#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2203010.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_2203010
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1113
_journal_page_last  o1116
_publ_section_title
;
A metastable modification of (RS)-mandelic acid
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Andreas Fischer'
  'Veronica M. Profir'
_chemical_formula_moiety  'C8 H8 O3'
_chemical_formula_sum  'C8 H8 O3'
_chemical_formula_weight  152.15
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  5.84680(10)
_cell_length_b  29.2410(4)
_cell_length_c  8.72280(10)
_cell_angle_alpha  90.00
_cell_angle_beta  92.1651(8)
_cell_angle_gamma  90.00
_cell_volume  1490.24(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  299
_exptl_crystal_density_diffrn  1.356
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
  C1 0.2808(3) 0.05269(5) 0.33403(19) 0.0399(4) Uani d . 1 . . C
  C2 0.5055(3) 0.06902(6) 0.2714(2) 0.0412(4) Uani d . 1 . . C
  C3 0.5255(3) 0.12047(6) 0.27204(19) 0.0411(4) Uani d . 1 . . C
  C4 0.4536(4) 0.14595(6) 0.3947(2) 0.0585(5) Uani d . 1 . . C
  C5 0.4767(4) 0.19325(7) 0.3950(3) 0.0724(7) Uani d . 1 . . C
  C6 0.5738(4) 0.21487(7) 0.2758(3) 0.0696(6) Uani d . 1 . . C
  C7 0.6466(4) 0.19035(7) 0.1543(3) 0.0766(7) Uani d . 1 . . C
  C8 0.6227(4) 0.14295(6) 0.1516(2) 0.0608(6) Uani d . 1 . . C
  C9 0.7778(3) 0.05135(5) 0.8320(2) 0.0409(4) Uani d . 1 . . C
  C10 1.0020(3) 0.06598(6) 0.7642(2) 0.0438(4) Uani d . 1 . . C
  C11 1.0277(3) 0.11732(6) 0.7660(2) 0.0423(4) Uani d . 1 . . C
  C12 1.1151(4) 0.13965(7) 0.8940(2) 0.0605(5) Uani d . 1 . . C
  C13 1.1369(4) 0.18708(7) 0.8939(3) 0.0761(7) Uani d . 1 . . C
  C14 1.0699(4) 0.21181(7) 0.7685(3) 0.0750(7) Uani d . 1 . . C
  C15 0.9812(4) 0.19021(7) 0.6406(3) 0.0736(7) Uani d . 1 . . C
  C16 0.9607(4) 0.14299(6) 0.6381(2) 0.0587(5) Uani d . 1 . . C
  O1 0.1026(2) 0.06905(5) 0.25626(16) 0.0583(4) Uani d . 1 . . O
  O2 0.2690(2) 0.02713(4) 0.44106(16) 0.0569(4) Uani d . 1 . . O
  O3 0.6929(2) 0.05020(4) 0.35972(15) 0.0545(4) Uani d . 1 . . O
  O4 0.5990(2) 0.06828(5) 0.75698(16) 0.0614(4) Uani d . 1 . . O
  O5 0.7677(2) 0.02675(5) 0.94136(16) 0.0606(4) Uani d . 1 . . O
  O6 1.1878(2) 0.04496(4) 0.84534(17) 0.0607(4) Uani d . 1 . . O
  H2 0.5035 0.0574 0.1631 0.049 Uiso d R 1 . . H
  H4 0.3851 0.1272 0.4973 0.070 Uiso d R 1 . . H
  H5 0.4128 0.2107 0.5016 0.087 Uiso d R 1 . . H
  H6 0.5852 0.2508 0.2770 0.084 Uiso d R 1 . . H
  H7 0.7184 0.2063 0.0467 0.092 Uiso d R 1 . . H
  H8 0.6838 0.1213 0.0529 0.073 Uiso d R 1 . . H
  H10 1.0022 0.0551 0.6621 0.053 Uiso d R 1 . . H
  H12 1.1643 0.1204 0.9989 0.073 Uiso d R 1 . . H
  H13 1.1983 0.2031 1.0101 0.091 Uiso d R 1 . . H
  H14 1.0854 0.2498 0.7785 0.090 Uiso d R 1 . . H
