#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100183.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_2100183
loop_
_publ_author_name
'PLATTEAU Cyril'
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              185
_journal_page_last               191
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C12 H22 O11'
_chemical_formula_structural     '(C6 H11 O5) O (C6 H11 O5)'
_chemical_formula_sum            'C12 H22 O11'
_chemical_formula_weight         342.30
_chemical_name_common            'stable alpha-lactose'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                92.0279(10)
_cell_angle_beta                 106.2610(7)
_cell_angle_gamma                97.1529(8)
_cell_formula_units_Z            2
_cell_length_a                   7.65217(17)
_cell_length_b                   19.8637(5)
_cell_length_c                   4.98773(13)
_cell_measurement_temperature    293
_cell_volume                     720.18(3)
_diffrn_ambient_temperature      293
_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               2100183
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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_occupancy
_atom_site_type_symbol
C11 0.4157(11) 0.5519(4) 0.824(3) 0.0174(14) Uiso 1.00000 C
C12 0.2271(11) 0.5730(4) 0.811(3) 0.0174(14) Uiso 1.00000 C
C13 0.2221(11) 0.6383(4) 0.663(3) 0.0174(14) Uiso 1.00000 C
C14 0.3910(11) 0.6908(6) 0.783(2) 0.0174(14) Uiso 1.00000 C
C15 0.5698(11) 0.6604(4) 0.844(3) 0.0174(14) Uiso 1.00000 C
C16 0.7358(12) 0.7119(6) 0.978(5) 0.0174(14) Uiso 1.00000 C
O11 0.4130(16) 0.4922(5) 0.971(3) 0.0174(14) Uiso 1.00000 O
O12 0.0724(14) 0.5241(6) 0.666(3) 0.0174(14) Uiso 1.00000 O
O13 0.0613(15) 0.6709(7) 0.624(3) 0.0174(14) Uiso 1.00000 O
O14 0.3914(18) 0.7197(7) 1.047(2) 0.0174(14) Uiso 1.00000 O
O15 0.5635(16) 0.5998(4) 0.985(2) 0.0174(14) Uiso 1.00000 O
O16 0.8926(15) 0.6765(7) 1.034(4) 0.0174(14) Uiso 1.00000 O
H11 0.4309(11) 0.5415(4) 0.635(3) 0.0174(14) Uiso 1.00000 H
H12 0.2199(11) 0.5838(4) 1.005(3) 0.0174(14) Uiso 1.00000 H
H13 0.2241(11) 0.6262(4) 0.467(3) 0.0174(14) Uiso 1.00000 H
H14 0.3956(11) 0.7285(6) 0.657(2) 0.0174(14) Uiso 1.00000 H
H15 0.5836(11) 0.6463(4) 0.657(3) 0.0174(14) Uiso 1.00000 H
H16a 0.7220(12) 0.7317(6) 1.157(5) 0.0174(14) Uiso 1.00000 H
H16b 0.7460(12) 0.7504(6) 0.857(5) 0.0174(14) Uiso 1.00000 H
HO12 -0.0047(14) 0.5145(6) 0.792(3) 0.0174(14) Uiso 1.00000 H
HO13 -0.0053(15) 0.6499(7) 0.750(3) 0.0174(14) Uiso 1.00000 H
HO14 0.2961(18) 0.7501(7) 1.012(2) 0.0174(14) Uiso 1.00000 H
HO16 0.9615(15) 0.6850(7) 1.233(4) 0.0174(14) Uiso 1.00000 H
C11' 0.7648(14) 0.3448(6) 1.1266(19) 0.0174(14) Uiso 1.00000 C
C12' 0.8531(11) 0.4137(4) 1.072(3) 0.0174(14) Uiso 1.00000 C
C13' 0.7280(11) 0.4677(4) 1.067(4) 0.0174(14) Uiso 1.00000 C
C14' 0.5246(11) 0.4421(4) 0.936(3) 0.0174(14) Uiso 1.00000 C
C15' 0.4530(11) 0.3749(4) 1.029(3) 0.0174(14) Uiso 1.00000 C
C16' 0.2654(15) 0.3496(11) 0.8315(19) 0.0174(14) Uiso 1.00000 C
O11' 0.7952(18) 0.3468(8) 1.4218(18) 0.0174(14) Uiso 1.00000 O
