A new mechanism of anionic substitution in fluoride borates
Rashchenko, Sergey V.; Bekker, Tatyana B.; Bakakin, Vladimir V.; Seryotkin, Yurii V.; Kokh, Alexander E.; Gille, Peter; Popov, Arthur I.; Fedorov, Pavel P.; Journal of Applied Crystallography 46 (2013) 1081–1084; doi:10.1107/S0021889813015756

data_2300387
_publ_section_title
;
 A new mechanism of anionic substitution in fluoride borates
;
_journal_coeditor_code           nb5067
_journal_issue                   4
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1081
_journal_page_last               1084
_journal_paper_doi               10.1107/S0021889813015756
_journal_volume                  46
_journal_year                    2013
_chemical_formula_sum            'B3 Ba5 F O9'
_chemical_formula_weight         882.13
_chemical_name_systematic        'Barium Fluoride Borate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.60788(12)
_cell_length_b                   14.8299(2)
_cell_length_c                   10.28650(16)
_cell_measurement_reflns_used    12561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.7969
_cell_measurement_theta_min      1.9758
_cell_volume                     1160.57(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 2008) in WinGX v1.80.05 (Farrugia, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega   -2.00   38.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -       31.1406   77.0000 -180.0000 40

  2 omega   56.00  136.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -       31.1406  179.0000   90.0000 80

  3 omega  -41.00    1.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -       31.1406  128.0000  -65.0000 42

  4 omega   91.00  122.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -       31.1406   77.0000 -180.0000 31

  5 omega   56.00  131.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -       31.1406  179.0000  -60.0000 75

  6 omega -108.00   17.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093  -57.0000  -90.0000 125

  7 omega  -62.00   64.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093   57.0000  120.0000 126

  8 omega -131.00   11.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093  -57.0000   30.0000 142

  9 omega -119.00    8.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093  -57.0000 -180.0000 127

 10 omega  -49.00   69.00   1.0000    4.9000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093   37.0000  -60.0000 118

;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0263614000
_diffrn_orient_matrix_UB_12      -0.0355061000
_diffrn_orient_matrix_UB_13      0.0418851000
_diffrn_orient_matrix_UB_21      -0.0866981000
_diffrn_orient_matrix_UB_22      -0.0027334000
_diffrn_orient_matrix_UB_23      0.0250809000
_diffrn_orient_matrix_UB_31      -0.0219358000
_diffrn_orient_matrix_UB_32      -0.0319188000
_diffrn_orient_matrix_UB_33      -0.0487074000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22057
_diffrn_reflns_theta_full        31.87
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.0347(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+1.4282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                1875
_reflns_number_total             2020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nb5067.cif
_cod_data_source_block           shelxl
_cod_database_code               2300387
_cod_database_fobs_code          2300387