# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PbTeO4
_database_code_depnum_ccdc_archive 'CCDC 2380686'
loop_
_audit_author_name
_audit_author_address
'Matthias Weil'
;TU Wien
Austria
;
_audit_update_record             
;
2024-08-29 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'O4 Pb Te'
_chemical_formula_weight         398.79

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'
Pb Pb -3.3944 10.1111 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

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

_cell_length_a                   5.4142(4)
_cell_length_b                   4.9471(4)
_cell_length_c                   12.0437(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.603(3)
_cell_angle_gamma                90
_cell_volume                     318.07(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2157
_cell_measurement_theta_min      3.431
_cell_measurement_theta_max      38.261

_exptl_crystal_description       plate
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    8.328
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    61.861
_shelx_estimated_absorpt_T_min   0.258
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4690
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10641
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.431
_diffrn_reflns_theta_max         42.571
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1146
_reflns_number_gt                831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX-2 (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.3784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015b)'
_refine_ls_extinction_coef       0.00255(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1146
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0392
_refine_ls_wR_factor_gt          0.0349
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_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_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
Pb1 Pb 0.750000 0.24139(4) 0.500000 0.00978(6) Uani 1 2 d S T P . .
Te1 Te 0.250000 0.250000 0.750000 0.00325(5) Uani 1 2 d S . P . .
O1 O 0.3358(5) 0.1178(5) -0.1034(2) 0.0078(5) Uani 1 1 d . . . . .
O2 O 0.5227(5) 0.0504(5) -0.3028(2) 0.0071(5) 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
Pb1 O1 2.330(3) 4 ?
Pb1 O1 2.330(3) 3 ?
Pb1 O1 2.476(3) 7_655 ?
Pb1 O1 2.476(3) 8 ?
Pb1 O2 2.956(3) 5_655 ?
Pb1 O2 2.956(3) 6_656 ?
Pb1 O2 3.004(3) 2_655 ?
Pb1 O2 3.004(3) 1_556 ?
Pb1 O1 3.388(3) 3_545 ?
Pb1 O1 3.388(3) 4_545 ?
Pb1 Pb1 3.6101(3) 5_656 ?
Pb1 Pb1 3.6101(3) 5_756 ?
Te1 O1 1.867(3) 7 ?
Te1 O1 1.867(3) 1_556 ?
Te1 O2 1.966(2) 6_556 ?
Te1 O2 1.966(2) 4 ?
Te1 O2 1.968(3) 7 ?
Te1 O2 1.968(3) 1_556 ?

