PbTeB<sub>4</sub>O<sub>9</sub>: a lead tellurium borate with unprecedented fundamental building block [B<sub>4</sub>O<sub>10</sub>] and large birefringence.
Zhang, Ruonan; Tudi, Abudukadi; Yang, Xia; Wang, Xuping; Yang, Zhihua; Han, Shujuan; Pan, Shilie; Chemical communications (Cambridge, England) 60 (2024) 340–343; doi:10.1039/d3cc05382b

data_7132415
_publ_section_title
;
 PbTeB<sub>4</sub>O<sub>9</sub>: a lead tellurium borate with
 unprecedented fundamental building block [B<sub>4</sub>O<sub>10</sub>]
 and large birefringence.
;
_journal_issue                   3
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              340
_journal_page_last               343
_journal_paper_doi               10.1039/d3cc05382b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'B4 O9 Pb Te'
_chemical_formula_sum            'B4 O9 Pb Te'
_chemical_formula_weight         522.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2023-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-10-22 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                70.105(2)
_cell_angle_beta                 78.877(2)
_cell_angle_gamma                61.726(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5740(3)
_cell_length_b                   6.7445(3)
_cell_length_c                   9.8903(5)
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      3.711
_cell_volume                     362.88(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10162
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.191
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    27.215
_exptl_absorpt_correction_T_max  0.2632
_exptl_absorpt_correction_T_min  0.1494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1424 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.5676. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.778
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       0.0048(5)
_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 2018)'
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0214
_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/[\s^2^(Fo^2^)+(0.0117P)^2^+1.1222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1577
_reflns_number_total             1639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05382b2.cif
_cod_data_source_block           1212_a
_cod_depositor_comments          'Adding full bibliography for 7132415.cif.'
_cod_original_cell_volume        362.89(3)
_cod_database_code               7132415
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.332
_shelx_estimated_absorpt_t_min   0.091
_olex2_refinement_description
;
;
_shelx_res_checksum              20691
_shelx_hkl_checksum              94562
_olex2_submission_special_instructions 'No special instructions were received'