Strontium tetrafluoridoborate and barium tetrafluoridoborate
Bunic̆, Tina; Tavc̆ar, Gas̆per; Goreshnik, Evgeny; Z̆emva, Boris; Acta Crystallographica Section C 63 (2007) i75–i76; doi:10.1107/S0108270107036864

data_2016139
_publ_section_title
;
 Strontium tetrafluoridoborate and barium tetrafluoridoborate
;
_journal_coeditor_code           FA3102
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i75
_journal_page_last               i76
_journal_paper_doi               10.1107/S0108270107036864
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Sr (B F4)2'
_chemical_formula_moiety         'Sr 2+, 2(B F4 -)'
_chemical_formula_sum            'B2 F8 Sr'
_chemical_formula_weight         261.24
_chemical_name_systematic
;
Strontium tetrafluoridoborate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   9.121(7)
_cell_length_b                   8.714(6)
_cell_length_c                   13.180(9)
_cell_measurement_reflns_used    77
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.6986
_cell_measurement_theta_min      1.5450
_cell_volume                     1047.6(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 1999)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Diamond (Pennington, 1999)'
_computing_publication_material
;
WinGX (Version 1.70; Farrugia, 1999) and enCIFer (Version 1.2; Allen
<i>et al.</i>,  2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1993) and
TeXsan (Molecular Structure Corporation, 1999)
;
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device
;
Rigaku Mercury CCD (2 \\times 2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4207
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    10.405
_exptl_absorpt_correction_T_max  0.5950
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing; 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.113
_refine_diff_density_min         -1.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0951P)^2^+10.4343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                1132
_reflns_number_total             1253
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3102.cif
_cod_data_source_block           II
_cod_database_code               2016139
_cod_database_fobs_code          2016139