0.00938(19) Uani 1 1 d . . .
S1 S 1.3672(2) 0.3348(2) 0.05433(14) 0.0048(3) Uani 1 1 d . . .
O1 O 1.4590(9) 0.3238(8) 0.3689(5) 0.0140(13) Uani 1 1 d . . .
Hg2 Hg 0.57520(5) 0.11894(5) 0.55419(3) 0.01657(12) Uani 1 1 d . . .
La2 La 0.91299(6) 0.40711(6) 0.13840(3) 0.00472(12) Uani 1 1 d . . .
Se2 Se 0.44520(12) 0.61411(11) 0.30196(7) 0.00740(19) Uani 1 1 d . . .
S2 S 1.1415(2) 0.1779(2) -0.07606(14) 0.0048(3) Uani 1 1 d . . .
O2 O 1.4211(8) 0.1203(8) 0.2728(5) 0.0128(13) Uani 1 1 d . . .
Hg3 Hg 1.19023(5) 0.32472(5) 0.37760(3) 0.01705(12) Uani 1 1 d . . .
Se3 Se 1.03077(12) 0.06257(11) 0.35352(7) 0.00914(19) Uani 1 1 d . . .
O3 O 1.6106(9) 0.0108(8) 0.4093(5) 0.0152(10) Uani 1 1 d . . .
Se4 Se 0.90874(12) 0.67931(11) 0.35276(7) 0.0107(2) Uani 1 1 d . . .
O4 O 0.4098(9) 0.8149(8) 0.2891(5) 0.0131(13) Uani 1 1 d . . .
O5 O 0.4401(8) 0.6216(8) 0.4292(5) 0.0099(9) Uani 1 1 d . . .
O6 O 0.6532(8) 0.5104(8) 0.2617(5) 0.0136(9) Uani 1 1 d . . .
O7 O 1.0761(8) 0.1428(8) 0.2418(5) 0.0108(12) Uani 1 1 d . . .
O8 O 1.1323(9) 0.1127(9) 0.4268(5) 0.0150(13) Uani 1 1 d . . .
O9 O 0.8266(9) 0.1941(8) 0.3942(5) 0.0146(10) Uani 1 1 d . . .
O10 O 0.7582(9) 0.6681(8) 0.4469(5) 0.0146(10) Uani 1 1 d . . .
O11 O 1.0818(10) 0.6007(9) 0.4079(6) 0.0221(16) Uani 1 1 d . . .
O12 O 0.9623(9) 0.5079(9) 0.2869(5) 0.0175(15) Uani 1 1 d . . .
O13 O 1.4912(8) 0.1568(8) 0.0288(5) 0.0099(9) Uani 1 1 d . . .
O14 O 1.2231(8) 0.3267(8) 0.1211(5) 0.0136(9) Uani 1 1 d . . .
O15 O 1.2748(9) -0.2310(8) 0.1231(5) 0.0152(10) Uani 1 1 d . . .
H15A H 1.1723 -0.2002 0.1190 0.018 Uiso 1 1 d R . .
H15B H 1.3448 -0.3327 0.1214 0.018 Uiso 1 1 d R . .
O16 O 1.1553(9) 0.1104(9) 0.0272(5) 0.0138(13) Uani 1 1 d . . .
O17 O 1.3064(8) 0.1485(8) -0.1331(5) 0.0131(13) Uani 1 1 d . . .
O18 O 1.3200(9) 0.4189(8) -0.0389(5) 0.0136(13) Uani 1 1 d . . .
O19 O 0.7904(9) 0.2336(8) 0.1011(6) 0.0170(14) Uani 1 1 d . . .
H19A H 0.6878 0.2475 0.1383 0.020 Uiso 1 1 calc R . .
H19B H 0.8469 0.1542 0.0499 0.020 Uiso 1 1 calc R . .
O20 O 1.0641(9) 0.1073(8) -0.1284(5) 0.0149(13) Uani 1 1 d . . .
O22 O 1.0315(8) 0.3577(7) -0.0600(5) 0.0100(12) Uani 1 1 d . . .
O21 O 1.4431(9) 0.4079(8) 0.1057(5) 0.0143(13) Uani 1 1 d . . .


_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 O9 2.153(6) . ?
Hg1 O10 2.182(7) . ?
Hg1 O5 2.371(6) 2_666 ?
Hg1 O5 2.503(6) . ?
Hg1 O11 2.665(7) 2_766 ?
Hg1 O6 2.723(7) . ?
Hg1 O12 2.918(7) . ?
