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_2016138
_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          'Ba (B F4)2'
_chemical_formula_moiety         'Ba 2+, 2(B F4 -)'
_chemical_formula_sum            'B2 Ba F8'
_chemical_formula_weight         310.96
_chemical_name_systematic
;
Barium tetrafluoridoborate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 111.854(4)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.513(9)
_cell_length_b                   5.0135(13)
_cell_length_c                   4.7628(15)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.6986
_cell_measurement_theta_min      3.5065
_cell_volume                     277.3(2)
_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)
;
_database_code_amcsd             0010335
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device       'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            596
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.267
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+0.5815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                342
_reflns_number_total             342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2016138
_cod_database_fobs_code          2016138
_amcsd_formula_title             Ba(BF4)2