O12' 1.0406(12) 0.4232(8) 1.241(3) 0.0174(14) Uiso 1.00000 O
O13' 0.8298(18) 0.5264(6) 0.993(3) 0.0174(14) Uiso 1.00000 O
O15' 0.5724(11) 0.3283(6) 0.977(3) 0.0174(14) Uiso 1.00000 O
O16' 0.243(2) 0.3357(7) 0.5373(19) 0.0174(14) Uiso 1.00000 O
H11' 0.8321(14) 0.3090(6) 1.0719(19) 0.0174(14) Uiso 1.00000 H
H12' 0.8580(11) 0.4081(4) 0.875(3) 0.0174(14) Uiso 1.00000 H
H13' 0.7370(11) 0.4775(4) 1.269(4) 0.0174(14) Uiso 1.00000 H
H14' 0.5045(11) 0.4353(4) 0.729(3) 0.0174(14) Uiso 1.00000 H
H15' 0.4546(11) 0.3787(4) 1.230(3) 0.0174(14) Uiso 1.00000 H
H16a' 0.1802(15) 0.3816(11) 0.8599(19) 0.0174(14) Uiso 1.00000 H
H16b' 0.2252(15) 0.3050(11) 0.8985(19) 0.0174(14) Uiso 1.00000 H
HO11' 0.8259(18) 0.3029(8) 1.4857(18) 0.0174(14) Uiso 1.00000 H
HO12' 1.0608(12) 0.4668(8) 1.353(3) 0.0174(14) Uiso 1.00000 H
HO13' 0.7971(18) 0.5680(6) 1.068(3) 0.0174(14) Uiso 1.00000 H
HO16' 0.228(2) 0.3781(7) 0.4464(19) 0.0174(14) Uiso 1.00000 H
C21 0.4100(11) 0.0719(4) 0.593(3) 0.0149(15) Uiso 1.00000 C
C22 0.5985(10) 0.1012(4) 0.568(3) 0.0149(15) Uiso 1.00000 C
C23 0.6131(11) 0.1781(4) 0.593(4) 0.0149(15) Uiso 1.00000 C
C24 0.4474(11) 0.2071(7) 0.4090(19) 0.0149(15) Uiso 1.00000 C
C25 0.2664(11) 0.1668(4) 0.410(3) 0.0149(15) Uiso 1.00000 C
C26 0.0976(12) 0.1913(7) 0.220(4) 0.0149(15) Uiso 1.00000 C
O21 0.39795 0.00068 0.58876 0.0149(15) Uiso 1.00000 O
O22 0.7538(17) 0.0781(7) 0.760(3) 0.0149(15) Uiso 1.00000 O
O23 0.7820(13) 0.2143(7) 0.579(3) 0.0149(15) Uiso 1.00000 O
O24 0.4561(19) 0.2065(7) 0.1281(18) 0.0149(15) Uiso 1.00000 O
O25 0.2659(18) 0.0943(4) 0.380(3) 0.0149(15) Uiso 1.00000 O
O26 -0.0442(16) 0.1411(6) 0.260(4) 0.0149(15) Uiso 1.00000 O
H21 0.4024(11) 0.0891(4) 0.780(3) 0.0149(15) Uiso 1.00000 H
H22 0.6013(10) 0.0863(4) 0.375(3) 0.0149(15) Uiso 1.00000 H
H23 0.6107(11) 0.1892(4) 0.789(4) 0.0149(15) Uiso 1.00000 H
H24 0.4527(11) 0.2549(7) 0.4840(19) 0.0149(15) Uiso 1.00000 H
H25 0.2560(11) 0.1767(4) 0.603(3) 0.0149(15) Uiso 1.00000 H
H26a 0.1038(12) 0.1897(7) 0.022(4) 0.0149(15) Uiso 1.00000 H
H26b 0.0824(12) 0.2390(7) 0.271(4) 0.0149(15) Uiso 1.00000 H
HO22 0.8236(17) 0.0520(7) 0.667(3) 0.0149(15) Uiso 1.00000 H
HO23 0.8468(13) 0.1843(7) 0.492(3) 0.0149(15) Uiso 1.00000 H
HO24 0.5764(19) 0.2071(7) 0.0933(18) 0.0149(15) Uiso 1.00000 H
HO26 -0.1475(16) 0.1401(6) 0.105(4) 0.0149(15) Uiso 1.00000 H
C21' 0.0839(12) -0.1633(5) 0.839(2) 0.0149(15) Uiso 1.00000 C
C22' -0.0064(11) -0.0984(5) 0.773(3) 0.0149(15) Uiso 1.00000 C
C23' 0.0817(11) -0.0496(5) 0.603(3) 0.0149(15) Uiso 1.00000 C
C24' 0.2867(11) -0.0308(5) 0.745(3) 0.0149(15) Uiso 1.00000 C
C25' 0.3736(12) -0.0956(5) 0.821(3) 0.0149(15) Uiso 1.00000 C
C26' 0.5634(16) -0.0800(6) 1.027(4) 0.0149(15) Uiso 1.00000 C
O21' 0.0631(17) -0.1952(7) 0.569(2) 0.0149(15) Uiso 1.00000 O
O22' -0.1978(12) -0.1115(7) 0.631(4) 0.0149(15) Uiso 1.00000 O
O23' -0.0018(19) 0.0120(6) 0.566(3) 0.0149(15) Uiso 1.00000 O
O25' 0.2783(11) -0.1420(7) 0.961(3) 0.0149(15) Uiso 1.00000 O
O26' 0.6511(18) -0.1406(5) 1.063(4) 0.0149(15) Uiso 1.00000 O
