#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202461.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_2202461
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1043
_journal_page_last  o1044
_publ_section_title
;
N-Dichloroacetyl-D,L-valine hydrate (1/0.41)
;
_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
  'Jin, Zhi-Min'
  'Li, Yi-Zhi'
  'Wang, Hai-Bin'
  'Li, Mei-Chao'
  'Hu, Mao-Lin'
  'Shen, Liang'
_chemical_formula_moiety  'C7 H11 Cl2 N O3, 0.41 H2 O'
_chemical_formula_sum  'C7 H11.82 Cl2 N O3.41'
_chemical_formula_weight  235.45
_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  9.298(2)
_cell_length_b  9.0110(10)
_cell_length_c  13.990(2)
_cell_angle_alpha  90.00
_cell_angle_beta  108.070(10)
_cell_angle_gamma  90.00
_cell_volume  1114.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.403
_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
  C1 1.0096(3) 0.4937(2) 0.23560(15) 0.0468(5) Uani d . 1 . . C
  H1 1.0378 0.4104 0.2827 0.056 Uiso calc R 1 . . H
  C2 0.8755(2) 0.5754(2) 0.25229(14) 0.0371(4) Uani d . 1 . . C
  C3 0.7364(2) 0.6161(2) 0.37047(15) 0.0418(5) Uani d . 1 . . C
  H3 0.6974 0.6997 0.3250 0.050 Uiso calc R 1 . . H
  C4 0.8014(2) 0.6775(2) 0.47481(14) 0.0382(4) Uani d . 1 . . C
  C5 0.6029(3) 0.5107(3) 0.36352(18) 0.0574(6) Uani d . 1 . . C
  H5 0.5276 0.5670 0.3844 0.069 Uiso calc R 1 . . H
  C6 0.5291(3) 0.4636(3) 0.25586(18) 0.0610(7) Uani d . 1 . . C
  H6A 0.4460 0.3983 0.2523 0.091 Uiso calc R 1 . . H
  H6B 0.6018 0.4130 0.2317 0.091 Uiso calc R 1 . . H
  H6C 0.4926 0.5497 0.2151 0.091 Uiso calc R 1 . . H
  C7 0.6482(3) 0.3819(3) 0.43219(19) 0.0630(7) Uani d . 1 . . C
  H7A 0.5618 0.3195 0.4254 0.094 Uiso calc R 1 . . H
  H7B 0.6869 0.4164 0.5003 0.094 Uiso calc R 1 . . H
  H7C 0.7251 0.3263 0.4154 0.094 Uiso calc R 1 . . H
  Cl1 0.96075(7) 0.42561(7) 0.11181(4) 0.0600(2) Uani d . 1 . . Cl
  Cl2 1.16245(7) 0.61549(7) 0.25804(5) 0.0675(2) Uani d . 1 . . Cl
  N1 0.85305(17) 0.54462(17) 0.33871(11) 0.0348(4) Uani d . 1 . . N
  H1A 0.9099 0.4796 0.3776 0.042 Uiso calc R 1 . . H
  O1 0.80101(17) 0.66421(17) 0.19258(11) 0.0532(4) Uani d . 1 . . O
  O2 0.70716(17) 0.76853(17) 0.49730(11) 0.0552(4) Uani d . 1 . . O
  H2 0.7381 0.7880 0.5575 0.083 Uiso calc R 1 . . H
  O3 0.92209(17) 0.64560(16) 0.53092(10) 0.0496(4) Uani d . 1 . . O
  O4 0.3307(5) 0.5128(5) 0.0274(3) 0.0485(9) Uani d P 0.41 . . O
  H4A 0.237(8) 0.485(7) 0.032(5) 0.08(2) Uiso d P 0.41 . . H
  H4B 0.313(5) 0.586(6) -0.012(4) 0.034(14) Uiso d P 0.41 . . 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 0.0625(14) 0.0456(12) 0.0385(12) 0.0084(10) 0.0246(11) 0.0012(9)
  C2 0.0382(11) 0.0431(11) 0.0286(10) -0.0016(9) 0.0083(9) 0.0065(9)
  C3 0.0398(12) 0.0434(11) 0.0438(12) 0.0045(9) 0.0154(10) -0.0023(9)
  C4 0.0441(12) 0.0408(11) 0.0351(11) 0.0033(9) 0.0200(10) 0.0002(9)
  C5 0.0562(15) 0.0645(15) 0.0647(16) -0.0009(12) 0.0382(13) -0.0153(13)
  C6 0.0550(15) 0.0699(16) 0.0694(17) -0.0018(12) 0.0358(13) -0.0185(13)
  C7 0.0644(17) 0.0661(16) 0.0744(17) -0.0038(12) 0.0447(14) -0.0146(13)
  Cl1 0.0652(4) 0.0667(4) 0.0613(4) 0.0042(3) 0.0387(3) -0.0131(3)
  Cl2 0.0562(4) 0.0684(4) 0.0874(5) 0.0003(3) 0.0362(4) -0.0003(3)
  N1 0.0380(9) 0.0420(9) 0.0275(8) 0.0100(7) 0.0145(7) 0.0049(6)
  O1 0.0620(10) 0.0590(9) 0.0444(9) 0.0095(8) 0.0248(8) 0.0104(7)
  O2 0.0558(9) 0.0698(10) 0.0402(9) 0.0054(8) 0.0152(7) -0.0146(7)
  O3 0.0515(10) 0.0519(9) 0.0402(8) 0.0091(7) 0.0067(7) -0.0078(7)
  O4 0.051(3) 0.054(2) 0.036(2) 0.0013(19) 0.0064(18) 0.0068(18)
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 C2 . 1.527(3) y
  C1 Cl2 . 1.745(2) ?
  C1 Cl1 . 1.759(2) ?
  C1 H1 . 0.98 ?
  C2 O1 . 1.208(2) y
  C2 N1 . 1.319(2) y
  C3 N1 . 1.445(2) y
  C3 C4 . 1.502(3) y
  C3 C5 . 1.542(3) y
  C3 H3 . 0.98 ?
  C4 O3 . 1.188(2) y
  C4 O2 . 1.308(2) y
  C5 C7 . 1.482(3) y
  C5 C6 . 1.509(3) y
  C5 H5 . 0.98 ?
  C6 H6A . 0.96 ?
  C6 H6B . 0.96 ?
  C6 H6C . 0.96 ?
  C7 H7A . 0.96 ?
  C7 H7B . 0.96 ?
  C7 H7C . 0.96 ?
  N1 H1A . 0.86 ?
  O2 H2 . 0.82 ?
  O4 H4A . 0.93(7) ?
  O4 H4B . 0.84(5) ?