Pb<sub>2</sub>(SeO<sub>3</sub>)(SiF<sub>6</sub>): the first selenite fluorosilicate with a wide bandgap and large birefringence achieved through perfluorinated group modification.
Li, Peng-Fei; Hu, Chun-Li; Mao, Jiang-Gao; Kong, Fang; Chemical science 15 (2024) 7104–7110; doi:10.1039/d4sc01376j

data_1571399
_publ_section_title
;
 Pb<sub>2</sub>(SeO<sub>3</sub>)(SiF<sub>6</sub>): the first selenite
 fluorosilicate with a wide bandgap and large birefringence achieved
 through perfluorinated group modification.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              7104
_journal_page_last               7110
_journal_paper_doi               10.1039/d4sc01376j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'F6 O3 Pb2 Se Si'
_chemical_formula_sum            'F6 O3 Pb2 Se Si'
_chemical_formula_weight         683.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-21 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8153(4)
_cell_length_b                   5.4470(2)
_cell_length_c                   9.6098(3)
_cell_measurement_reflns_used    8344
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.1570
_cell_measurement_theta_min      2.5410
_cell_volume                     723.16(4)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8697
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    51.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18765
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    6.277
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       0.00189(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         711
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0236P)^2^+5.4948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0465
_reflns_Friedel_coverage         0.000
_reflns_number_gt                693
_reflns_number_total             711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01376j2.cif
_cod_data_source_block           725k23
_cod_depositor_comments          'Adding full bibliography for 1571399.cif.'
_cod_database_code               1571399
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.104
_shelx_estimated_absorpt_t_min   0.063
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(F3) \\sim Ueq, Uanis(Si1) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
Uanis(Si1) \\sim Ueq: with sigma of 0.000001 and sigma for terminal atoms of
0.000002
Uanis(O1) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
Uanis(O2) \\sim Ueq: with sigma of 0.00001 and sigma for terminal atoms of
0.00002
;
_shelx_res_checksum              71800
_olex2_submission_special_instructions 'No special instructions were received'