Bi3(SeO3)3(Se2O5)F: A Polar Bismuth Selenite Fluoride with Polyhedra of Highly Distortive Lone Pair Cations and Strong Second-Harmonic Generation Response
Chung, Jee Yoon; Jo, Hongil; Yeon, Seongbeom; Byun, Hye Ryung; You, Tae-Soo; Jang, Joon I.; Ok, Kang Min; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02167

data_4003629
_publ_section_title
;
 Bi3(SeO3)3(Se2O5)F: A Polar Bismuth Selenite Fluoride with Polyhedra of
 Highly Distortive Lone Pair Cations and Strong Second-Harmonic Generation
 Response
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02167
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'Bi3 F O14 Se5'
_chemical_formula_sum            'Bi3 F O14 Se5'
_chemical_formula_weight         1264.74
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.2854(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8852(5)
_cell_length_b                   7.2600(5)
_cell_length_c                   14.7694(9)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.98
_cell_measurement_wavelength     0.71076
_cell_volume                     732.31(9)
_computing_cell_refinement       'SAINT V8.38A integration software'
_computing_data_collection       'Bruker APEX3 software'
_computing_data_reduction        'Bruker APEX3 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'PHOTON-II CCD'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.128346
_diffrn_orient_matrix_UB_12      0.045883
_diffrn_orient_matrix_UB_13      -0.031078
_diffrn_orient_matrix_UB_21      -0.064482
_diffrn_orient_matrix_UB_22      -0.116708
_diffrn_orient_matrix_UB_23      0.0164
_diffrn_orient_matrix_UB_31      -0.028433
_diffrn_orient_matrix_UB_32      0.056979
_diffrn_orient_matrix_UB_33      0.058519
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13493
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.451
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    48.465
_exptl_absorpt_correction_T_max  0.0353
_exptl_absorpt_correction_T_min  0.0052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.034
_refine_diff_density_max         4.798
_refine_diff_density_min         -3.327
_refine_diff_density_rms         0.459
_refine_ls_abs_structure_details
;
 Flack x determined using 1613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(8)
_refine_ls_extinction_coef       0.0089(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   1.089
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3648
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+2.8749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0876
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.98
_reflns_number_gt                3609
_reflns_number_total             3648
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c02167_si_002.cif
_cod_data_source_block           Bi3(SeO3)3(Se2O5)F
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4003629
_shelx_estimated_absorpt_t_min   0.017
_shelx_estimated_absorpt_t_max   0.29
_shelx_shelxl_version_number     2018/3