# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Y2(Te4O10)(SO4)
_database_code_depnum_ccdc_archive 'CCDC 2032280'
loop_
_audit_author_name
_audit_author_address
'PengFei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou,
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O14 S Te4 Y2'
_chemical_formula_weight         944.28

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   6.8140(3)
_cell_length_b                   9.3229(3)
_cell_length_c                   9.8640(4)
_cell_angle_alpha                89.835(3)
_cell_angle_beta                 72.490(3)
_cell_angle_gamma                88.200(3)
_cell_volume                     597.28(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6104
_cell_measurement_theta_min      4.0680
_cell_measurement_theta_max      60.3350

_exptl_crystal_description       Cluster
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    19.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.31825
_exptl_absorpt_correction_T_max  1.00000
_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  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12848
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2225
_reflns_number_gt                1954
_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)+(0.0961P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2225
_refine_ls_number_parameters     190
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.989
_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
Te1 Te 0.42967(11) 0.13547(8) 0.36102(7) 0.0114(2) Uani 1 1 d . . .
Y1 Y 0.13040(15) 0.69713(10) 0.91953(10) 0.0050(3) Uani 1 1 d U . .
O1 O 0.2300(11) 0.2819(8) 0.3826(9) 0.0166(17) Uani 1 1 d . . .
Y2 Y 0.74269(15) 0.52457(11) 0.78068(10) 0.0052(3) Uani 1 1 d . . .
Te2 Te 0.55436(10) 0.80394(7) 1.04327(7) 0.0098(2) Uani 1 1 d . . .
O2 O 0.5795(12) 0.2419(9) 0.4598(8) 0.0204(19) Uani 1 1 d . . .
Te3 Te 0.26387(10) 0.39649(8) 0.71310(7) 0.0105(2) Uani 1 1 d . . .
O3 O 0.5608(12) 0.1804(9) 0.1738(8) 0.0193(18) Uani 1 1 d . . .
O4 O 0.7787(11) 0.6939(8) 0.9360(8) 0.0128(17) Uani 1 1 d . . .
Te4 Te -0.12443(11) 1.24714(7) 1.45988(7) 0.0104(2) Uani 1 1 d . . .
O5 O 0.3638(12) 0.6611(8) 1.0576(8) 0.0160(17) Uani 1 1 d . . .
O6 O 0.6037(12) 0.7665(8) 1.2229(8) 0.0171(17) Uani 1 1 d . . .
S1 S 0.0196(4) 0.9524(3) 1.2183(3) 0.0143(6) Uani 1 1 d . . .
O7 O 0.4015(11) 0.5280(8) 0.7904(8) 0.0136(16) Uani 1 1 d . . .
O8 O 0.0222(11) 0.4243(8) 0.8665(8) 0.0137(16) Uani 1 1 d . . .
O9 O -0.0847(11) 1.3764(8) 1.3095(8) 0.0122(16) Uani 1 1 d . . .
O10 O -0.1796(13) 1.3834(10) 1.5993(9) 0.027(2) Uani 1 1 d . . .
O11 O 0.0294(13) 0.8814(8) 1.0849(8) 0.0174(18) Uani 1 1 d . . .
O12 O -0.0809(14) 1.0962(8) 1.2181(8) 0.021(2) Uani 1 1 d . . .
O13 O -0.0982(14) 0.8726(10) 1.3403(9) 0.026(2) Uani 1 1 d . . .
O14 O 0.2311(12) 0.9718(10) 1.2253(10) 0.029(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
Te1 O3 1.847(8) . ?
Te1 O1 1.863(7) . ?
Te1 O2 1.909(8) . ?
Y1 O11 2.314(7) . ?
Y1 O4 2.354(7) 1_455 ?
Y1 O3 2.358(8) 2_666 ?
Y1 O8 2.357(8) 2_567 ?
Y1 O5 2.401(8) . ?
Y1 O12 2.426(8) 2_577 ?
Y1 O7 2.436(8) . ?
Y1 O9 2.473(7) 2_577 ?
Y1 O8 2.765(8) . ?
Y1 Te3 3.4041(11) . ?
