New fluoride borate with ‘anti-zeolite’ structure: A possible link to Ba 3 (BO 3 ) 2
Rashchenko, Sergey V.; Bekker, Tatyana B.; Bakakin, Vladimir V.; Seryotkin, Yurii V.; Simonova, Ekaterina A.; Goryainov, Sergey V.; Journal of Alloys and Compounds 694 (2017) 1196–; doi:10.1016/j.jallcom.2016.10.119

data_1548109
_publ_section_title
;
 New fluoride borate with &#x2018;anti-zeolite&#x2019; structure: A
 possible link to Ba 3 (BO 3 ) 2
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              1196
_journal_paper_doi               10.1016/j.jallcom.2016.10.119
_journal_volume                  694
_journal_year                    2017
_chemical_formula_sum            'B7.25 Ba12 F2.25 O21.75'
_chemical_formula_weight         2117.20
_chemical_name_systematic        'Barium Fluoride Orthoborate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.60119(16)
_cell_length_b                   13.65014(16)
_cell_length_c                   14.87279(15)
_cell_measurement_reflns_used    19402
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6420
_cell_measurement_theta_min      2.0870
_cell_volume                     2761.25(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega   67.00  117.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       31.1406  179.0000   30.0000 50

  2 omega   59.00  106.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       31.1406  179.0000  120.0000 47

  3 omega   56.00  136.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       31.1406  179.0000  -90.0000 80

  4 omega  -26.00   21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       31.1406  104.0000  -57.0000 47

  5 omega -132.00   17.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093  -57.0000 -120.0000 149

  6 omega  -33.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093   37.0000  120.0000 102

  7 omega  -88.00   16.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093  -57.0000  120.0000 104

  8 omega -129.00 -103.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093  -57.0000  120.0000 26

  9 omega  -30.00   54.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093   37.0000    0.0000 84

 10 omega  -26.00   71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093   57.0000 -120.0000 97

 11 omega -119.00   17.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -31.6093  -77.0000   30.0000 136

;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0267354000
_diffrn_orient_matrix_UB_12      0.0418011000
_diffrn_orient_matrix_UB_13      0.0143089000
_diffrn_orient_matrix_UB_21      0.0206370000
_diffrn_orient_matrix_UB_22      -0.0045803000
_diffrn_orient_matrix_UB_23      0.0435939000
_diffrn_orient_matrix_UB_31      0.0397223000
_diffrn_orient_matrix_UB_32      0.0305300000
_diffrn_orient_matrix_UB_33      -0.0130367000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54570
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.881
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    16.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    5.093
_exptl_crystal_description       chip
_exptl_crystal_F_000             3610
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.919
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       0.000143(14)
_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   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4827
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0242P)^2^+38.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3875
_reflns_number_total             4827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Ba3B2O6.CIF
_cod_data_source_block           shelx
_cod_original_cell_volume        2761.26(5)
_cod_database_code               1548109
_shelxl_version_number           2014/6
_shelx_res_checksum              65347
_shelx_hkl_checksum              72489