  H15 0.9224 0.2070 0.5326 0.088 Uiso d R 1 . . H
  H16 0.8876 0.1227 0.5380 0.070 Uiso d R 1 . . H
  H1O -0.0607 0.0579 0.2959 0.070 Uiso d R 1 . . H
  H3O 0.6532 0.0231 0.4101 0.065 Uiso d R 1 . . H
  H4O 0.4497 0.0588 0.8108 0.074 Uiso d R 1 . . H
  H6O 1.1548 0.0221 0.9281 0.073 Uiso d 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
  C1 0.0297(9) 0.0385(8) 0.0516(10) 0.0005(6) 0.0021(7) 0.0002(7)
  C2 0.0289(9) 0.0448(9) 0.0501(10) 0.0017(7) 0.0040(7) 0.0037(7)
  C3 0.0285(9) 0.0438(9) 0.0508(10) 0.0000(7) 0.0002(7) 0.0041(7)
  C4 0.0616(13) 0.0504(11) 0.0641(12) -0.0002(9) 0.0111(10) -0.0011(9)
  C5 0.0729(16) 0.0510(12) 0.0938(17) 0.0016(10) 0.0087(13) -0.0115(11)
  C6 0.0566(14) 0.0463(11) 0.1059(19) -0.0029(9) 0.0032(13) 0.0075(12)
  C7 0.0797(17) 0.0567(12) 0.0943(17) -0.0100(11) 0.0143(14) 0.0215(12)
  C8 0.0638(14) 0.0559(11) 0.0638(12) -0.0062(10) 0.0159(10) 0.0090(9)
  C9 0.0311(10) 0.0388(8) 0.0531(10) -0.0002(7) 0.0046(7) -0.0011(8)
  C10 0.0287(9) 0.0476(10) 0.0555(10) 0.0021(7) 0.0063(7) 0.0024(8)
  C11 0.0282(9) 0.0462(9) 0.0526(10) -0.0018(7) 0.0042(7) 0.0046(8)
  C12 0.0590(13) 0.0600(11) 0.0617(12) -0.0059(10) -0.0070(10) -0.0004(9)
  C13 0.0713(16) 0.0599(13) 0.0963(17) -0.0088(11) -0.0084(13) -0.0154(12)
  C14 0.0571(14) 0.0511(11) 0.117(2) -0.0031(10) -0.0004(14) 0.0062(12)
  C15 0.0712(16) 0.0591(13) 0.0903(16) 0.0030(11) -0.0013(13) 0.0235(12)
  C16 0.0553(13) 0.0589(11) 0.0614(12) -0.0007(9) -0.0028(9) 0.0101(9)
  O1 0.0307(7) 0.0738(9) 0.0700(9) -0.0004(6) -0.0019(6) 0.0190(7)
  O2 0.0374(8) 0.0598(8) 0.0739(9) 0.0010(6) 0.0068(6) 0.0231(7)
  O3 0.0288(7) 0.0513(7) 0.0835(10) 0.0034(5) 0.0038(6) 0.0198(6)
  O4 0.0305(7) 0.0804(9) 0.0734(9) -0.0001(6) 0.0023(6) 0.0213(7)
  O5 0.0381(8) 0.0650(8) 0.0793(9) 0.0017(6) 0.0092(6) 0.0246(7)
  O6 0.0296(7) 0.0603(8) 0.0926(10) 0.0051(6) 0.0080(6) 0.0260(7)
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
  C1 O2 . 1.200(2) n
  C1 O1 . 1.312(2) n
  C1 C2 . 1.519(2) n
  C2 O3 . 1.426(2) n
  C2 C3 . 1.509(2) n
  C3 C8 . 1.380(3) n
  C3 C4 . 1.382(3) n
  C4 C5 . 1.390(3) n
  C5 C6 . 1.359(3) n
  C6 C7 . 1.362(3) n
  C7 C8 . 1.393(3) n
  C9 O5 . 1.198(2) n
  C9 O4 . 1.309(2) n
  C9 C10 . 1.519(2) n
  C10 O6 . 1.414(2) n
  C10 C11 . 1.509(2) n
  C11 C12 . 1.375(3) n
  C11 C16 . 1.389(3) n
  C12 C13 . 1.393(3) n
  C13 C14 . 1.357(3) n
  C14 C15 . 1.368(3) n
  C15 C16 . 1.386(3) n
  C2 H2 . 1.0035 n
  C4 H4 . 1.1347 n
  C5 H5 . 1.1356 n
  C6 H6 . 1.0512 n
  C7 H7 . 1.1416 n
  C8 H8 . 1.1377 n
  C10 H10 . 0.9461 n
  C12 H12 . 1.1040 n
  C13 H13 . 1.1610 n
  C14 H14 . 1.1180 n
  C15 H15 . 1.1058 n
  C16 H16 . 1.1267 n
  O1 H1O . 1.0784 n
  O3 H3O . 0.9396 n
  O4 H4O . 1.0444 n
  O6 H6O . 1.0088 n
_cod_database_code 2203010