First chiral fluorinated lead vanadate selenite Pb<sub>2</sub>(V<sub>2</sub>O<sub>4</sub>F)(VO<sub>2</sub>)(SeO<sub>3</sub>)<sub>3</sub> with five asymmetric motifs and large optical properties.
Lin, Lin; Jiang, Xingxing; Wu, Chao; Lin, Zheshuai; Huang, Zhipeng; Humphrey, Mark G.; Zhang, Chi; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7238–7245; doi:10.1039/d1dt00536g

data_7707174
_publ_section_title
;
 First chiral fluorinated lead vanadate selenite
 Pb<sub>2</sub>(V<sub>2</sub>O<sub>4</sub>F)(VO<sub>2</sub>)(SeO<sub>3</sub>)<sub>3</sub>
 with five asymmetric motifs and large optical properties.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7238
_journal_page_last               7245
_journal_paper_doi               10.1039/d1dt00536g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'F O15 Pb2 Se3 V3'
_chemical_formula_weight         1063.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-17 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2548(2)
_cell_length_b                   12.0864(5)
_cell_length_c                   21.0937(10)
_cell_measurement_reflns_used    3724
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0301
_cell_measurement_theta_min      3.3522
_cell_volume                     1339.69(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8102
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         3.352
_exptl_absorpt_coefficient_mu    35.312
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.370
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2504
_reflns_number_total             2927
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00536g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7707174.cif.'
_cod_database_code               7707174
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              51424
_shelx_hkl_checksum              47492