La1 O4 2.439(6) 1_645 ?
La1 O2 2.456(6) . ?
La1 O13 2.523(6) 2_855 ?
La1 O16 2.531(7) . ?
La1 O7 2.552(6) . ?
La1 O17 2.555(6) 2_855 ?
La1 O13 2.575(6) . ?
La1 O15 2.593(7) . ?
La1 O14 2.801(7) . ?
La1 S1 3.3379(19) . ?
La1 La1 4.1393(9) 2_855 ?
La1 La2 4.1723(7) . ?
Se1 O1 1.670(6) . ?
Se1 O2 1.708(7) . ?
Se1 O3 1.729(7) . ?
Se1 Hg3 3.1002(10) . ?
S1 O21 1.451(7) . ?
S1 O18 1.463(7) . ?
S1 O14 1.479(7) . ?
S1 O13 1.510(6) . ?
O1 Hg3 2.426(7) . ?
Hg2 O3 2.166(7) 1_455 ?
Hg2 O4 2.296(6) 2_666 ?
Hg2 O5 2.359(6) 2_666 ?
Hg2 O3 2.465(7) 2_756 ?
Hg2 O8 2.558(7) 2_756 ?
Hg2 O10 2.733(7) 2_666 ?
Hg2 Se2 3.1645(9) 2_666 ?
La2 O6 2.432(6) . ?
La2 O19 2.468(7) . ?
La2 O12 2.471(7) . ?
La2 O14 2.527(7) . ?
La2 O18 2.541(7) 2_765 ?
La2 O22 2.577(6) 2_765 ?
La2 O7 2.650(6) . ?
La2 O22 2.688(6) . ?
La2 O16 2.876(7) . ?
Se2 O6 1.667(7) . ?
Se2 O5 1.723(6) . ?
Se2 O4 1.730(6) . ?
Se2 Hg2 3.1645(9) 2_666 ?
S2 O20 1.454(7) . ?
S2 O17 1.463(7) . ?
S2 O22 1.486(6) . ?
S2 O16 1.496(7) . ?
O2 Hg3 2.348(6) . ?
Hg3 O8 2.288(7) . ?
Hg3 O11 2.294(8) . ?
Hg3 O12 2.458(7) . ?
Hg3 O10 2.521(7) 2_766 ?
Hg3 Se4 3.1092(10) . ?
Se3 O9 1.678(7) . ?
Se3 O8 1.693(7) . ?
Se3 O7 1.708(6) . ?
O3 Hg2 2.166(7) 1_655 ?
O3 Hg2 2.465(7) 2_756 ?
Se4 O12 1.688(7) . ?
Se4 O11 1.690(8) . ?
Se4 O10 1.728(7) . ?
O4 Hg2 2.296(6) 2_666 ?
O4 La1 2.439(6) 1_465 ?
O5 Hg2 2.359(6) 2_666 ?
O5 Hg1 2.371(6) 2_666 ?
O8 Hg2 2.558(7) 2_756 ?
O10 Hg3 2.521(7) 2_766 ?
O11 Hg1 2.665(7) 2_766 ?
O13 La1 2.523(6) 2_855 ?
O17 La1 2.555(6) 2_855 ?
O18 La2 2.541(7) 2_765 ?
O22 La2 2.577(6) 2_765 ?

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
O9 Hg1 O10 153.1(2) . . ?
O9 Hg1 O5 83.0(2) . 2_666 ?
O10 Hg1 O5 123.5(2) . 2_666 ?
O9 Hg1 O5 110.8(2) . . ?
O10 Hg1 O5 85.1(2) . . ?
O5 Hg1 O5 69.9(2) 2_666 . ?
O9 Hg1 O11 104.0(3) . 2_766 ?
O10 Hg1 O11 76.5(3) . 2_766 ?
O5 Hg1 O11 85.5(2) 2_666 2_766 ?
O5 Hg1 O11 133.7(2) . 2_766 ?
O9 Hg1 O6 81.2(2) . . ?
O10 Hg1 O6 89.4(2) . . ?
O5 Hg1 O6 116.2(2) 2_666 . ?
O5 Hg1 O6 59.6(2) . . ?
O11 Hg1 O6 158.3(2) 2_766 . ?
O9 Hg1 O12 94.8(2) . . ?
O10 Hg1 O12 58.8(2) . . ?
O5 Hg1 O12 177.1(2) 2_666 . ?
O5 Hg1 O12 109.3(2) . . ?
O11 Hg1 O12 96.9(2) 2_766 . ?
O6 Hg1 O12 61.5(2) . . ?