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 Pb1 O1 73.87(14) 4 3 ?
O1 Pb1 O1 75.58(7) 4 7_655 ?
O1 Pb1 O1 78.42(10) 3 7_655 ?
O1 Pb1 O1 78.42(10) 4 8 ?
O1 Pb1 O1 75.58(7) 3 8 ?
O1 Pb1 O1 147.33(11) 7_655 8 ?
O1 Pb1 O2 134.63(8) 4 5_655 ?
O1 Pb1 O2 94.49(8) 3 5_655 ?
O1 Pb1 O2 146.15(8) 7_655 5_655 ?
O1 Pb1 O2 56.24(8) 8 5_655 ?
O1 Pb1 O2 94.49(8) 4 6_656 ?
O1 Pb1 O2 134.63(8) 3 6_656 ?
O1 Pb1 O2 56.24(8) 7_655 6_656 ?
O1 Pb1 O2 146.15(9) 8 6_656 ?
O2 Pb1 O2 121.53(9) 5_655 6_656 ?
O1 Pb1 O2 144.94(8) 4 2_655 ?
O1 Pb1 O2 71.59(8) 3 2_655 ?
O1 Pb1 O2 91.72(8) 7_655 2_655 ?
O1 Pb1 O2 98.44(8) 8 2_655 ?
O2 Pb1 O2 55.01(5) 5_655 2_655 ?
O2 Pb1 O2 105.44(7) 6_656 2_655 ?
O1 Pb1 O2 71.59(8) 4 1_556 ?
O1 Pb1 O2 144.94(8) 3 1_556 ?
O1 Pb1 O2 98.44(8) 7_655 1_556 ?
O1 Pb1 O2 91.72(8) 8 1_556 ?
O2 Pb1 O2 105.44(7) 5_655 1_556 ?
O2 Pb1 O2 55.01(5) 6_656 1_556 ?
O2 Pb1 O2 143.34(9) 2_655 1_556 ?
O1 Pb1 O1 167.47(5) 4 3_545 ?
O1 Pb1 O1 118.66(11) 3 3_545 ?
O1 Pb1 O1 105.83(6) 7_655 3_545 ?
O1 Pb1 O1 103.86(8) 8 3_545 ?
O2 Pb1 O1 48.74(6) 5_655 3_545 ?
O2 Pb1 O1 76.70(7) 6_656 3_545 ?
O2 Pb1 O1 47.44(7) 2_655 3_545 ?
O2 Pb1 O1 95.95(6) 1_556 3_545 ?
O1 Pb1 O1 118.66(11) 4 4_545 ?
O1 Pb1 O1 167.47(5) 3 4_545 ?
O1 Pb1 O1 103.86(8) 7_655 4_545 ?
O1 Pb1 O1 105.83(6) 8 4_545 ?
O2 Pb1 O1 76.70(7) 5_655 4_545 ?
O2 Pb1 O1 48.74(6) 6_656 4_545 ?
O2 Pb1 O1 95.95(6) 2_655 4_545 ?
O2 Pb1 O1 47.44(7) 1_556 4_545 ?
O1 Pb1 O1 48.81(9) 3_545 4_545 ?
O1 Pb1 Pb1 108.21(7) 4 5_656 ?
O1 Pb1 Pb1 138.18(7) 3 5_656 ?
O1 Pb1 Pb1 143.34(6) 7_655 5_656 ?
O1 Pb1 Pb1 64.53(6) 8 5_656 ?
O2 Pb1 Pb1 53.33(5) 5_655 5_656 ?
O2 Pb1 Pb1 87.19(5) 6_656 5_656 ?
O2 Pb1 Pb1 101.42(5) 2_655 5_656 ?
O2 Pb1 Pb1 52.11(5) 1_556 5_656 ?
O1 Pb1 Pb1 63.02(5) 3_545 5_656 ?
O1 Pb1 Pb1 41.30(5) 4_545 5_656 ?
O1 Pb1 Pb1 138.18(7) 4 5_756 ?
O1 Pb1 Pb1 108.21(7) 3 5_756 ?
O1 Pb1 Pb1 64.53(6) 7_655 5_756 ?
O1 Pb1 Pb1 143.34(6) 8 5_756 ?
O2 Pb1 Pb1 87.19(5) 5_655 5_756 ?
O2 Pb1 Pb1 53.33(5) 6_656 5_756 ?
O2 Pb1 Pb1 52.11(5) 2_655 5_756 ?
O2 Pb1 Pb1 101.42(5) 1_556 5_756 ?
O1 Pb1 Pb1 41.30(5) 3_545 5_756 ?
O1 Pb1 Pb1 63.02(5) 4_545 5_756 ?
Pb1 Pb1 Pb1 97.158(11) 5_656 5_756 ?
O1 Te1 O1 180.0 7 1_556 ?
O1 Te1 O2 85.15(12) 7 6_556 ?
O1 Te1 O2 94.85(12) 1_556 6_556 ?
O1 Te1 O2 94.85(12) 7 4 ?
O1 Te1 O2 85.15(12) 1_556 4 ?
O2 Te1 O2 180.00(9) 6_556 4 ?
O1 Te1 O2 92.75(12) 7 7 ?
O1 Te1 O2 87.25(12) 1_556 7 ?
O2 Te1 O2 91.19(6) 6_556 7 ?
O2 Te1 O2 88.81(6) 4 7 ?
O1 Te1 O2 87.25(12) 7 1_556 ?
O1 Te1 O2 92.75(12) 1_556 1_556 ?
O2 Te1 O2 88.81(6) 6_556 1_556 ?
O2 Te1 O2 91.19(6) 4 1_556 ?
O2 Te1 O2 180.00(16) 7 1_556 ?
O1 Te1 Pb1 37.00(8) 7 1_455 ?
O1 Te1 Pb1 143.00(8) 1_556 1_455 ?
O2 Te1 Pb1 52.74(8) 6_556 1_455 ?
O2 Te1 Pb1 127.26(8) 4 1_455 ?
O2 Te1 Pb1 77.40(8) 7 1_455 ?
O2 Te1 Pb1 102.60(8) 1_556 1_455 ?
O1 Te1 Pb1 143.00(8) 7 7_656 ?
O1 Te1 Pb1 37.00(8) 1_556 7_656 ?
