Ca(BF~4~)~2~.<i>x</i>H~2~O redefined from powder diffraction as hydrogen-bonded Ca(H~2~O)~4~(BF~4~)~2~ ribbons
Armel Le Bail; Acta Crystallographica, Section C 81 (2025) 338–341; doi:10.1107/S2053229625004395

data_2023519
_publ_section_title
;
 Ca(BF~4~)~2~.<i>x</i>H~2~O redefined from powder diffraction as
 hydrogen-bonded Ca(H~2~O)~4~(BF~4~)~2~ ribbons
;
_journal_coeditor_code           VX3013
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              338
_journal_page_last               341
_journal_paper_doi               10.1107/S2053229625004395
_journal_volume                  81
_journal_year                    2025
_chemical_compound_source        'commercial, Alfa Aesar'
_chemical_formula_iupac          'Ca (B F4)2 .4H2 O'
_chemical_formula_moiety         'B F4, B F4, 4(H2 O), Ca'
_chemical_formula_structural     Ca(H2O)4(BF4)2
_chemical_formula_sum            'B2 Ca F8 H8 O4'
_chemical_formula_weight         285.76
_chemical_name_common            'Calcium bi-tetrafluoroborate tetrahydrate'
_chemical_name_systematic
;
Calcium bis(tetrafluoroborate) tetrahydrate
Ca(BF~4~)~2~.<i>x</i>H~2~O
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.439(3)
_cell_angle_beta                 89.579(3)
_cell_angle_gamma                88.625(2)
_cell_formula_units_Z            2
_cell_length_a                   5.5192(3)
_cell_length_b                   7.6756(3)
_cell_length_c                   11.6518(5)
_cell_measurement_temperature    293
_cell_volume                     481.65(4)
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
FULLPROF (Rodr\'iguez-Carvajal, 1993)
;
_computing_structure_solution
;
McMaille (Le Bail, 2004) and ESPOIR (Le Bail, 2001
;
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Siemens D501'
_diffrn_measurement_method       diffractometer
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    6.888
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             284
_pd_block_diffractogram_id       Ca(BF4)2-xH2O
_pd_char_colour                  white
_pd_char_particle_morphology     'fine powder'
_pd_instr_location               'Le Mans, France'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        5251
_pd_meas_scan_method             step
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        109.8169
_pd_proc_2theta_range_min        4.8169
_pd_proc_info_excluded_regions   'from 13.18 to 13.70 2-theta'
_pd_proc_ls_background_function  manual
_pd_proc_ls_pref_orient_corr     '(011) direction, p = 0.939(3)'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        6.2134
_pd_proc_ls_prof_wR_expected     1.9733
_pd_proc_ls_prof_wR_factor       8.4193
_pd_proc_wavelength              1.540560
_pd_spec_mounting                'plate sample holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              10
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   4.267
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2831
_refine_ls_number_restraints     56
_cod_data_source_file            vx3013sup1.cif
_cod_data_source_block           I
_cod_database_code               2023519
_cod_database_fobs_code 2023519