Ca3Be6B5O16F: the first alkaline-earth beryllium borate with fluorine anions.
Yao, Wenjiao; Xu, Tao; Jiang, Xingxing; Huang, Hongwei; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9998–10004; doi:10.1039/c4dt00775a

data_7031589
_publ_section_title
;
 Ca3Be6B5O16F: the first alkaline-earth beryllium borate with fluorine
 anions.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9998
_journal_page_last               10004
_journal_paper_doi               10.1039/c4dt00775a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'B5 Be6 Ca3 F O16'
_chemical_formula_weight         503.35
_chemical_name_common            Ca3B5Be6O16F
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                   8.9753(13)
_cell_length_b                   8.9753(13)
_cell_length_c                   7.7356(15)
_cell_measurement_reflns_used    2344
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.4816
_cell_measurement_theta_min      2.6205
_cell_volume                     539.66(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5363
_diffrn_reflns_theta_full        31.48
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.10
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.3250
_exptl_crystal_size_mid          0.3150
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.294
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.294
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0255P)^2^+0.4518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                632
_reflns_number_total             642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00775a1.cif
_cod_data_source_block           cbbof
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7031589