H21' 0.0290(12) -0.1916(5) 0.965(2) 0.0149(15) Uiso 1.00000 H
H22' 0.0024(11) -0.0735(5) 0.955(3) 0.0149(15) Uiso 1.00000 H
H23' 0.0651(11) -0.0735(5) 0.416(3) 0.0149(15) Uiso 1.00000 H
H24' 0.3039(11) -0.0019(5) 0.921(3) 0.0149(15) Uiso 1.00000 H
H25' 0.3811(12) -0.1195(5) 0.645(3) 0.0149(15) Uiso 1.00000 H
H26a' 0.5538(16) -0.0632(6) 1.213(4) 0.0149(15) Uiso 1.00000 H
H26b' 0.6403(16) -0.0430(6) 0.963(4) 0.0149(15) Uiso 1.00000 H
HO21' 0.0066(17) -0.2410(7) 0.583(2) 0.0149(15) Uiso 1.00000 H
HO22' -0.2040(12) -0.1174(7) 0.433(4) 0.0149(15) Uiso 1.00000 H
HO23' 0.0383(19) 0.0384(6) 0.424(3) 0.0149(15) Uiso 1.00000 H
HO26' 0.7418(18) -0.1046(5) 1.035(4) 0.0149(15) Uiso 1.00000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C11 O15 . . 1.415(12) yes
C11 O11 . . 1.416(15) yes
C11 C12 . . 1.538(13) yes
C11 H11 . . 1.000 no
C12 O12 . . 1.434(13) yes
C12 C13 . . 1.516(15) yes
C12 H12 . . 1.000 no
C13 O13 . . 1.430(15) yes
C13 C14 . . 1.518(12) yes
C13 H13 . . 1.000 no
C14 O14 . . 1.415(16) yes
C14 C15 . . 1.521(13) yes
C14 H14 . . 1.001 no
C15 O15 . . 1.419(15) yes
C15 C16 . . 1.503(12) yes
C15 H15 . . 1.000 no
C16 O16 . . 1.431(17) yes
C16 H16A . . 1.001 no
C16 H16B . . 1.000 no
O11 C14' . . 1.426(15) yes
O12 HO12 . . 0.985 no
O13 HO13 . . 0.986 no
O14 HO14 . . 0.986 no
O16 HO16 . . 0.986 no
C11' O11' . . 1.424(13) yes
C11' O15' . . 1.442(12) yes
C11' C12' . . 1.517(15) yes
C11' H11' . . 1.000 no
C12' O12' . . 1.430(12) yes
C12' C13' . . 1.521(13) yes
C12' H12' . . 1.000 no
C13' O13' . . 1.438(18) yes
C13' C14' . . 1.523(11) yes
C13' H13' . . 1.000 no
C14' C15' . . 1.517(14) yes
C14' H14' . . 1.000 no
C15' O15' . . 1.444(15) yes
C15' C16' . . 1.509(13) yes
C15' H15' . . 1.000 no
C16' O16' . . 1.441(14) yes
C16' H16A' . . 0.999 no
C16' H16B' . . 1.001 no
O11' HO11' . . 0.974 no
O12' HO12' . . 0.985 no
O13' HO13' . . 0.984 no
O16' HO16' . . 0.975 no
C21 O21 . . 1.406(9) yes
C21 O25 . . 1.430(16) yes
C21 C22 . . 1.527(14) yes
C21 H21 . . 1.000 no
C22 O22 . . 1.439(16) yes
C22 C23 . . 1.515(12) yes
C22 H22 . . 1.000 no
C23 O23 . . 1.420(15) yes
C23 C24 . . 1.533(14) yes
C23 H23 . . 1.000 no
C24 O24 . . 1.420(14) yes
C24 C25 . . 1.512(13) yes
C24 H24 . . 1.000 no
C25 O25 . . 1.441(12) yes
C25 C26 . . 1.520(15) yes
C25 H25 . . 1.000 no
C26 O26 . . 1.442(18) yes
C26 H26A . . 1.000 no
C26 H26B . . 1.000 no
O21 C24' . . 1.414(12) yes
O22 HO22 . . 0.980 no
O23 HO23 . . 0.982 no
O24 HO24 . . 0.982 no
O26 HO26 . . 0.938 no
C21' O21' . . 1.424(15) yes
C21' O25' . . 1.442(12) yes
C21' C22' . . 1.540(15) yes
C21' H21' . . 1.000 no
C22' O22' . . 1.424(12) yes
C22' C23' . . 1.525(18) yes
C22' H22' . . 1.000 no
C23' O23' . . 1.444(16) yes
C23' C24' . . 1.522(11) yes
C23' H23' . . 1.000 no
C24' C25' . . 1.532(14) yes
C24' H24' . . 1.000 no
C25' O25' . . 1.426(17) yes
C25' C26' . . 1.515(15) yes
C25' H25' . . 1.000 no
C26' O26' . . 1.443(17) yes
C26' H26A' . . 1.000 no
C26' H26B' . . 1.000 no
O21' HO21' . . 0.972 no
O22' HO22' . . 0.979 no
O23' HO23' . . 0.987 no
O26' HO26' . . 0.976 no