New Fluoride Borate Solid‒Solution Series Ba4‒xSr3+x(BO3)4‒yF2+3y
Rashchenko, S. V.; Bekker, T. B.; Bakakin, V. V.; Seryotkin, Yu. V.; Shevchenko, V. S.; Kokh, A. E.; Stonoga, S. Yu.; Crystal Growth & Design 12 (2012) 2955–; doi:10.1021/cg3004933

data_4506372
_publ_section_title
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 New Fluoride Borate Solid--Solution Series Ba4--xSr3+x(BO3)4--yF2+3y
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_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2955
_journal_paper_doi               10.1021/cg3004933
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'B3.65 Ba3.12 F3.05 O10.95 Sr3.88'
_chemical_formula_weight         1044.78
_chemical_melting_point          1223
_chemical_name_common            'Barium Strontium Fluoride Borate'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.87255(18)
_cell_length_b                   10.87255(18)
_cell_length_c                   6.94718(11)
_cell_measurement_reflns_used    10555
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.9858
_cell_measurement_theta_min      2.1586
_cell_volume                     711.22(2)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   58.00  105.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.3125  179.0000  150.0000 47

  2 omega  -50.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.3125   70.0000    8.0000 59

  3 omega   18.00  100.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.3125   70.0000    8.0000 82

  4 omega  113.00  143.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7275  125.0000  120.0000 30

  5 omega   96.00  143.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7275  125.0000 -120.0000 47

  6 omega   32.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7275 -125.0000 -120.0000 80

  7 omega  -18.00   15.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7275  108.0000   45.0000 33

  8 omega  104.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       42.7275  125.0000   60.0000 35

  9 omega  -64.00  -22.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525  -37.0000   60.0000 42

 10 omega -146.00  -79.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525  -99.0000  120.0000 67

 11 omega -101.00    4.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525  -77.0000   90.0000 105

 12 omega -104.00    5.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525  -77.0000  -90.0000 109

 13 omega -152.00   -3.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525  -70.0000  171.0000 149

 14 omega -144.00  -81.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525 -125.0000  -60.0000 63

 15 omega -147.00    0.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525  -57.0000  -30.0000 147

 16 omega -152.00 -126.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525  -77.0000  -90.0000 26

 17 omega  -42.00   56.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525   37.0000 -150.0000 98

 18 omega  -32.00   58.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.3525   37.0000   30.0000 90
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0162264000
_diffrn_orient_matrix_UB_12      0.0315679000
_diffrn_orient_matrix_UB_13      0.0780280000
_diffrn_orient_matrix_UB_21      -0.0732165000
_diffrn_orient_matrix_UB_22      -0.0500590000
_diffrn_orient_matrix_UB_23      -0.0112724000
_diffrn_orient_matrix_UB_31      0.0068162000
_diffrn_orient_matrix_UB_32      -0.0466038000
_diffrn_orient_matrix_UB_33      0.0649201000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24018
_diffrn_reflns_theta_full        37.07
_diffrn_reflns_theta_max         37.07
_diffrn_reflns_theta_min         2.16
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35384
_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    4.879
_exptl_crystal_description       tabular
_exptl_crystal_F_000             913
_exptl_crystal_recrystallization_method 'BaSrBO3F + NaF equimolar system'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.071
_refine_diff_density_min         -3.301
_refine_diff_density_rms         0.409
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.024(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+1.2792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                1287
_reflns_number_total             1353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3004933_si_001.cif
_cod_data_source_block           all
_cod_database_code               4506372