Y1 Te2 3.6244(11) . ?
Y1 Y2 3.7283(13) 1_455 ?
O1 Te4 2.336(8) 1_544 ?
O1 Y2 2.389(8) 2_666 ?
Y2 O10 2.148(8) 1_644 ?
Y2 O4 2.272(7) . ?
Y2 O7 2.297(7) . ?
Y2 O5 2.331(8) 2_667 ?
Y2 O1 2.389(8) 2_666 ?
Y2 O9 2.441(7) 2_677 ?
Y2 O8 2.464(7) 1_655 ?
Y2 Te3 3.5771(12) 1_655 ?
Y2 Te2 3.6011(12) . ?
Y2 Y1 3.7283(13) 1_655 ?
Y2 Y1 3.8930(14) 2_667 ?
Te2 O4 1.855(7) . ?
Te2 O5 1.864(8) . ?
Te2 O6 1.929(8) . ?
Te2 O3 2.495(8) 2_666 ?
O2 Te4 2.020(8) 1_644 ?
Te3 O7 1.863(7) . ?
Te3 O8 1.883(7) . ?
Te3 O6 1.943(8) 2_667 ?
Te3 O9 2.454(7) 2_577 ?
Te3 Y2 3.5771(12) 1_455 ?
O3 Y1 2.358(8) 2_666 ?
O3 Te2 2.495(8) 2_666 ?
O4 Y1 2.354(7) 1_655 ?
Te4 O10 1.821(8) . ?
Te4 O9 1.870(8) . ?
Te4 O2 2.020(8) 1_466 ?
Te4 O1 2.336(8) 1_566 ?
O5 Y2 2.331(8) 2_667 ?
O6 Te3 1.943(8) 2_667 ?
S1 O13 1.448(9) . ?
S1 O11 1.456(8) . ?
S1 O14 1.480(8) . ?
S1 O12 1.487(8) . ?
O8 Y1 2.357(8) 2_567 ?
O8 Y2 2.464(7) 1_455 ?
O9 Y2 2.441(7) 2_677 ?
O9 Te3 2.454(7) 2_577 ?
O9 Y1 2.473(7) 2_577 ?
O10 Y2 2.148(8) 1_466 ?
O12 Y1 2.426(8) 2_577 ?

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
O3 Te1 O1 93.5(4) . . ?
O3 Te1 O2 102.1(4) . . ?
O1 Te1 O2 92.5(3) . . ?
O11 Y1 O4 84.5(3) . 1_455 ?
O11 Y1 O3 86.6(3) . 2_666 ?
O4 Y1 O3 145.0(3) 1_455 2_666 ?
O11 Y1 O8 76.8(3) . 2_567 ?
O4 Y1 O8 75.6(3) 1_455 2_567 ?
O3 Y1 O8 134.6(3) 2_666 2_567 ?
O11 Y1 O5 78.1(3) . . ?
O4 Y1 O5 142.1(3) 1_455 . ?
O3 Y1 O5 67.4(3) 2_666 . ?
O8 Y1 O5 67.9(3) 2_567 . ?
O11 Y1 O12 75.7(3) . 2_577 ?
O4 Y1 O12 76.4(3) 1_455 2_577 ?
O3 Y1 O12 68.7(3) 2_666 2_577 ?
O8 Y1 O12 142.2(3) 2_567 2_577 ?
O5 Y1 O12 129.6(3) . 2_577 ?
O11 Y1 O7 147.8(3) . . ?
O4 Y1 O7 127.1(2) 1_455 . ?
O3 Y1 O7 70.7(3) 2_666 . ?
O8 Y1 O7 102.8(3) 2_567 . ?
O5 Y1 O7 72.3(3) . . ?
O12 Y1 O7 114.3(3) 2_577 . ?
O11 Y1 O9 139.5(3) . 2_577 ?
O4 Y1 O9 69.2(2) 1_455 2_577 ?
O3 Y1 O9 97.5(3) 2_666 2_577 ?
O8 Y1 O9 122.4(3) 2_567 2_577 ?
O5 Y1 O9 140.5(3) . 2_577 ?
