#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012317.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_2012317
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_last  1278
_publ_section_title
;
Sodium phenoxyacetate hemihydrate
;
_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
  'Evans, James M. B.'
  'Kapitan, Anoop'
  'Rosair, Georgina M.'
  'Roberts, Kevin J.'
  'White, Graeme'
_chemical_formula_moiety  'Na 1+, C8 H7 O3 1-, 0.5H2 O1'
_chemical_formula_sum  'C8 H8 Na O3.50'
_chemical_formula_iupac  'Na 1+, C8 H7 O3 1-, 0.5H2 O1'
_chemical_formula_weight  183.13
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  34.149(11)
_cell_length_b  7.654(3)
_cell_length_c  6.144(2)
_cell_angle_alpha  90.00
_cell_angle_beta  98.02(3)
_cell_angle_gamma  90.00
_cell_volume  1590.2(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.530
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Na1  .46847(3)  .17124(13)  .03367(15)  .0158(3) Uani d . 1 . . Na
  O1  .40157(5)  .2474(2)  .1427(3)  .0191(5) Uani d . 1 . . O
  O2  .46095(5)  .1196(2)  .4207(3)  .0176(4) Uani d . 1 . . O
  O3  .44708(5)  .2918(3)  .6954(3)  .0193(5) Uani d . 1 . . O
  O4  .5000  .4255(4)  .2500  .0225(6) Uani d S 1 . . O
  H4  .5200(9)  .492(5)  .247(5)  .027 Uiso d . 1 . . H
  C2  .44134(7)  .2340(3)  .5031(4)  .0142(5) Uani d . 1 . . C
  C3  .40562(7)  .3153(3)  .3616(4)  .0165(6) Uani d . 1 . . C
  H3A  .3814  .2896  .4273  .020 Uiso calc R 1 . . H
  H3B  .4089  .4437  .3578  .020 Uiso calc R 1 . . H
  C10  .36439(7)  .2537(3)  .0232(4)  .0149(5) Uani d . 1 . . C
  C11  .35837(8)  .1527(3)  -.1669(4)  .0192(6) Uani d . 1 . . C
  H11A  .3796  .0877  -.2116  .023 Uiso calc R 1 . . H
  C12  .32123(8)  .1475(4)  -.2904(4)  .0239(6) Uani d . 1 . . C
  H12A  .3171  .0784  -.4199  .029 Uiso calc R 1 . . H
  C13  .29003(8)  .2417(4)  -.2277(4)  .0244(6) Uani d . 1 . . C
  H13A  .2645  .2352  -.3115  .029 Uiso calc R 1 . . H
  C14  .29651(8)  .3456(4)  -.0413(4)  .0225(6) Uani d . 1 . . C
  H14A  .2753  .4118  .0014  .027 Uiso calc R 1 . . H
  C15  .33357(8)  .3539(4)  .0838(4)  .0194(6) Uani d . 1 . . C
  H15A  .3379  .4273  .2095  .023 Uiso calc R 1 . . 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
  Na1  .0206(6)  .0161(6)  .0109(5)  .0006(4)  .0027(4)  -.0010(4)
  O1  .0202(9)  .0267(10)  .0107(9)  .0048(8)  .0037(7)  -.0033(8)
  O2  .0210(9)  .0157(9)  .0170(9)  .0031(7)  .0062(7)  .0026(7)
  O3  .0238(10)  .0225(10)  .0114(9)  -.0012(8)  .0016(7)  .0004(7)
  O4  .0324(15)  .0138(14)  .0232(14)  .000  .0107(12)  .000
  C2  .0162(12)  .0127(12)  .0147(12)  -.0044(10)  .0060(10)  .0021(10)
  C3  .0211(13)  .0178(13)  .0114(12)  .0019(10)  .0047(10)  -.0009(10)
  C10  .0186(12)  .0150(12)  .0115(12)  -.0019(10)  .0035(9)  .0036(10)
  C11  .0261(14)  .0184(13)  .0142(12)  .0009(11)  .0067(10)  .0002(11)
  C12  .0325(15)  .0264(15)  .0128(13)  -.0080(12)  .0029(11)  -.0013(11)
  C13  .0206(13)  .0323(16)  .0194(14)  -.0057(12)  -.0003(11)  .0037(12)
  C14  .0214(13)  .0254(15)  .0218(14)  .0026(11)  .0067(11)  .0036(12)
  C15  .0228(13)  .0215(14)  .0139(12)  .0012(11)  .0033(10)  .0002(11)
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
  Na1 O3 1_554 2.298(2) Y
  Na1 O2 6 2.335(2) Y
  Na1 O2 2_655 2.420(2) Y
  Na1 O2 . 2.459(2) Y
  Na1 O4 . 2.513(2) Y
  Na1 O1 . 2.537(2) Y
  Na1 Na1 2_655 3.179(2) Y
  Na1 Na1 5_655 3.454(2) Y
  Na1 Na1 6 4.0384(16) Y
  O1 C10 . 1.376(3) Y
  O1 C3 . 1.431(3) Y
  O2 C2 . 1.251(3) Y
  O3 C2 . 1.251(3) Y
  O4 H4 .  .85(3) ?
  C2 C3 . 1.528(3) ?
  C3 H3A .  .9900 ?
  C3 H3B .  .9900 ?
  C10 C11 . 1.392(4) ?
  C10 C15 . 1.394(4) ?
  C11 C12 . 1.385(4) ?
  C11 H11A .  .9500 ?
  C12 C13 . 1.385(4) ?
  C12 H12A .  .9500 ?
  C13 C14 . 1.387(4) ?
  C13 H13A .  .9500 ?
  C14 C15 . 1.388(4) ?
  C14 H14A .  .9500 ?
  C15 H15A .  .9500 ?