#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006339.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_2006339
loop_
_publ_author_name
'Marilyn M. Olmstead'
'Ming Hu'
'Mark J. Kurth'
'John M. Krochta'
'You-Lo Hsieh'
_publ_section_title
;
Lactosylurea Dihydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              915
_journal_page_last               916
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C13 H24 N2 O11 , 2H2 O'
_chemical_formula_moiety         'C13 H24 N2 O11,2H2 O'
_chemical_formula_sum            'C13 H28 N2 O13'
_chemical_formula_weight         420.37
_chemical_name_common            lactosylurea
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                87.836(7)
_cell_angle_beta                 86.108(6)
_cell_angle_gamma                77.183(6)
_cell_formula_units_Z            1
_cell_length_a                   4.7378(3)
_cell_length_b                   7.5284(6)
_cell_length_c                   13.1036(11)
_cell_measurement_temperature    130(2)
_cell_volume                     454.54(4)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.536
_refine_ls_R_factor_obs          .0271
_refine_ls_wR_factor_obs         .0689
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2006339
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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
O1 .0162(13) .0129(11) .0093(10) -.0058(10) .0026(10) -.0024(8)
O2 .0181(13) .0141(11) .0139(11) -.0035(10) -.0058(10) .0062(9)
O3 .0107(12) .0115(11) .0195(11) -.0013(9) .0040(10) -.0047(9)
O4 .0113(12) .0198(11) .0137(10) -.0068(10) -.0018(9) .0019(9)
O5 .0148(12) .0097(10) .0104(11) .0018(9) .0000(9) .0010(8)
O6 .0143(13) .0071(11) .0305(13) .0018(10) -.0030(11) -.0010(9)
C1 .011(2) .016(2) .009(2) -.0008(14) -.0007(14) .0011(13)
C2 .010(2) .013(2) .013(2) -.0013(13) -.0036(14) .0037(12)
C3 .011(2) .008(2) .017(2) -.0040(14) -.0005(14) -.0002(13)
C4 .008(2) .016(2) .013(2) -.0047(14) .0017(14) -.0008(13)
C5 .011(2) .012(2) .010(2) -.0029(14) .0007(13) .0016(12)
C6 .018(2) .014(2) .017(2) -.0037(14) -.0020(14) .0000(13)
O2' .0219(15) .0117(11) .0151(11) .0053(10) -.0046(10) -.0023(9)
O3' .0232(14) .0110(11) .0122(11) -.0070(10) .0047(10) -.0008(9)
O5' .0148(13) .0096(10) .0101(11) .0001(9) -.0007(9) -.0007(9)
O6' .0081(12) .0142(11) .0210(12) .0017(9) -.0015(10) -.0013(9)
C1' .010(2) .011(2) .017(2) .0005(14) -.0041(15) -.0013(13)
C2' .007(2) .0082(15) .016(2) .0026(13) -.0023(14) .0005(12)
C3' .014(2) .014(2) .011(2) -.0051(15) -.0027(15) .0052(13)
C4' .009(2) .011(2) .015(2) -.0027(14) -.0003(14) -.0009(13)
C5' .011(2) .014(2) .013(2) -.0077(14) -.0003(14) -.0031(13)
C6' .011(2) .015(2) .012(2) -.0055(14) -.0011(14) .0000(13)
O7 .0139(14) .0225(12) .0222(12) -.0067(11) .0018(11) -.0060(10)
N1 .0073(14) .0146(13) .0121(13) -.0028(12) -.0010(11) -.0027(11)
N2 .014(2) .027(2) .0160(14) -.0100(13) .0044(12) -.0052(12)
C7 .013(2) .009(2) .016(2) .0003(14) -.0008(14) -.0016(12)
O1W .0180(14) .0330(13) .0150(11) -.0111(11) -.0024(10) .0039(10)
O2W .0188(14) .0209(12) .0172(11) -.0041(11) -.0015(10) .0009(9)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 .5493(5) .6040(3) .06624(15) .0125(5) Uani d . 1 . O
O2 .9142(5) .2662(3) .0059(2) .0153(5) Uani d . 1 . O
H2 .7911(5) .1850(3) .0203(2) .018 Uiso d R 1 . H
O3 .9820(5) .2111(3) -.2132(2) .0142(5) Uani d . 1 . O
H3 .8017(5) .1792(3) -.2006(2) .017 Uiso d R 1 . H