O12 Y1 O9 68.6(3) 2_577 2_577 ?
O7 Y1 O9 68.2(2) . 2_577 ?
O11 Y1 O8 141.0(3) . . ?
O4 Y1 O8 69.4(2) 1_455 . ?
O3 Y1 O8 131.2(3) 2_666 . ?
O8 Y1 O8 69.0(3) 2_567 . ?
O5 Y1 O8 104.9(2) . . ?
O12 Y1 O8 122.4(2) 2_577 . ?
O7 Y1 O8 61.6(2) . . ?
O9 Y1 O8 56.6(2) 2_577 . ?
O11 Y1 Te3 172.5(2) . . ?
O4 Y1 Te3 95.04(17) 1_455 . ?
O3 Y1 Te3 97.9(2) 2_666 . ?
O8 Y1 Te3 95.78(19) 2_567 . ?
O5 Y1 Te3 98.06(19) . . ?
O12 Y1 Te3 111.47(18) 2_577 . ?
O7 Y1 Te3 32.09(17) . . ?
O9 Y1 Te3 46.06(17) 2_577 . ?
O8 Y1 Te3 33.55(15) . . ?
O11 Y1 Te2 68.9(2) . . ?
O4 Y1 Te2 152.55(17) 1_455 . ?
O3 Y1 Te2 43.14(19) 2_666 . ?
O8 Y1 Te2 91.57(18) 2_567 . ?
O5 Y1 Te2 27.59(18) . . ?
O12 Y1 Te2 102.1(2) 2_577 . ?
O7 Y1 Te2 78.97(17) . . ?
O9 Y1 Te2 136.46(17) 2_577 . ?
O8 Y1 Te2 128.89(16) . . ?
Te3 Y1 Te2 110.53(3) . . ?
O11 Y1 Y2 120.0(2) . 1_455 ?
O4 Y1 Y2 35.57(17) 1_455 1_455 ?
O3 Y1 Y2 137.41(19) 2_666 1_455 ?
O8 Y1 Y2 86.29(19) 2_567 1_455 ?
O5 Y1 Y2 144.89(19) . 1_455 ?
O12 Y1 Y2 85.4(2) 2_577 1_455 ?
O7 Y1 Y2 91.88(17) . 1_455 ?
O9 Y1 Y2 40.33(17) 2_577 1_455 ?
O8 Y1 Y2 41.36(15) . 1_455 ?
Te3 Y1 Y2 60.00(2) . 1_455 ?
Te2 Y1 Y2 169.92(4) . 1_455 ?
Te1 O1 Te4 124.3(4) . 1_544 ?
Te1 O1 Y2 123.6(4) . 2_666 ?
Te4 O1 Y2 102.2(3) 1_544 2_666 ?
O10 Y2 O4 159.6(3) 1_644 . ?
O10 Y2 O7 91.0(3) 1_644 . ?
O4 Y2 O7 107.3(3) . . ?
O10 Y2 O5 93.6(3) 1_644 2_667 ?
O4 Y2 O5 98.0(3) . 2_667 ?
O7 Y2 O5 81.7(3) . 2_667 ?
O10 Y2 O1 87.0(3) 1_644 2_666 ?
O4 Y2 O1 85.6(3) . 2_666 ?
O7 Y2 O1 85.1(3) . 2_666 ?
O5 Y2 O1 166.8(3) 2_667 2_666 ?
O10 Y2 O9 88.6(3) 1_644 2_677 ?
O4 Y2 O9 71.1(3) . 2_677 ?
O7 Y2 O9 149.9(3) . 2_677 ?
O5 Y2 O9 128.4(3) 2_667 2_677 ?
O1 Y2 O9 64.8(3) 2_666 2_677 ?
O10 Y2 O8 92.8(3) 1_644 1_655 ?
O4 Y2 O8 76.4(3) . 1_655 ?
O7 Y2 O8 148.8(3) . 1_655 ?
O5 Y2 O8 67.2(3) 2_667 1_655 ?
O1 Y2 O8 126.0(3) 2_666 1_655 ?