O4 La1 O2 71.7(2) 1_645 . ?
O4 La1 O13 117.9(2) 1_645 2_855 ?
O2 La1 O13 142.2(2) . 2_855 ?
O4 La1 O16 135.8(2) 1_645 . ?
O2 La1 O16 128.7(2) . . ?
O13 La1 O16 72.3(2) 2_855 . ?
O4 La1 O7 81.4(2) 1_645 . ?
O2 La1 O7 78.1(2) . . ?
O13 La1 O7 137.4(2) 2_855 . ?
O16 La1 O7 68.6(2) . . ?
O4 La1 O17 78.4(2) 1_645 2_855 ?
O2 La1 O17 73.4(2) . 2_855 ?
O13 La1 O17 73.3(2) 2_855 2_855 ?
O16 La1 O17 140.5(2) . 2_855 ?
O7 La1 O17 149.1(2) . 2_855 ?
O4 La1 O13 143.7(2) 1_645 . ?
O2 La1 O13 81.2(2) . . ?
O13 La1 O13 71.4(2) 2_855 . ?
O16 La1 O13 80.2(2) . . ?
O7 La1 O13 116.5(2) . . ?
O17 La1 O13 71.0(2) 2_855 . ?
O4 La1 O15 70.3(2) 1_645 . ?
O2 La1 O15 139.4(2) . . ?
O13 La1 O15 70.9(2) 2_855 . ?
O16 La1 O15 74.2(2) . . ?
O7 La1 O15 82.8(2) . . ?
O17 La1 O15 111.5(2) 2_855 . ?
O13 La1 O15 139.3(2) . . ?
O4 La1 O14 131.5(2) 1_645 . ?
O2 La1 O14 68.0(2) . . ?
O13 La1 O14 110.5(2) 2_855 . ?
O16 La1 O14 63.0(2) . . ?
O7 La1 O14 65.0(2) . . ?
O17 La1 O14 113.5(2) 2_855 . ?
O13 La1 O14 51.53(19) . . ?
O15 La1 O14 133.1(2) . . ?
O4 La1 S1 142.39(15) 1_645 . ?
O2 La1 S1 70.73(17) . . ?
O13 La1 S1 92.36(15) 2_855 . ?
O16 La1 S1 71.97(16) . . ?
O7 La1 S1 91.06(15) . . ?
O17 La1 S1 90.87(16) 2_855 . ?
O13 La1 S1 25.68(14) . . ?
O15 La1 S1 145.50(15) . . ?
O14 La1 S1 26.05(13) . . ?
O4 La1 La1 141.87(17) 1_645 2_855 ?
O2 La1 La1 112.70(16) . 2_855 ?
O13 La1 La1 36.14(14) 2_855 2_855 ?
O16 La1 La1 73.06(15) . 2_855 ?
O7 La1 La1 136.60(14) . 2_855 ?
O17 La1 La1 67.79(15) 2_855 2_855 ?
O13 La1 La1 35.29(14) . 2_855 ?
O15 La1 La1 105.82(16) . 2_855 ?
O14 La1 La1 79.99(13) . 2_855 ?
S1 La1 La1 57.62(3) . 2_855 ?
O4 La1 La2 118.76(17) 1_645 . ?
O2 La1 La2 87.85(15) . . ?
O13 La1 La2 113.24(15) 2_855 . ?
O16 La1 La2 42.62(15) . . ?
O7 La1 La2 37.49(14) . . ?
O17 La1 La2 149.63(16) 2_855 . ?
O13 La1 La2 82.82(14) . . ?
O15 La1 La2 98.27(15) . . ?
O14 La1 La2 36.18(14) . . ?
S1 La1 La2 59.97(3) . . ?
La1 La1 La2 99.368(16) 2_855 . ?
O1 Se1 O2 97.7(3) . . ?
O1 Se1 O3 100.9(3) . . ?
O2 Se1 O3 97.9(3) . . ?
O1 Se1 Hg3 51.0(2) . . ?
O2 Se1 Hg3 48.5(2) . . ?
O3 Se1 Hg3 93.3(2) . . ?
O21 S1 O18 111.4(4) . . ?
O21 S1 O14 111.5(4) . . ?
O18 S1 O14 112.1(4) . . ?
O21 S1 O13 109.7(4) . . ?
O18 S1 O13 108.3(4) . . ?
O14 S1 O13 103.4(4) . . ?
O21 S1 La1 118.3(3) . . ?
O18 S1 La1 129.6(3) . . ?
