#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:38:50 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347898.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4347898
loop_
_publ_author_name
'Guo, Shu'
'Liu, Lijuan'
'Xia, Mingjun'
'Kang, Lei'
'Huang, Qian'
'Li, Chao'
'Wang, Xiaoyang'
'Lin, Zheshuai'
'Chen, Chuangtian'
_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/[σ²(Fo²)+(0.0340P)²+0.1879P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
B1 B 0.3333 0.6667 0.4167 0.0071(5) Uani 1 6 d S
Be1 Be 0.0000 0.0000 0.43716(7) 0.0074(4) Uani 1 3 d S
O1 O 0.64208(18) 0.6667 0.4167 0.0073(3) Uani 1 2 d S
F1 F 0.0000 0.0000 0.5000 0.0115(4) Uani 1 6 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
B1 0.0073(7) 0.0073(7) 0.0066(9) 0.000 0.000 0.0036(3)
Be1 0.0071(5) 0.0071(5) 0.0079(8) 0.000 0.000 0.0035(3)
O1 0.0057(4) 0.0058(4) 0.0105(5) -0.0005(3) -0.00024(13) 0.0029(2)
F1 0.0135(5) 0.0135(5) 0.0074(6) 0.000 0.000 0.0068(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 B1 O1 120.000(1) 2_665 3_565
O1 B1 O1 120.000(2) 2_665 .
O1 B1 O1 120.0 3_565 .
F1 Be1 O1 108.39(6) . 1_445
F1 Be1 O1 108.39(6) . 3_565
O1 Be1 O1 110.53(6) 1_445 3_565
F1 Be1 O1 108.39(6) . 2_655
O1 Be1 O1 110.53(6) 1_445 2_655
O1 Be1 O1 110.53(6) 3_565 2_655
B1 O1 Be1 121.61(3) . 10
B1 O1 Be1 121.61(3) . 1_665
Be1 O1 Be1 116.79(5) 10 1_665
Be1 F1 Be1 180.0 19_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.3716(8) 2_665
B1 O1 1.3716(8) 3_565
B1 O1 1.3716(8) .
Be1 F1 1.5681(17) .
Be1 O1 1.6212(7) 1_445
Be1 O1 1.6212(7) 3_565
Be1 O1 1.6212(7) 2_655
O1 Be1 1.6212(7) 10
O1 Be1 1.6212(7) 1_665
F1 Be1 1.5681(17) 19_556
