#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202461.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
loop_
_publ_author_name
'Jin, Zhi-Min'
'Li, Yi-Zhi'
'Wang, Hai-Bin'
'Li, Mei-Chao'
'Hu, Mao-Lin'
'Shen, Liang'
_publ_section_title
;
N-Dichloroacetyl-D,L-valine hydrate (1/0.41)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1043
_journal_page_last               o1044
_journal_volume                  59
_journal_year                    2003
_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
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.298(2)
_cell_length_b                   9.0110(10)
_cell_length_c                   13.990(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1114.3(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.403
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202461
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'
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) ?