#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/54/9015416.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9015416
loop_
_publ_author_name
'Stasko, Daniel J.'
'Perzynski, Kevin J.'
'Wasil, Mark A.'
'Brodbeck, Julia K.'
'Kirschbaum, Kristin'
'Kim, Yong Wah'
'Lind, Cora'
_publ_section_title
;
 An Addition to the Oxoacid Family: H2B12(OH)12
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3786
_journal_page_last               3788
_journal_paper_doi               10.1021/ic049564k
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        Synthetic
_chemical_formula_sum            'B6 H7 O6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.143
_cell_angle_gamma                90
_cell_length_a                   8.2370
_cell_length_b                   8.2930
_cell_length_c                   8.3553
_cell_formula_units_Z            4
_cell_volume                     570.744
_database_code_amcsd             0018656
_exptl_crystal_density_diffrn    1.954
_cod_duplicate_entry             4311167
_cod_original_formula_sum        'B6 O6 H7'
_cod_database_code               9015416
_amcsd_formula_title             H2B12(OH)12
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_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018656
