#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007420.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_2007420
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  937
_journal_page_last  939
_publ_section_title
;
Layered Structure of Lithium Ethylene Glycolate, Li(OCH~2~CH~2~OH)
;
loop_
_publ_author_name
  'Mamak, Marc'
  'Zavalij, Peter Y.'
  'Whittingham, M. Stanley'
_chemical_name_common  'Lithium Ethylene Glyconate'
_chemical_formula_moiety  '[Li (C2 H5 O2)]'
_chemical_formula_sum  'C2 H5 Li O2'
_chemical_formula_structural  LiOCH2CH2OH
_chemical_formula_weight  68.01
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  1/2-x,1/2+y,z
  x,1/2-y,1/2+z
  1/2-x,-y,1/2+z
  -x,-y,-z
  -1/2+x,-1/2-y,-z
  -x,-1/2+y,-1/2-z
  -1/2+x,y,-1/2-z
_cell_length_a  5.0283(3)
_cell_length_b  8.0427(5)
_cell_length_c  16.0300(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  648.30(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.3935
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  .036
_refine_ls_wR_factor_obs  .055
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
  Li  .1331(3)  .6367(2)  -.014120(10)
  .0165(5) Uani . Li
  O1  -.046660(10)
  .78876(8)  .06592(4)  .0137(3) Uani . O
  O2  .155160(10)
  .46838(8)  .07685(4)  .0143(3) Uani . O
  C1  -.0941(2)  .690420(10)
  .13803(6)  .0158(3) Uani . C
  C2  .1252(2)  .562980(10)
  .15127(5)  .0155(3) Uani . C
  H1  -.101(3)  .7597(14)  .1897(9)  .019(3) Uiso . H
  H2  -.268(4)  .633(2)  .1332(10)  .032(3) Uiso . H
  H3  .292(3)  .622(2)  .1646(8)  .018(3) Uiso . H
  H4  .096(3)  .4961(14)  .2023(8)  .023(3) Uiso . H
  H5  .371(5)  .383(2)  .0752(14)  .091(10) Uiso . H
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
  Li  .0146(9)  .0168(8)  .0181(9)  -.0010(5)  .0004(5)  -.0005(6)
  O1  .0133(5)  .0128(5)  .0152(5)  -.0006(2)  -.0002(2)  .0006(2)
  O2  .0147(5)  .0145(5)  .0139(5)  .0030(2)  -.0005(2)  -.0018(2)
  C1  .0153(6)  .0155(6)  .0166(6)  .0019(3)  .0044(4)  .0009(3)
  C2  .0179(6)  .0170(6)  .0117(6)  .0024(3)  -.0001(3)  -.0002(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Li O1 6_675 1.908(2) yes
  Li O2 5_565 1.956(2) yes
  Li O1 . 1.990(2) yes
  Li O2 . 1.993(2) yes
  Li Li 5_565 2.614(2) no
  O1 H5 2_555 1.18(2) no
  O1 C1 . 1.4210(10)
  yes
  O2 H5 . 1.28(2) no
  O2 C2 . 1.4230(10)
  yes
  C1 H2 . .99(2) no
  C1 H1 . .999(14) no
  C1 C2 . 1.5200(10)
  yes
  C2 H3 . .989(14) no
  C2 H4 . .989(13) no
_cod_database_code 2007420