O14 S1 La1 56.3(3) . . ?
O13 S1 La1 47.7(2) . . ?
Se1 O1 Hg3 96.6(3) . . ?
O3 Hg2 O4 167.9(2) 1_455 2_666 ?
O3 Hg2 O5 122.2(2) 1_455 2_666 ?
O4 Hg2 O5 64.3(2) 2_666 2_666 ?
O3 Hg2 O3 78.4(3) 1_455 2_756 ?
O4 Hg2 O3 103.2(2) 2_666 2_756 ?
O5 Hg2 O3 139.0(2) 2_666 2_756 ?
O3 Hg2 O8 87.7(2) 1_455 2_756 ?
O4 Hg2 O8 80.2(2) 2_666 2_756 ?
O5 Hg2 O8 111.1(2) 2_666 2_756 ?
O3 Hg2 O8 104.2(2) 2_756 2_756 ?
O3 Hg2 O10 93.3(2) 1_455 2_666 ?
O4 Hg2 O10 98.3(2) 2_666 2_666 ?
O5 Hg2 O10 76.8(2) 2_666 2_666 ?
O3 Hg2 O10 66.2(2) 2_756 2_666 ?
O8 Hg2 O10 169.9(2) 2_756 2_666 ?
O3 Hg2 Se2 154.24(18) 1_455 2_666 ?
O4 Hg2 Se2 32.22(15) 2_666 2_666 ?
O5 Hg2 Se2 32.36(15) 2_666 2_666 ?
O3 Hg2 Se2 123.06(17) 2_756 2_666 ?
O8 Hg2 Se2 98.98(15) 2_756 2_666 ?
O10 Hg2 Se2 84.44(14) 2_666 2_666 ?
O6 La2 O19 78.3(2) . . ?
O6 La2 O12 72.2(2) . . ?
O19 La2 O12 138.4(2) . . ?
O6 La2 O14 141.4(2) . . ?
O19 La2 O14 127.1(2) . . ?
O12 La2 O14 70.2(2) . . ?
O6 La2 O18 75.2(2) . 2_765 ?
O19 La2 O18 73.3(2) . 2_765 ?
O12 La2 O18 124.3(2) . 2_765 ?
O14 La2 O18 135.2(2) . 2_765 ?
O6 La2 O22 111.5(2) . 2_765 ?
O19 La2 O22 139.5(2) . 2_765 ?
O12 La2 O22 79.8(2) . 2_765 ?
O14 La2 O22 70.0(2) . 2_765 ?
O18 La2 O22 71.9(2) 2_765 2_765 ?
O6 La2 O7 94.0(2) . . ?
O19 La2 O7 79.3(2) . . ?
O12 La2 O7 74.3(2) . . ?
O14 La2 O7 67.7(2) . . ?
O18 La2 O7 152.0(2) 2_765 . ?
O22 La2 O7 135.7(2) 2_765 . ?
O6 La2 O22 142.6(2) . . ?
O19 La2 O22 80.7(2) . . ?
O12 La2 O22 139.2(2) . . ?
O14 La2 O22 75.4(2) . . ?
O18 La2 O22 69.3(2) 2_765 . ?
O22 La2 O22 68.1(2) 2_765 . ?
O7 La2 O22 112.06(19) . . ?
O6 La2 O16 140.0(2) . . ?
O19 La2 O16 66.5(2) . . ?
O12 La2 O16 124.0(2) . . ?
O14 La2 O16 61.9(2) . . ?
O18 La2 O16 110.1(2) 2_765 . ?
O22 La2 O16 107.57(19) 2_765 . ?
O7 La2 O16 62.29(19) . . ?
O22 La2 O16 50.15(18) . . ?
O6 La2 La1 129.85(16) . . ?
O19 La2 La1 89.17(16) . . ?
O12 La2 La1 87.84(17) . . ?
O14 La2 La1 40.86(15) . . ?
O18 La2 La1 146.49(16) 2_765 . ?
O22 La2 La1 109.28(14) 2_765 . ?
O7 La2 La1 35.87(14) . . ?
O22 La2 La1 80.01(13) . . ?
O16 La2 La1 36.57(13) . . ?
O6 Se2 O5 100.3(3) . . ?
O6 Se2 O4 101.5(3) . . ?
O5 Se2 O4 91.8(3) . . ?
O6 Se2 Hg2 100.9(2) . 2_666 ?
O5 Se2 Hg2 47.2(2) . 2_666 ?
O4 Se2 Hg2 45.0(2) . 2_666 ?
O20 S2 O17 110.8(4) . . ?
