Low-temperature modification of Ba(BF4)2(H2O)3
Goreshnik, Evgeny; Vakulka, Andrii; Tavčar, Gašper; IUCrData 8 (2023) x230488–; doi:10.1107/S2414314623004881

data_1569377
_publ_section_title
;
 Low-temperature modification of Ba(BF4)2(H2O)3
;
_journal_coeditor_code           WM4190
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x230488
_journal_paper_doi               10.1107/S2414314623004881
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'Ba (B F4 )2 (H2 O )32(B F4), 3(H2 O), Ba'
_chemical_formula_moiety         '2(B F4), 3(H2 O), Ba'
_chemical_formula_sum            'B2 Ba F8 H6 O3'
_chemical_formula_weight         365.01
_chemical_name_systematic
;
Barium bis(tetrafluoridoborate) trihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.295(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0550(4)
_cell_length_b                   7.1706(3)
_cell_length_c                   9.4182(6)
_cell_measurement_reflns_used    5692
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.2310
_cell_measurement_theta_min      3.0250
_cell_volume                     449.69(5)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
DIAMOND (Putz et al., 2023)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2386
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.644
_diffrn_reflns_theta_min         2.291
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.526
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.696
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.050
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0656P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2212
_reflns_number_total             2386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4190.cif
_cod_data_source_block           I
_cod_original_cell_volume        449.68(5)
_cod_database_code               1569377
_shelx_hkl_checksum              9472
_shelx_res_checksum              52549
_shelxl_version_number           2016/6