O9 Y2 O8 61.2(2) 2_677 1_655 ?
O10 Y2 Te3 71.3(2) 1_644 1_655 ?
O4 Y2 Te3 92.03(19) . 1_655 ?
O7 Y2 Te3 159.56(19) . 1_655 ?
O5 Y2 Te3 89.25(19) 2_667 1_655 ?
O1 Y2 Te3 103.40(18) 2_666 1_655 ?
O9 Y2 Te3 43.18(18) 2_677 1_655 ?
O8 Y2 Te3 29.63(17) 1_655 1_655 ?
O10 Y2 Te2 168.0(3) 1_644 . ?
O4 Y2 Te2 26.17(18) . . ?
O7 Y2 Te2 81.13(19) . . ?
O5 Y2 Te2 94.22(19) 2_667 . ?
O1 Y2 Te2 83.34(19) 2_666 . ?
O9 Y2 Te2 93.77(17) 2_677 . ?
O8 Y2 Te2 98.66(17) 1_655 . ?
Te3 Y2 Te2 117.98(3) 1_655 . ?
O10 Y2 Y1 123.9(2) 1_644 1_655 ?
O4 Y2 Y1 37.05(18) . 1_655 ?
O7 Y2 Y1 144.30(19) . 1_655 ?
O5 Y2 Y1 101.47(19) 2_667 1_655 ?
O1 Y2 Y1 89.08(19) 2_666 1_655 ?
O9 Y2 Y1 40.97(17) 2_677 1_655 ?
O8 Y2 Y1 47.87(18) 1_655 1_655 ?
Te3 Y2 Y1 55.50(2) 1_655 1_655 ?
Te2 Y2 Y1 63.21(2) . 1_655 ?
O10 Y2 Y1 105.1(3) 1_644 2_667 ?
O4 Y2 Y1 76.1(2) . 2_667 ?
O7 Y2 Y1 114.3(2) . 2_667 ?
O5 Y2 Y1 35.23(19) 2_667 2_667 ?
O1 Y2 Y1 156.39(19) 2_666 2_667 ?
O9 Y2 Y1 94.79(18) 2_677 2_667 ?
O8 Y2 Y1 35.23(17) 1_655 2_667 ?
Te3 Y2 Y1 63.17(2) 1_655 2_667 ?
Te2 Y2 Y1 86.49(3) . 2_667 ?
Y1 Y2 Y1 67.33(3) 1_655 2_667 ?
O4 Te2 O5 95.1(3) . . ?
O4 Te2 O6 95.2(3) . . ?
O5 Te2 O6 96.5(3) . . ?
O4 Te2 O3 87.3(3) . 2_666 ?
O5 Te2 O3 73.0(3) . 2_666 ?
O6 Te2 O3 169.4(3) . 2_666 ?
O4 Te2 Y2 32.7(2) . . ?
O5 Te2 Y2 67.6(2) . . ?
O6 Te2 Y2 114.5(2) . . ?
O3 Te2 Y2 63.36(19) 2_666 . ?
O4 Te2 Y1 104.6(2) . . ?
O5 Te2 Y1 36.6(2) . . ?
O6 Te2 Y1 129.3(2) . . ?
O3 Te2 Y1 40.26(18) 2_666 . ?
Y2 Te2 Y1 71.97(3) . . ?
Te1 O2 Te4 135.8(4) . 1_644 ?
O7 Te3 O8 91.2(3) . . ?
O7 Te3 O6 92.5(3) . 2_667 ?
O8 Te3 O6 101.8(3) . 2_667 ?
O7 Te3 O9 77.9(3) . 2_577 ?
O8 Te3 O9 68.9(3) . 2_577 ?
O6 Te3 O9 166.2(3) 2_667 2_577 ?
O7 Te3 Y1 44.0(2) . . ?
O8 Te3 Y1 54.3(2) . . ?
O6 Te3 Y1 119.9(2) 2_667 . ?
O9 Te3 Y1 46.53(17) 2_577 . ?
O7 Te3 Y2 108.2(2) . 1_455 ?
O8 Te3 Y2 40.3(2) . 1_455 ?