O20 S2 O22 110.7(4) . . ?
O17 S2 O22 108.9(4) . . ?
O20 S2 O16 109.8(4) . . ?
O17 S2 O16 111.5(4) . . ?
O22 S2 O16 104.9(4) . . ?
Se1 O2 Hg3 98.5(3) . . ?
Se1 O2 La1 140.4(4) . . ?
Hg3 O2 La1 120.2(3) . . ?
O8 Hg3 O11 140.1(3) . . ?
O8 Hg3 O2 82.8(2) . . ?
O11 Hg3 O2 137.0(3) . . ?
O8 Hg3 O1 126.3(2) . . ?
O11 Hg3 O1 83.3(2) . . ?
O2 Hg3 O1 64.4(2) . . ?
O8 Hg3 O12 104.8(2) . . ?
O11 Hg3 O12 64.0(2) . . ?
O2 Hg3 O12 112.7(2) . . ?
O1 Hg3 O12 126.2(2) . . ?
O8 Hg3 O10 87.4(2) . 2_766 ?
O11 Hg3 O10 77.7(2) . 2_766 ?
O2 Hg3 O10 113.7(2) . 2_766 ?
O1 Hg3 O10 70.7(2) . 2_766 ?
O12 Hg3 O10 133.2(2) . 2_766 ?
O8 Hg3 Se1 101.92(18) . . ?
O11 Hg3 Se1 114.0(2) . . ?
O2 Hg3 Se1 33.01(16) . . ?
O1 Hg3 Se1 32.35(15) . . ?
O12 Hg3 Se1 131.10(16) . . ?
O10 Hg3 Se1 87.82(15) 2_766 . ?
O8 Hg3 Se4 122.58(17) . . ?
O11 Hg3 Se4 32.19(19) . . ?
O2 Hg3 Se4 136.46(17) . . ?
O1 Hg3 Se4 110.10(15) . . ?
O12 Hg3 Se4 32.71(15) . . ?
O10 Hg3 Se4 103.11(15) 2_766 . ?
Se1 Hg3 Se4 134.25(3) . . ?
O9 Se3 O8 102.9(3) . . ?
O9 Se3 O7 103.0(3) . . ?
O8 Se3 O7 100.9(3) . . ?
Se1 O3 Hg2 115.8(3) . 1_655 ?
Se1 O3 Hg2 116.5(3) . 2_756 ?
Hg2 O3 Hg2 101.6(3) 1_655 2_756 ?
O12 Se4 O11 96.6(4) . . ?
O12 Se4 O10 98.4(3) . . ?
O11 Se4 O10 102.4(4) . . ?
O12 Se4 Hg3 51.9(3) . . ?
O11 Se4 Hg3 46.3(3) . . ?
O10 Se4 Hg3 95.5(2) . . ?
Se2 O4 Hg2 102.7(3) . 2_666 ?
Se2 O4 La1 130.0(3) . 1_465 ?
Hg2 O4 La1 127.1(3) 2_666 1_465 ?
Se2 O5 Hg2 100.5(3) . 2_666 ?
Se2 O5 Hg1 124.0(3) . 2_666 ?
Hg2 O5 Hg1 116.0(2) 2_666 2_666 ?
Se2 O5 Hg1 103.2(3) . . ?
Hg2 O5 Hg1 99.8(2) 2_666 . ?
Hg1 O5 Hg1 110.1(2) 2_666 . ?
Se2 O6 La2 155.9(4) . . ?
Se2 O6 Hg1 96.3(3) . . ?
La2 O6 Hg1 107.5(2) . . ?
Se3 O7 La1 117.2(3) . . ?
Se3 O7 La2 136.2(3) . . ?
La1 O7 La2 106.6(2) . . ?
Se3 O8 Hg3 117.7(3) . . ?
Se3 O8 Hg2 114.2(3) . 2_756 ?
Hg3 O8 Hg2 101.9(3) . 2_756 ?
Se3 O9 Hg1 123.1(4) . . ?
Se4 O10 Hg1 114.8(3) . . ?
Se4 O10 Hg3 114.6(3) . 2_766 ?
Hg1 O10 Hg3 101.4(3) . 2_766 ?
Se4 O11 Hg3 101.5(3) . . ?
Se4 O11 Hg1 156.5(4) . 2_766 ?
Hg3 O11 Hg1 94.3(3) . 2_766 ?
Se4 O12 Hg3 95.4(3) . . ?
Se4 O12 La2 143.3(4) . . ?
Hg3 O12 La2 120.8(3) . . ?