O4 .5074(5) .4987(3) -.2593(2) .0144(5) Uani d . 1 . O
H4 .4772(5) .4996(3) -.3295(2) .017 Uiso d R 1 . H
O5 .5813(5) .7184(3) -.09536(14) .0124(5) Uani d . 1 . O
O6 .5383(5) 1.0403(3) -.2015(2) .0178(6) Uani d . 1 . O
H6 .3410(5) 1.0989(3) -.1993(2) .021 Uiso d R 1 . H
C1 .7255(7) .5872(4) -.0237(2) .0122(7) Uani d . 1 . C
H1 .9193(7) .6113(4) -.0108(2) .015 Uiso d R 1 . H
C2 .7611(7) .3967(4) -.0652(2) .0120(7) Uani d . 1 . C
H2A .5653(7) .3716(4) -.0738(2) .014 Uiso d R 1 . H
C3 .9319(7) .3872(4) -.1684(2) .0118(7) Uani d . 1 . C
H3A 1.1259(7) .4127(4) -.1572(2) .014 Uiso d R 1 . H
C4 .7826(7) .5337(4) -.2410(2) .0120(7) Uani d . 1 . C
H4A .9027(7) .5317(4) -.3069(2) .014 Uiso d R 1 . H
C5 .7448(7) .7193(4) -.1922(2) .0111(7) Uani d . 1 . C
H5 .9404(7) .7422(4) -.1809(2) .013 Uiso d R 1 . H
C6 .5778(8) .8735(4) -.2554(2) .0160(7) Uani d . 1 . C
H6A .6870(8) .8846(4) -.3217(2) .019 Uiso d R 1 . H
H6B .3873(8) .8491(4) -.2696(2) .019 Uiso d R 1 . H
O2' .2267(5) 1.2285(3) .1784(2) .0175(6) Uani d . 1 . O
H2' .1549(5) 1.2288(3) .1133(2) .021 Uiso d R 1 . H
O3' .5850(5) 1.0056(3) .0270(2) .0152(5) Uani d . 1 . O
H3' .6043(5) .9316(3) -.0304(2) .018 Uiso d R 1 . H
O5' .4766(5) .8001(3) .31738(15) .0119(5) Uani d . 1 . O
O6' .9058(5) .4935(3) .2989(2) .0150(5) Uani d . 1 . O
H6' 1.0535(5) .3923(3) .2804(2) .018 Uiso d R 1 . H
C1' .2996(7) .9775(4) .2979(2) .0127(7) Uani d . 1 . C
H1'A .0941(7) .9677(4) .2920(2) .015 Uiso d R 1 . H
C2' .4129(7) 1.0560(4) .1990(2) .0109(7) Uani d . 1 . C
H2'A .6111(7) 1.0762(4) .2087(2) .013 Uiso d R 1 . H
C3' .4359(7) .9292(4) .1097(2) .0124(7) Uani d . 1 . C
H3'A .2360(7) .9290(4) .0894(2) .015 Uiso d R 1 . H
C4' .5893(7) .7338(4) .1383(2) .0115(7) Uani d . 1 . C
H4' .8013(7) .7272(4) .1431(2) .014 Uiso d R 1 . H
C5' .4612(7) .6756(4) .2401(2) .0117(7) Uani d . 1 . C
H5' .2530(7) .6738(4) .2327(2) .014 Uiso d R 1 . H
C6' .6168(7) .4885(4) .2766(2) .0122(7) Uani d . 1 . C
H6'B .5130(7) .4513(4) .3392(2) .015 Uiso d R 1 . H
H6'A .6201(7) .3980(4) .2233(2) .015 Uiso d R 1 . H
O7 -.1147(5) 1.0494(3) .4626(2) .0191(6) Uani d . 1 . O
N1 .3142(6) 1.0887(3) .3827(2) .0112(6) Uani d . 1 . N
H1N .4988(6) 1.1012(3) .4007(2) .050 Uiso d R 1 . H
N2 .1848(6) 1.1804(4) .5466(2) .0181(7) Uani d . 1 . N
H2BN .0674(6) 1.1933(4) .6022(2) .022 Uiso d R 1 . H
H2AN .3485(6) 1.2178(4) .5454(2) .022 Uiso d R 1 . H
C7 .1148(7) 1.1026(4) .4654(2) .0129(7) Uani d . 1 . C
O1W .4781(5) .5040(3) .5398(2) .0212(6) Uani d . 1 . O
H1W .6413(5) .5753(3) .5223(2) .025 Uiso d R 1 . H
H2W .2914(5) .5966(3) .5217(2) .025 Uiso d R 1 . H
O2W .9423(5) .6673(3) .4749(2) .0190(6) Uani d . 1 . O
H3W .8971(5) .7858(3) .4824(2) .023 Uiso d R 1 . H
H4W .9357(5) .6371(3) .4024(2) .023 Uiso d R 1 . H
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
O1 C1 . 1.390(4) yes
O1 C4' . 1.435(4) yes
O2 C2 . 1.438(4) yes
O3 C3 . 1.435(3) yes
O4 C4 . 1.423(4) yes
O5 C1 . 1.429(4) yes
O5 C5 . 1.442(3) yes
O6 C6 . 1.434(4) yes
C1 C2 . 1.523(4) yes
C2 C3 . 1.523(4) yes
C3 C4 . 1.512(4) yes
C4 C5 . 1.528(4) yes
C5 C6 . 1.506(4) yes
O2' C2' . 1.427(4) yes
O3' C3' . 1.426(4) yes
O5' C5' . 1.421(4) yes
O5' C1' . 1.435(3) yes
O6' C6' . 1.429(4) yes
C1' N1 . 1.430(4) yes
C1' C2' . 1.519(4) yes
C2' C3' . 1.521(4) yes
C3' C4' . 1.534(4) yes
C4' C5' . 1.518(4) yes
C5' C6' . 1.514(4) yes
O7 C7 . 1.242(4) yes
N1 C7 . 1.380(4) yes
N2 C7 . 1.329(4) yes