O6 Te3 Y2 134.7(2) 2_667 1_455 ?
O9 Te3 Y2 42.91(17) 2_577 1_455 ?
Y1 Te3 Y2 64.50(2) . 1_455 ?
Te1 O3 Y1 128.2(4) . 2_666 ?
Te1 O3 Te2 133.4(4) . 2_666 ?
Y1 O3 Te2 96.6(3) 2_666 2_666 ?
Te2 O4 Y2 121.1(3) . . ?
Te2 O4 Y1 131.5(3) . 1_655 ?
Y2 O4 Y1 107.4(3) . 1_655 ?
O10 Te4 O9 95.7(4) . . ?
O10 Te4 O2 93.4(4) . 1_466 ?
O9 Te4 O2 86.7(3) . 1_466 ?
O10 Te4 O1 95.0(3) . 1_566 ?
O9 Te4 O1 75.1(3) . 1_566 ?
O2 Te4 O1 160.5(3) 1_466 1_566 ?
Te2 O5 Y2 132.1(4) . 2_667 ?
Te2 O5 Y1 115.8(4) . . ?
Y2 O5 Y1 110.7(3) 2_667 . ?
Te2 O6 Te3 131.1(4) . 2_667 ?
O13 S1 O11 111.9(5) . . ?
O13 S1 O14 110.2(6) . . ?
O11 S1 O14 109.4(5) . . ?
O13 S1 O12 109.2(5) . . ?
O11 S1 O12 107.4(5) . . ?
O14 S1 O12 108.6(5) . . ?
Te3 O7 Y2 128.5(4) . . ?
Te3 O7 Y1 103.9(3) . . ?
Y2 O7 Y1 127.5(3) . . ?
Te3 O8 Y1 135.0(4) . 2_567 ?
Te3 O8 Y2 110.0(3) . 1_455 ?
Y1 O8 Y2 107.7(3) 2_567 1_455 ?
Te3 O8 Y1 92.2(3) . . ?
Y1 O8 Y1 111.0(3) 2_567 . ?
Y2 O8 Y1 90.8(2) 1_455 . ?
Te4 O9 Y2 116.5(3) . 2_677 ?
Te4 O9 Te3 131.5(4) . 2_577 ?
Y2 O9 Te3 93.9(3) 2_677 2_577 ?
Te4 O9 Y1 120.9(3) . 2_577 ?
Y2 O9 Y1 98.7(3) 2_677 2_577 ?
Te3 O9 Y1 87.4(2) 2_577 2_577 ?
Te4 O10 Y2 173.4(5) . 1_466 ?
S1 O11 Y1 153.5(5) . . ?
S1 O12 Y1 147.3(5) . 2_577 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.003
_refine_diff_density_min         -3.292
_refine_diff_density_rms         0.533
####################################################################### 
# 
# 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_Y3(TeO3)2(SO4)2(OH)(H2O)
_database_code_depnum_ccdc_archive 'CCDC 2032281'
loop_
_audit_author_name
_audit_author_address
'PengFei Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou,
China
;
_audit_update_record             
;
2020-09-16 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'H3 O16 S2 Te2 Y3'
_chemical_formula_weight         845.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.4419(6)
_cell_length_b                   15.288(2)
_cell_length_c                   7.9709(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.198(10)
_cell_angle_gamma                90.00
_cell_volume                     654.64(14)
_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    4.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    17.966
_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            5485
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         28.89
_reflns_number_total             1716
_reflns_number_gt                1467
_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)+(0.0359P)²+0.0000P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1716
_refine_ls_number_parameters     109
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0932
_refine_ls_wR_factor_gt          0.0833
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003

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
Te1 Te 0.20707(8) 0.56720(3) 0.67711(5) 0.01011(15) Uani 1 1 d . . .
Y1 Y -0.34188(17) 0.7500 0.60929(10) 0.0092(2) Uani 1 2 d S . .
S1 S -0.3616(3) 0.38414(12) 0.76356(18) 0.0084(3) Uani 1 1 d . . .
O1 O 0.4495(8) 0.6482(3) 0.7576(5) 0.0116(10) Uani 1 1 d . . .