Se4 O12 Hg1 87.3(3) . . ?
Hg3 O12 Hg1 85.0(2) . . ?
La2 O12 Hg1 100.7(2) . . ?
S1 O13 La1 129.4(4) . 2_855 ?
S1 O13 La1 106.7(3) . . ?
La1 O13 La1 108.6(2) 2_855 . ?
S1 O14 La2 143.8(4) . . ?
S1 O14 La1 97.7(3) . . ?
La2 O14 La1 103.0(2) . . ?
S2 O16 La1 138.9(4) . . ?
S2 O16 La2 97.9(3) . . ?
La1 O16 La2 100.8(2) . . ?
S2 O17 La1 147.8(4) . 2_855 ?
S1 O18 La2 148.2(4) . 2_765 ?
S2 O22 La2 128.3(4) . 2_765 ?
S2 O22 La2 106.4(3) . . ?
La2 O22 La2 111.9(2) 2_765 . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        60.71
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.882
_refine_diff_density_min         -2.421
_refine_diff_density_rms         0.412
####################################################################### 
# 
# 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_Ag2CdSe2O5(SeSO4)
_database_code_depnum_ccdc_archive 'CCDC 2088883'
loop_
_audit_author_name
_audit_author_address
'PengFei Li'
;State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matte
China
;
_audit_update_record             
;
2022-07-01 deposited with the CCDC.	2022-10-03 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ag2 Cd O9 S0.7 Se2.3'
_chemical_formula_sum            'Ag2 Cd O9 S0.70 Se2.30'
_chemical_formula_weight         676.19
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'
Se Se -0.0929 2.2259 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7485(8)
_cell_length_b                   6.8504(8)
_cell_length_c                   9.7695(11)
_cell_angle_alpha                101.358(10)
_cell_angle_beta                 105.958(10)
_cell_angle_gamma                91.159(10)
_cell_volume                     424.41(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0200
_cell_measurement_theta_min      5.9930
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    17.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             607
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3552
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         2.218
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                1526
_reflns_number_total             1849
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.037
_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)+(0.0346P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{S1, Se1}
2. Uiso/Uaniso restraints and constraints
Uanis(S1) = Uanis(Se1)
3. Others
 Fixed Sof: S1(0.7) Se1(0.3)
;
_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
Cd1 Cd 0.23497(10) 0.59549(10) 0.66195(6) 0.01440(19) Uani 1 1 d . . . . .
Ag1 Ag 0.74896(14) 0.63125(12) 1.01011(8) 0.0296(2) Uani 1 1 d . . . . .
S1 S 0.2574(2) 0.3317(2) 0.32528(14) 0.0111(3) Uani 0.7 1 d . . P . .
Se1 Se 0.2574(2) 0.3317(2) 0.32528(14) 0.0111(3) Uani 0.3 1 d . . P . .
O1 O 0.1187(10) 0.4620(10) 0.4042(6) 0.0174(14) Uani 1 1 d . . . . .
Se2 Se 0.39000(14) 0.10637(13) 0.68274(8) 0.0126(2) Uani 1 1 d . . . . .
Ag2 Ag 0.10934(13) 0.85713(13) 0.34713(7) 0.0288(2) Uani 1 1 d . . . . .
O2 O 0.3238(11) 0.1618(11) 0.4010(6) 0.0251(16) Uani 1 1 d . . . . .
Se3 Se 0.74280(14) 0.15042(14) 0.98346(8) 0.0139(2) Uani 1 1 d . . . . .
O3 O 0.4403(10) 0.4690(10) 0.3315(6) 0.0228(16) Uani 1 1 d . . . . .
O4 O 0.1309(11) 0.2486(11) 0.1686(6) 0.0254(16) Uani 1 1 d . . . . .
O5 O 0.4804(10) 0.0627(10) 0.8652(6) 0.0211(15) Uani 1 1 d . . . . .
O6 O 0.2321(10) 0.2825(9) 0.7145(6) 0.0196(14) Uani 1 1 d . . . . .
O7 O 0.2189(10) -0.0947(10) 0.6167(6) 0.0199(15) Uani 1 1 d . . . . .
O8 O 0.6691(11) 0.3351(10) 1.0923(6) 0.0218(15) Uani 1 1 d . . . . .
O9 O 0.8307(11) 0.2712(11) 0.8808(6) 0.0223(15) Uani 1 1 d . . . . .


_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
Cd1 O1 2.299(6) 2_566 ?
Cd1 O1 2.402(5) . ?
