#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010364.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_2010364
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  03
_journal_page_last  07
_publ_section_title
;
Lithium Perbromate Monohydrate at 296 and 173 K
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Blackburn, Anthony C.'
  'Gerkin, Roger E.'
_chemical_formula_moiety  'Li1 Br1 O4 , H2 O1'
_chemical_formula_sum            'Br H2 Li O5'
_[local]_cod_chemical_formula_sum_orig 'H2 Br1 Li1 O5'
_chemical_formula_weight  168.86
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  14.551(3)
_cell_length_b  5.5040(10)
_cell_length_c  10.6410(10)
_cell_angle_alpha  90.
_cell_angle_beta  111.930(10)
_cell_angle_gamma  90.
_cell_volume  790.5(2)
_cell_formula_units_Z  8
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  2.838
_refine_ls_R_factor_obs  0.022
_refine_ls_wR_factor_obs  0.031
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Li(1) .25 .25 .5
  Li(2) .0 .4340(18) .25
  Br .13044(2) -.04967(7) .21015(3)
  O(1) .1724(2) -.0485(5) .3740(2)
  O(2) .2214(2) -.0509(6) .1580(3)
  O(3) .0633(2) .1867(6) .1516(3)
  O(4) .0647(2) -.2916(5) .1575(3)
  O(5) .3781(2) -.0370(6) .0616(3)
  H(1) .381(4) -.048(11) .005(7)
  H(2) .350(4) .096(11) .060(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Li(1) O(1) . . 2.154(3) yes
  Li(1) O(2) . 2 2.173(3) yes
  Li(1) O(5) . 2 2.089(3) yes
  O(1) O(1) . 7_556 4.309(5) yes
  O(2) O(2) 2 8 4.346(6) yes
  O(5) O(5) 2 8 4.178(6) yes
  O(1) O(2) . 2 2.886(4) yes
  O(1) O(5) . 2 2.950(4) yes
  O(2) O(5) 2 2 2.828(4) yes
  Li(2) O(3) . . 2.126(7) yes
  Li(2) O(4) . 1_565 2.197(7) yes
  Li(2) O(5) . 8 2.129(3) yes
  Li(2) O(3) . 4 2.126(7) yes
  Li(2) O(4) . 4_565 2.197(7) yes
  Li(2) O(5) . 5_455 2.129(3) yes
  O(3) O(4) . 1_565 2.871(4) yes
  O(3) O(4) . 4_565 4.321(4) yes
  O(3) O(3) . 4 3.267(6) yes
  O(3) O(5) . 5_455 2.927(4) yes
  O(3) O(5) . 8 3.226(4) yes
  O(4) O(5) 1_565 5_455 2.859(4) yes
  O(4) O(5) 1_565 8 3.097(4) yes
  O(4) O(4) 1_565 4_565 3.193(5) yes
  O(5) O(5) 5_455 8 4.247(6) yes
  O(5) H(1) . . 0.62(6) yes
  O(5) H(2) . . 0.84(6) yes
  Br O(1) . . 1.618(3) yes
  Br O(2) . . 1.615(3) yes
  Br O(3) . . 1.606(3) yes
  Br O(4) . . 1.613(3) yes
_cod_database_code 2010364