Y2 Y -0.20055(12) 0.59936(5) 0.94232(7) 0.01024(18) Uani 1 1 d . . .
O2 O 0.1652(8) 0.5230(3) 0.8900(5) 0.0108(10) Uani 1 1 d . . .
O3 O -0.0684(9) 0.6389(4) 0.6786(6) 0.0152(11) Uani 1 1 d . . .
O4 O -0.1823(15) 0.7500 0.9136(8) 0.0253(19) Uani 1 2 d SU . .
H4A H -0.1367 0.7908 0.9841 0.030 Uiso 0.50 1 d PR . .
O5 O -0.1212(14) 0.7500 0.3829(8) 0.0203(17) Uani 1 2 d S . .
H5A H -0.0047 0.7132 0.3802 0.024 Uiso 0.50 1 d PR . .
H5B H -0.1567 0.7868 0.3027 0.024 Uiso 0.50 1 d PR . .
O6 O -0.3623(8) 0.4811(4) 0.7484(5) 0.0135(11) Uani 1 1 d . . .
O7 O -0.5584(9) 0.3585(4) 0.8585(5) 0.0157(11) Uani 1 1 d . . .
O8 O -0.4159(9) 0.3470(3) 0.5894(5) 0.0146(11) Uani 1 1 d . . .
O9 O -0.1201(9) 0.3544(4) 0.8439(6) 0.0177(11) 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
Te1 O1 1.847(5) . ?
Te1 O3 1.859(5) . ?
Te1 O2 1.874(4) . ?
Te1 Y2 3.3362(8) . ?
Te1 Y2 3.5950(8) 1_655 ?
Y1 O3 2.267(5) 4_575 ?
Y1 O3 2.267(5) . ?
Y1 O5 2.322(7) . ?
Y1 O1 2.353(5) 4_475 ?
Y1 O1 2.353(5) 1_455 ?
Y1 O8 2.404(5) 3_466 ?
Y1 O8 2.404(5) 2_456 ?
Y1 O4 2.442(6) . ?
Y1 Y2 3.5056(9) 4_575 ?
Y1 Y2 3.5056(9) . ?
S1 O9 1.441(5) . ?
S1 O7 1.460(5) . ?
S1 O8 1.485(4) . ?
S1 O6 1.487(6) . ?
O1 Y2 2.336(4) 1_655 ?
O1 Y1 2.353(5) 1_655 ?
Y2 O2 2.290(5) 3_567 ?
Y2 O7 2.307(5) 3_467 ?
Y2 O4 2.3181(12) . ?
Y2 O1 2.336(4) 1_455 ?
Y2 O9 2.344(5) 3_567 ?
Y2 O2 2.401(5) . ?
Y2 O3 2.405(5) . ?
Y2 O6 2.449(5) . ?
Y2 Te1 3.5950(8) 1_455 ?
Y2 Y2 3.7681(14) 3_567 ?
O2 Y2 2.290(5) 3_567 ?
O4 Y2 2.3181(11) 4_575 ?
O7 Y2 2.307(5) 3_467 ?
O8 Y1 2.404(5) 3_466 ?
O9 Y2 2.344(5) 3_567 ?

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 Te1 O3 97.7(2) . . ?
O1 Te1 O2 96.34(19) . . ?
O3 Te1 O2 89.5(2) . . ?
O1 Te1 Y2 101.04(14) . . ?
O3 Te1 Y2 44.80(14) . . ?
O2 Te1 Y2 44.75(15) . . ?
O1 Te1 Y2 35.00(14) . 1_655 ?
O3 Te1 Y2 124.32(15) . 1_655 ?
O2 Te1 Y2 75.17(14) . 1_655 ?
Y2 Te1 Y2 103.40(2) . 1_655 ?
O3 Y1 O3 97.0(3) 4_575 . ?
O3 Y1 O5 77.79(16) 4_575 . ?
O3 Y1 O5 77.79(16) . . ?
O3 Y1 O1 74.49(17) 4_575 4_475 ?
O3 Y1 O1 136.36(15) . 4_475 ?