Cd1 O3 2.231(7) 2_666 ?
Cd1 O6 2.302(6) . ?
Cd1 O7 2.251(7) 1_565 ?
Cd1 O8 2.256(5) 2_667 ?
Ag1 O4 2.387(7) 2_666 ?
Ag1 O6 2.605(6) 2_667 ?
Ag1 O8 2.426(7) . ?
Ag1 O9 2.682(7) . ?
Ag1 O9 2.758(7) 2_767 ?
S1 O1 1.558(6) . ?
S1 O2 1.510(7) . ?
S1 O3 1.517(7) . ?
S1 O4 1.522(6) . ?
O1 Ag2 2.868(7) . ?
Se2 O5 1.805(6) . ?
Se2 O6 1.665(6) . ?
Se2 O7 1.680(7) . ?
Ag2 O2 2.398(8) 1_565 ?
Ag2 O6 2.347(7) 2_566 ?
Ag2 O7 2.484(5) 1_565 ?
Ag2 O7 2.833(6) 2_566 ?
Ag2 O9 2.373(6) 2_666 ?
Se3 O5 1.841(6) . ?
Se3 O8 1.663(6) . ?
Se3 O9 1.636(7) . ?

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 Cd1 O1 72.0(2) 2_566 . ?
O1 Cd1 O6 84.0(2) 2_566 . ?
O3 Cd1 O1 157.1(2) 2_666 2_566 ?
O3 Cd1 O1 91.3(2) 2_666 . ?
O3 Cd1 O6 81.1(2) 2_666 . ?
O3 Cd1 O7 102.6(3) 2_666 1_565 ?
O3 Cd1 O8 89.0(2) 2_666 2_667 ?
O6 Cd1 O1 92.3(2) . . ?
O7 Cd1 O1 89.0(2) 1_565 . ?
O7 Cd1 O1 92.9(2) 1_565 2_566 ?
O7 Cd1 O6 176.0(2) 1_565 . ?
O7 Cd1 O8 100.9(2) 1_565 2_667 ?
O8 Cd1 O1 104.7(2) 2_667 2_566 ?
O8 Cd1 O1 169.8(2) 2_667 . ?
O8 Cd1 O6 77.6(2) 2_667 . ?
O4 Ag1 O6 141.8(2) 2_666 2_667 ?
O4 Ag1 O8 144.8(2) 2_666 . ?
O4 Ag1 O9 85.0(2) 2_666 . ?
O4 Ag1 O9 71.3(2) 2_666 2_767 ?
O6 Ag1 O9 82.20(19) 2_667 2_767 ?
O6 Ag1 O9 121.94(19) 2_667 . ?
O8 Ag1 O6 69.1(2) . 2_667 ?
O8 Ag1 O9 59.9(2) . . ?
O8 Ag1 O9 107.9(2) . 2_767 ?
O9 Ag1 O9 88.4(2) . 2_767 ?
O2 S1 O1 109.2(3) . . ?
O2 S1 O3 112.0(4) . . ?
O2 S1 O4 109.7(4) . . ?
O3 S1 O1 106.5(4) . . ?
O3 S1 O4 111.0(4) . . ?
O4 S1 O1 108.2(3) . . ?
Cd1 O1 Cd1 108.0(2) 2_566 . ?
Cd1 O1 Ag2 94.4(2) 2_566 . ?
Cd1 O1 Ag2 90.8(2) . . ?
S1 O1 Cd1 122.7(3) . 2_566 ?
S1 O1 Cd1 121.0(3) . . ?
S1 O1 Ag2 111.7(3) . . ?
O6 Se2 O5 97.9(3) . . ?
O6 Se2 O7 100.0(3) . . ?
O7 Se2 O5 95.9(3) . . ?
O2 Ag2 O1 141.3(2) 1_565 . ?
O2 Ag2 O7 82.0(2) 1_565 1_565 ?
O2 Ag2 O7 87.6(2) 1_565 2_566 ?
O6 Ag2 O1 71.55(19) 2_566 . ?
O6 Ag2 O2 144.8(2) 2_566 1_565 ?
O6 Ag2 O7 58.4(2) 2_566 2_566 ?
O6 Ag2 O7 102.4(2) 2_566 1_565 ?
O6 Ag2 O9 96.7(2) 2_566 2_666 ?
O7 Ag2 O1 120.53(19) 2_566 . ?
O7 Ag2 O1 74.77(19) 1_565 . ?
O7 Ag2 O7 86.04(19) 1_565 2_566 ?
O9 Ag2 O1 89.4(2) 2_666 . ?
