data_global
_amcsd_formula_title 'H2B12(OH)12'
loop_
_publ_author_name
'Stasko D J'
'Perzynski K J'
'Wasil M A'
'Brodbeck J K'
'Kirschbaum K'
'Kim Y W'
'Lind C'
_journal_name_full 'Inorganic Chemistry'
_journal_volume 43 
_journal_year 2004
_journal_page_first 3786
_journal_page_last 3788
_publ_section_title
;
 An addition to the oxoacid family: H2B12(OH)12
;
_database_code_amcsd 0018656
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'B6 O6 H7'
_cell_length_a 8.2370
_cell_length_b 8.2930
_cell_length_c 8.3553
_cell_angle_alpha 90
_cell_angle_beta 90.143
_cell_angle_gamma 90
_cell_volume 570.744
_exptl_crystal_density_diffrn      1.954
_symmetry_space_group_name_H-M 'P 1 21/n 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
B1  -0.17240   0.99700   0.38760   0.01340
B2  -0.00840   1.13000   0.34170   0.01260
B3   0.17610   1.03020   0.39740   0.01270
B4   0.12670   0.83590   0.48180   0.01330
B5  -0.09000   0.81570   0.47520   0.01380
B6   0.01390   0.91500   0.31190   0.01440
O1  -0.32170   0.99500   0.29590   0.01670
O2  -0.01990   1.24170   0.20940   0.01670
O3   0.32420   1.04670   0.30880   0.01900
O4   0.24200   0.70650   0.47090   0.01680
O5  -0.16670   0.65960   0.45760   0.01700
O6   0.03190   0.84770   0.15400   0.01830
H1  -0.39600   0.89400   0.29700   0.12000
H2  -0.32900   1.06200   0.19800   0.06600
H3   0.07100   1.26100   0.15500   0.03700
H4   0.39200   1.12800   0.35400   0.05400
H5   0.20500   0.64100   0.39800   0.04400
H6  -0.24800   0.65100   0.50900   0.06000
H7  -0.05700   0.83700   0.10000   0.04900
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
B1 0.01780 0.00470 0.01760 0.00160 -0.00030 -0.00090
B2 0.01710 0.00210 0.01860 0.00120 -0.00220 -0.00220
B3 0.01310 0.00530 0.01960 0.00330 -0.00410 -0.00040
B4 0.01490 0.00680 0.01820 0.00000 -0.00180 -0.00060
B5 0.01610 0.00660 0.01850 0.00140 -0.00160 -0.00270
B6 0.01800 0.00400 0.02130 -0.00020 -0.00180 -0.00060
O1 0.01760 0.00980 0.02270 -0.00150 -0.00470 0.00150
O2 0.02130 0.00680 0.02200 0.00260 0.00180 0.00340
O3 0.01900 0.01300 0.02490 -0.00270 0.00360 -0.00040
O4 0.02160 0.00690 0.02190 0.00360 -0.00080 -0.00280
O5 0.02180 0.00470 0.02450 -0.00410 0.00100 -0.00260
O6 0.02440 0.01110 0.01940 0.00250 -0.00190 -0.00380