O5 Y1 O1 137.83(12) . 4_475 ?
O3 Y1 O1 136.36(15) 4_575 1_455 ?
O3 Y1 O1 74.49(17) . 1_455 ?
O5 Y1 O1 137.83(12) . 1_455 ?
O1 Y1 O1 82.8(2) 4_475 1_455 ?
O3 Y1 O8 153.14(16) 4_575 3_466 ?
O3 Y1 O8 88.15(17) . 3_466 ?
O5 Y1 O8 77.59(17) . 3_466 ?
O1 Y1 O8 118.78(17) 4_475 3_466 ?
O1 Y1 O8 70.42(15) 1_455 3_466 ?
O3 Y1 O8 88.15(17) 4_575 2_456 ?
O3 Y1 O8 153.14(16) . 2_456 ?
O5 Y1 O8 77.59(17) . 2_456 ?
O1 Y1 O8 70.42(15) 4_475 2_456 ?
O1 Y1 O8 118.78(17) 1_455 2_456 ?
O8 Y1 O8 76.2(2) 3_466 2_456 ?
O3 Y1 O4 69.06(17) 4_575 . ?
O3 Y1 O4 69.06(16) . . ?
O5 Y1 O4 128.7(3) . . ?
O1 Y1 O4 67.97(17) 4_475 . ?
O1 Y1 O4 67.97(17) 1_455 . ?
O8 Y1 O4 136.46(14) 3_466 . ?
O8 Y1 O4 136.46(14) 2_456 . ?
O3 Y1 Y2 42.90(12) 4_575 4_575 ?
O3 Y1 Y2 104.57(12) . 4_575 ?
O5 Y1 Y2 120.69(11) . 4_575 ?
O1 Y1 Y2 41.43(11) 4_475 4_575 ?
O1 Y1 Y2 96.86(11) 1_455 4_575 ?
O8 Y1 Y2 159.25(12) 3_466 4_575 ?
O8 Y1 Y2 97.14(12) 2_456 4_575 ?
O4 Y1 Y2 41.22(2) . 4_575 ?
O3 Y1 Y2 104.57(12) 4_575 . ?
O3 Y1 Y2 42.90(12) . . ?
O5 Y1 Y2 120.69(11) . . ?
O1 Y1 Y2 96.86(11) 4_475 . ?
O1 Y1 Y2 41.43(11) 1_455 . ?
O8 Y1 Y2 97.14(12) 3_466 . ?
O8 Y1 Y2 159.25(12) 2_456 . ?
O4 Y1 Y2 41.22(2) . . ?
Y2 Y1 Y2 82.14(3) 4_575 . ?
O9 S1 O7 112.2(3) . . ?
O9 S1 O8 109.0(3) . . ?
O7 S1 O8 109.2(3) . . ?
O9 S1 O6 109.9(3) . . ?
O7 S1 O6 108.5(3) . . ?
O8 S1 O6 107.9(3) . . ?
Te1 O1 Y2 118.0(2) . 1_655 ?
Te1 O1 Y1 130.1(2) . 1_655 ?
Y2 O1 Y1 96.76(17) 1_655 1_655 ?
O2 Y2 O7 80.24(18) 3_567 3_467 ?
O2 Y2 O4 150.31(19) 3_567 . ?
O7 Y2 O4 80.1(2) 3_467 . ?
O2 Y2 O1 127.80(17) 3_567 1_455 ?
O7 Y2 O1 81.30(16) 3_467 1_455 ?
O4 Y2 O1 70.4(2) . 1_455 ?
O2 Y2 O9 80.73(17) 3_567 3_567 ?
O7 Y2 O9 81.65(17) 3_467 3_567 ?
O4 Y2 O9 74.5(2) . 3_567 ?
O1 Y2 O9 143.03(18) 1_455 3_567 ?
O2 Y2 O2 73.12(17) 3_567 . ?
O7 Y2 O2 146.49(15) 3_467 . ?
O4 Y2 O2 114.6(2) . . ?
O1 Y2 O2 131.36(15) 1_455 . ?