O9 Ag2 O2 95.8(2) 2_666 1_565 ?
O9 Ag2 O7 124.3(2) 2_666 2_566 ?
O9 Ag2 O7 149.6(2) 2_666 1_565 ?
S1 O2 Ag2 122.0(4) . 1_545 ?
O8 Se3 O5 95.5(3) . . ?
O9 Se3 O5 101.1(3) . . ?
O9 Se3 O8 101.8(3) . . ?
S1 O3 Cd1 130.5(4) . 2_666 ?
S1 O4 Ag1 114.7(4) . 2_666 ?
Se2 O5 Se3 122.0(4) . . ?
Cd1 O6 Ag2 110.0(2) . 2_566 ?
Se2 O6 Cd1 126.7(4) . . ?
Se2 O6 Ag2 110.5(3) . 2_566 ?
Cd1 O7 Ag2 105.3(2) 1_545 1_545 ?
Se2 O7 Cd1 130.9(3) . 1_545 ?
Se2 O7 Ag2 107.5(3) . 1_545 ?
Cd1 O8 Ag1 108.6(3) 2_667 . ?
Se3 O8 Cd1 127.1(3) . 2_667 ?
Se3 O8 Ag1 103.7(3) . . ?
Ag2 O9 Ag1 133.9(3) 2_666 . ?
Se3 O9 Ag1 94.6(3) . . ?
Se3 O9 Ag2 128.4(4) . 2_666 ?

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
O1 S1 O2 Ag2 84.2(4) . . . 1_545 ?
O1 S1 O3 Cd1 150.0(4) . . . 2_666 ?
O1 S1 O4 Ag1 114.3(4) . . . 2_666 ?
O2 S1 O1 Cd1 -91.0(4) . . . 2_566 ?
O2 S1 O1 Cd1 53.4(5) . . . . ?
O2 S1 O1 Ag2 158.3(3) . . . . ?
O2 S1 O3 Cd1 30.7(5) . . . 2_666 ?
O2 S1 O4 Ag1 -126.6(4) . . . 2_666 ?
O3 S1 O1 Cd1 147.8(4) . . . 2_566 ?
O3 S1 O1 Cd1 -67.8(5) . . . . ?
O3 S1 O1 Ag2 37.2(4) . . . . ?
O3 S1 O2 Ag2 -158.1(4) . . . 1_545 ?
O3 S1 O4 Ag1 -2.3(5) . . . 2_666 ?
O4 S1 O1 Cd1 172.8(4) . . . . ?
O4 S1 O1 Cd1 28.4(5) . . . 2_566 ?
O4 S1 O1 Ag2 -82.3(4) . . . . ?
O4 S1 O2 Ag2 -34.3(5) . . . 1_545 ?
O4 S1 O3 Cd1 -92.3(5) . . . 2_666 ?
O5 Se2 O6 Cd1 125.9(4) . . . . ?
O5 Se2 O6 Ag2 -96.7(3) . . . 2_566 ?
O5 Se2 O7 Cd1 -37.1(5) . . . 1_545 ?
O5 Se2 O7 Ag2 -167.0(3) . . . 1_545 ?
O5 Se3 O8 Cd1 131.2(5) . . . 2_667 ?
O5 Se3 O8 Ag1 -102.3(3) . . . . ?
O5 Se3 O9 Ag1 97.8(3) . . . . ?
O5 Se3 O9 Ag2 -64.2(5) . . . 2_666 ?
O6 Se2 O5 Se3 -106.5(4) . . . . ?
O6 Se2 O7 Cd1 -136.3(4) . . . 1_545 ?
O6 Se2 O7 Ag2 93.9(3) . . . 1_545 ?
O7 Se2 O5 Se3 152.5(4) . . . . ?
O7 Se2 O6 Cd1 -136.6(4) . . . . ?
O7 Se2 O6 Ag2 0.8(3) . . . 2_566 ?
O8 Se3 O5 Se2 106.6(4) . . . . ?
O8 Se3 O9 Ag1 -0.3(3) . . . . ?
O8 Se3 O9 Ag2 -162.3(4) . . . 2_666 ?
O9 Se3 O5 Se2 3.4(5) . . . . ?
O9 Se3 O8 Cd1 -126.2(5) . . . 2_667 ?
O9 Se3 O8 Ag1 0.4(4) . . . . ?


_olex2_submission_original_sample_id 'Ag2Cd(Se2O5)(Se0.3S0.7O4) '
_olex2_submission_special_instructions 'No special instructions were received'
