High-pressure synthesis and crystal structure analysis of PbTeO<sub>4</sub>, a UV transparent material.
Hladik, Michael; Penz, Armin; Purtscher, Felix R. S.; Hofer, Thomas S.; Heymann, Gunter; Weil, Matthias; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19214–19225; doi:10.1039/d4dt02697g

data_7717323
_publ_section_title
;
 High-pressure synthesis and crystal structure analysis of
 PbTeO<sub>4</sub>, a UV transparent material.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19214
_journal_page_last               19225
_journal_paper_doi               10.1039/d4dt02697g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'O4 Pb Te'
_chemical_formula_weight         398.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-29 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.603(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4142(4)
_cell_length_b                   4.9471(4)
_cell_length_c                   12.0437(11)
_cell_measurement_reflns_used    2157
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      38.261
_cell_measurement_theta_min      3.431
_cell_volume                     318.07(5)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX-2 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10641
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.571
_diffrn_reflns_theta_min         3.431
_exptl_absorpt_coefficient_mu    61.861
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.4690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    8.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.622
_refine_diff_density_min         -2.432
_refine_diff_density_rms         0.431
_refine_ls_extinction_coef       0.00255(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0259
_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/[\s^2^(Fo^2^)+1.3784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                831
_reflns_number_total             1146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02697g2.cif
_cod_data_source_block           PbTeO4
_cod_depositor_comments          'Adding full bibliography for 7717323.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7717323
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.258
_shelx_estimated_absorpt_t_max   0.747
_shelx_res_checksum              99957
_shelx_hkl_checksum              25481