O9 Y2 O2 74.41(16) 3_567 . ?
O2 Y2 O3 134.98(17) 3_567 . ?
O7 Y2 O3 144.44(18) 3_467 . ?
O4 Y2 O3 68.9(2) . . ?
O1 Y2 O3 72.31(16) 1_455 . ?
O9 Y2 O3 105.52(17) 3_567 . ?
O2 Y2 O3 66.32(15) . . ?
O2 Y2 O6 75.70(16) 3_567 . ?
O7 Y2 O6 116.99(17) 3_467 . ?
O4 Y2 O6 133.47(19) . . ?
O1 Y2 O6 70.33(17) 1_455 . ?
O9 Y2 O6 146.29(17) 3_567 . ?
O2 Y2 O6 75.87(16) . . ?
O3 Y2 O6 76.22(17) . . ?
O2 Y2 Te1 104.31(12) 3_567 . ?
O7 Y2 Te1 170.41(13) 3_467 . ?
O4 Y2 Te1 92.3(2) . . ?
O1 Y2 Te1 101.84(11) 1_455 . ?
O9 Y2 Te1 90.68(12) 3_567 . ?
O2 Y2 Te1 33.33(10) . . ?
O3 Y2 Te1 33.00(11) . . ?
O6 Y2 Te1 72.52(11) . . ?
O2 Y2 Y1 165.17(11) 3_567 . ?
O7 Y2 Y1 104.92(13) 3_467 . ?
O4 Y2 Y1 43.96(15) . . ?
O1 Y2 Y1 41.81(12) 1_455 . ?
O9 Y2 Y1 113.57(13) 3_567 . ?
O2 Y2 Y1 105.99(10) . . ?
O3 Y2 Y1 39.91(12) . . ?
O6 Y2 Y1 89.66(11) . . ?
Te1 Y2 Y1 72.82(2) . . ?
O2 Y2 Te1 102.42(11) 3_567 1_455 ?
O7 Y2 Te1 83.56(12) 3_467 1_455 ?
O4 Y2 Te1 97.26(17) . 1_455 ?
O1 Y2 Te1 26.98(12) 1_455 1_455 ?
O9 Y2 Te1 164.11(13) 3_567 1_455 ?
O2 Y2 Te1 121.46(11) . 1_455 ?
O3 Y2 Te1 83.44(11) . 1_455 ?
O6 Y2 Te1 47.93(11) . 1_455 ?
Te1 Y2 Te1 103.40(2) . 1_455 ?
Y1 Y2 Te1 64.977(19) . 1_455 ?
O2 Y2 Y2 37.56(12) 3_567 3_567 ?
O7 Y2 Y2 115.35(13) 3_467 3_567 ?
O4 Y2 Y2 142.4(2) . 3_567 ?
O1 Y2 Y2 142.51(12) 1_455 3_567 ?
O9 Y2 Y2 74.39(13) 3_567 3_567 ?
O2 Y2 Y2 35.56(11) . 3_567 ?
O3 Y2 Y2 100.00(12) . 3_567 ?
O6 Y2 Y2 72.21(11) . 3_567 ?
Te1 Y2 Y2 67.54(2) . 3_567 ?
Y1 Y2 Y2 139.72(3) . 3_567 ?
Te1 Y2 Y2 117.60(3) 1_455 3_567 ?
Te1 O2 Y2 144.3(3) . 3_567 ?
Te1 O2 Y2 101.91(19) . . ?
Y2 O2 Y2 106.88(17) 3_567 . ?
Te1 O3 Y1 159.9(3) . . ?
Te1 O3 Y2 102.2(2) . . ?
Y1 O3 Y2 97.19(17) . . ?
Y2 O4 Y2 166.9(4) 4_575 . ?
Y2 O4 Y1 94.83(15) 4_575 . ?
Y2 O4 Y1 94.83(15) . . ?
S1 O6 Y2 133.5(2) . . ?
S1 O7 Y2 145.7(3) . 3_467 ?
S1 O8 Y1 149.1(3) . 3_466 ?
S1 O9 Y2 138.4(3) . 3_567 ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        28.89
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.319