O2 Te1 Pb1 127.26(8) 6_556 7_656 ?
O2 Te1 Pb1 52.74(8) 4 7_656 ?
O2 Te1 Pb1 102.60(8) 7 7_656 ?
O2 Te1 Pb1 77.40(8) 1_556 7_656 ?
Pb1 Te1 Pb1 180.0 1_455 7_656 ?
O1 Te1 Pb1 118.91(8) 7 3_455 ?
O1 Te1 Pb1 61.09(8) 1_556 3_455 ?
O2 Te1 Pb1 130.17(8) 6_556 3_455 ?
O2 Te1 Pb1 49.83(8) 4 3_455 ?
O2 Te1 Pb1 48.41(8) 7 3_455 ?
O2 Te1 Pb1 131.59(8) 1_556 3_455 ?
Pb1 Te1 Pb1 123.072(5) 1_455 3_455 ?
Pb1 Te1 Pb1 56.928(5) 7_656 3_455 ?
O1 Te1 Pb1 61.09(8) 7 5_656 ?
O1 Te1 Pb1 118.91(8) 1_556 5_656 ?
O2 Te1 Pb1 49.83(8) 6_556 5_656 ?
O2 Te1 Pb1 130.17(8) 4 5_656 ?
O2 Te1 Pb1 131.59(8) 7 5_656 ?
O2 Te1 Pb1 48.41(8) 1_556 5_656 ?
Pb1 Te1 Pb1 56.928(5) 1_455 5_656 ?
Pb1 Te1 Pb1 123.072(5) 7_656 5_656 ?
Pb1 Te1 Pb1 180.0 3_455 5_656 ?
O1 Te1 Pb1 156.67(8) 7 3_445 ?
O1 Te1 Pb1 23.33(8) 1_556 3_445 ?
O2 Te1 Pb1 71.53(8) 6_556 3_445 ?
O2 Te1 Pb1 108.47(8) 4 3_445 ?
O2 Te1 Pb1 88.73(8) 7 3_445 ?
O2 Te1 Pb1 91.27(8) 1_556 3_445 ?
Pb1 Te1 Pb1 121.578(6) 1_455 3_445 ?
Pb1 Te1 Pb1 58.422(5) 7_656 3_445 ?
Pb1 Te1 Pb1 78.801(7) 3_455 3_445 ?
Pb1 Te1 Pb1 101.199(7) 5_656 3_445 ?
O1 Te1 Pb1 23.33(8) 7 5_666 ?
O1 Te1 Pb1 156.67(8) 1_556 5_666 ?
O2 Te1 Pb1 108.47(8) 6_556 5_666 ?
O2 Te1 Pb1 71.53(8) 4 5_666 ?
O2 Te1 Pb1 91.27(8) 7 5_666 ?
O2 Te1 Pb1 88.73(8) 1_556 5_666 ?
Pb1 Te1 Pb1 58.422(6) 1_455 5_666 ?
Pb1 Te1 Pb1 121.578(6) 7_656 5_666 ?
Pb1 Te1 Pb1 101.199(7) 3_455 5_666 ?
Pb1 Te1 Pb1 78.801(7) 5_656 5_666 ?
Pb1 Te1 Pb1 180.0 3_445 5_666 ?
Te1 O1 Pb1 138.15(13) 1_554 3_444 ?
Te1 O1 Pb1 116.01(12) 1_554 7_655 ?
Pb1 O1 Pb1 101.57(10) 3_444 7_655 ?
Te1 O1 Pb1 90.05(8) 1_554 3_454 ?
Pb1 O1 Pb1 118.66(10) 3_444 3_454 ?
Pb1 O1 Pb1 74.17(6) 7_655 3_454 ?
Te1 O1 Pb1 99.32(10) 1_554 7 ?
Pb1 O1 Pb1 73.08(7) 3_444 7 ?
Pb1 O1 Pb1 122.58(10) 7_655 7 ?
Pb1 O1 Pb1 61.46(5) 3_454 7 ?
Te1 O2 Te1 137.54(16) 4_545 1_554 ?
Te1 O2 Pb1 95.30(9) 4_545 5_655 ?
Te1 O2 Pb1 101.74(10) 1_554 5_655 ?
Te1 O2 Pb1 100.16(10) 4_545 1_554 ?
Te1 O2 Pb1 121.74(10) 1_554 1_554 ?
Pb1 O2 Pb1 74.56(7) 5_655 1_554 ?
Te1 O2 Pb1 79.01(9) 4_545 7_655 ?
Te1 O2 Pb1 72.17(8) 1_554 7_655 ?
Pb1 O2 Pb1 160.75(9) 5_655 7_655 ?
Pb1 O2 Pb1 124.41(8) 1_554 7_655 ?
Te1 O2 Pb1 157.27(12) 4_545 5_665 ?
Te1 O2 Pb1 64.38(6) 1_554 5_665 ?
Pb1 O2 Pb1 82.87(6) 5_655 5_665 ?
Pb1 O2 Pb1 57.42(4) 1_554 5_665 ?
Pb1 O2 Pb1 109.42(5) 7_655 5_665 ?
Te1 O2 Pb1 75.50(8) 4_545 3_444 ?
Te1 O2 Pb1 62.36(7) 1_554 3_444 ?
Pb1 O2 Pb1 107.61(7) 5_655 3_444 ?
Pb1 O2 Pb1 175.21(8) 1_554 3_444 ?
Pb1 O2 Pb1 53.21(4) 7_655 3_444 ?
Pb1 O2 Pb1 126.74(6) 5_665 3_444 ?
Te1 O2 Pb1 142.81(10) 4_545 1_454 ?
Te1 O2 Pb1 52.45(7) 1_554 1_454 ?
Pb1 O2 Pb1 52.38(4) 5_655 1_454 ?
Pb1 O2 Pb1 89.09(6) 1_554 1_454 ?
Pb1 O2 Pb1 124.62(7) 7_655 1_454 ?
Pb1 O2 Pb1 49.40(3) 5_665 1_454 ?
Pb1 O2 Pb1 95.60(5) 3_444 1_454 ?

_refine_diff_density_max         1.622
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.431



