Be2BO3F: A Phase of Beryllium Fluoride Borate Derived from KBe2BO3F2 with Short UV Absorption Edge.
Guo, Shu; Liu, Lijuan; Xia, Mingjun; Kang, Lei; Huang, Qian; Li, Chao; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian; Inorganic chemistry 55 (2016) 6586–6591; doi:10.1021/acs.inorgchem.6b00755

data_4347898
_publ_section_title
;
 Be2BO3F: A Phase of Beryllium Fluoride Borate Derived from KBe2BO3F2 with
 Short UV Absorption Edge.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6586
_journal_page_last               6591
_journal_paper_doi               10.1021/acs.inorgchem.6b00755
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'B3 O9, 3(F), 6(Be)'
_chemical_formula_sum            'B3 Be6 F3 O9'
_chemical_formula_weight         287.4929
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   constr
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   4.4426(6)
_cell_length_b                   4.4426(6)
_cell_length_c                   24.956(5)
_cell_measurement_reflns_used    427
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      1.000
_cell_measurement_theta_min      0.817
_cell_volume                     426.56(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            896
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         4.90
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.1879P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                121
_reflns_number_total             126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00755_si_001.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      R-3C
_cod_database_code               4347898