#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100111.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_1100111

_publ_contact_author
;
Daniel J. Stasko
;
_publ_contact_author_phone        '419-530-4087'
_publ_contact_author_fax          '419-530-4033'
_publ_contact_author_email         daniel.stasko@utoledo.edu

loop_
_publ_author_name
_publ_author_address
      'Daniel J. Stasko'
;
	Department of Chemistry MS602
	University of Toledo
	Toledo, OH 43606
;
      'Kevin J. Perzynski'
;
	Department of Chemistry MS602
	University of Toledo
	Toledo, OH 43606
;
      'Mark A. Wasil'
;
	Department of Chemistry MS602
	University of Toledo
	Toledo, OH 43606
;
      'Julia K. Brodbeck'
;
	Department of Chemistry MS602
	University of Toledo
	Toledo, OH 43606
;
      'Kristin Kirschbaum'
;
       Department of Chemistry
        University of Toledo
        Toledo, Ohio 43606-3390 USA
;
      'Yong Wah Kim'
;
	Department of Chemistry MS602
	University of Toledo
	Toledo, OH 43606
;
      'Cora Lind'
;
	Department of Chemistry MS602
	University of Toledo
	Toledo, OH 43606
;
 
_publ_section_title
;
An Addition to the Oxoacid Family: H2B12(OH)12
;
_journal_name_full
   'Inorganic Chemistry'
_journal_volume          43
_journal_page_first      3786
_journal_page_last       3788
_journal_year            2004
_chemical_formula_sum 			'H12 B12 N2 O12' 
_cell_formula_units_Z             2

_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n             '
loop_
  _symmetry_equiv_pos_as_xyz
    X,Y,Z
    1/2-X,1/2+Y,1/2-Z
_cell_length_a      7.135660
_cell_length_b      10.392400
_cell_length_c      9.247710
_cell_angle_alpha   90.000003
_cell_angle_beta    92.990499
_cell_angle_gamma   90.000003
loop_
  _atom_site_label
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_occupancy
  _atom_site_type_symbol
    N1     0.7780 0.5475 0.5155  0.006  1.000 N
    B1     0.6971 0.5239 0.1129  0.005  1.000 B
    O1     0.8592 0.5408 0.2093  0.041  1.000 O
    B2     0.4567 0.5581 0.1667  0.005  1.000 B
    O2     0.4241 0.6063 0.3188  0.041  1.000 O
    B3     0.5592 0.6542 0.0362  0.005  1.000 B
    O3     0.5974 0.7970 0.0602  0.041  1.000 O
    B4     0.6930 0.5596 -0.0863  0.005  1.000 B
    O4     0.8586 0.6068 -0.1444  0.041  1.000 O
    B5     0.6741 0.3853 -0.0184  0.005  1.000 B
    O5     0.8444 0.3208 -0.0246  0.041  1.000 O
    B6     0.5377 0.3922 0.1396  0.005  1.000 B
    O6     0.5748 0.3063 0.2708  0.041  1.000 O
    H1     0.9691 0.5345 0.1966  0.041  1.000 H
    H2     0.2980 0.6179 0.3171  0.041  1.000 H
    H3     0.7117 0.7996 0.0683  0.041  1.000 H
    H4     0.9715 0.5991 -0.1424  0.041  1.000 H
    H5     0.9567 0.3219 -0.0257  0.041  1.000 H
    H6     0.4627 0.2918 0.2479  0.041  1.000 H
_cod_database_code 1100111