#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100204.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_2100204
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  455
_journal_page_last  463
_publ_section_title
;
Structure determination of the 1/1 alpha/beta mixed lactose by powder X-ray
diffraction
;
loop_
_publ_author_name
  LEFEBVRE_Jacques,
_chemical_name_common  'mixed alpha/beta lactose'
_chemical_formula_moiety  'C12 H22 O11'
_chemical_formula_sum  'C12 H22 O11'
_chemical_formula_structural  '(C6 H11 O5) O (C6 H11 O5)'
_chemical_formula_weight  342.30
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
_cell_length_a  7.6258(4)
_cell_length_b  19.6559(10)
_cell_length_c  5.0613(3)
_cell_angle_alpha  95.646(2)
_cell_angle_beta  105.430(2)
_cell_angle_gamma  80.996(2)
_cell_volume  721.00(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_diffrn_ambient_temperature  293
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 0.5276(12) 0.0439(5) 0.743(3) 0.030(4) Uiso 1.00000 C
  C12 0.7042(11) 0.0766(5) 0.781(3) 0.030(4) Uiso 1.00000 C
  C13 0.7147(12) 0.1294(6) 1.020(3) 0.030(4) Uiso 1.00000 C
  C14 0.5416(11) 0.1821(5) 0.992(3) 0.030(4) Uiso 1.00000 C
  C15 0.3692(12) 0.1488(5) 0.890(3) 0.030(4) Uiso 1.00000 C
  C16 0.2116(15) 0.1994(5) 0.750(5) 0.030(4) Uiso 1.00000 C
  O11 0.50000 0.00000 0.50000 0.030(4) Uiso 1.00000 O
  O12 0.865(2) 0.0296(9) 0.856(5) 0.030(4) Uiso 1.00000 O
  O13 0.870(2)  0.1617(10) 1.055(5) 0.030(4) Uiso 1.00000 O
  O14 0.537(3) 0.2325(9) 0.814(4) 0.030(4) Uiso 1.00000 O
  O15 0.384(2) 0.0989(8) 0.671(3) 0.030(4) Uiso 1.00000 O
  O16 0.073(3) 0.1562(12) 0.628(5) 0.030(4) Uiso 1.00000 O
  H11 0.5226(12) 0.0211(5) 0.908(3) 0.030(4) Uiso 1.00000 H
  H12 0.6995(11) 0.0999(5) 0.612(3) 0.030(4) Uiso 1.00000 H
  H13 0.7276(12) 0.1047(6) 1.190(3) 0.030(4) Uiso 1.00000 H
  H14 0.5416(11) 0.2063(5) 1.176(3) 0.030(4) Uiso 1.00000 H
  H15 0.3396(12) 0.1285(5) 1.044(3) 0.030(4) Uiso 1.00000 H
  H16a 0.2474(15) 0.2265(5) 0.620(5) 0.030(4) Uiso 1.00000 H
  H16b 0.1664(15) 0.2334(5) 0.886(5) 0.030(4) Uiso 1.00000 H
  HO12 0.934(2) 0.0403(9) 1.045(5) 0.030(4) Uiso 1.00000 H
  HO13 0.891(2)  0.1665(10) 0.874(5) 0.030(4) Uiso 1.00000 H
  HO14 0.651(3) 0.2526(9) 0.887(4) 0.030(4) Uiso 1.00000 H
  HO16 0.127(3) 0.1108(12) 0.566(5) 0.030(4) Uiso 1.00000 H
  C11' 0.1795(14) -0.1628(7) 0.2022(19) 0.111(6) Uiso 1.00000 C
  C12' 0.0767(13) -0.0948(4) 0.285(3) 0.111(6) Uiso 1.00000 C
  C13' 0.1876(11) -0.0342(4) 0.298(3) 0.111(6) Uiso 1.00000 C
  C14' 0.3860(11) -0.0527(5) 0.465(3) 0.111(6) Uiso 1.00000 C
  C15' 0.4651(12) -0.1142(5) 0.310(3) 0.111(6) Uiso 1.00000 C
  C16' 0.6648(18) -0.135(2) 0.427(3) 0.111(6) Uiso 1.00000 C
  O11' 0.149(4) -0.1560(17) -0.082(2) 0.111(6) Uiso 1.00000 O
  O12' -0.086(2) -0.0870(10) 0.065(4) 0.111(6) Uiso 1.00000 O
  O13' 0.099(4) 0.0274(12) 0.402(8) 0.111(6) Uiso 1.00000 O
  O15' 0.3732(15) -0.1710(9) 0.333(6) 0.111(6) Uiso 1.00000 O
  O16' 0.728(4) -0.1650(11) 0.193(4) 0.111(6) Uiso 1.00000 O
  H11' 0.1235(14) -0.2036(7) 0.2285(19) 0.111(6) Uiso 1.00000 H
  H12' 0.0464(13) -0.0997(4) 0.462(3) 0.111(6) Uiso 1.00000 H
  H13' 0.1878(11) -0.0247(4) 0.107(3) 0.111(6) Uiso 1.00000 H
  H14' 0.3875(11) -0.0679(5) 0.648(3) 0.111(6) Uiso 1.00000 H
  H15' 0.4406(12) -0.1035(5) 0.113(3) 0.111(6) Uiso 1.00000 H
  H16a' 0.6900(18) -0.167(2) 0.577(3) 0.111(6) Uiso 1.00000 H
  H16b' 0.7265(18) -0.094(2) 0.508(3) 0.111(6) Uiso 1.00000 H
  HO11' 0.266(4) -0.1771(17) -0.117(2) 0.111(6) Uiso 1.00000 H
  HO12' -0.053(2) -0.0807(10) -0.103(4) 0.111(6) Uiso 1.00000 H
  HO13' -0.022(4) 0.0193(12) 0.414(8) 0.111(6) Uiso 1.00000 H
  HO16' 0.716(4) -0.1287(11) 0.066(4) 0.111(6) Uiso 1.00000 H
  C21 0.5147(12) 0.5588(5) 0.563(3) 0.037(5) Uiso 1.00000 C
  C22 0.3304(11) 0.5882(5) 0.637(3) 0.037(5) Uiso 1.00000 C
  C23 0.3207(11) 0.6665(5) 0.637(3) 0.037(5) Uiso 1.00000 C
  C24 0.4896(12) 0.6942(9) 0.8248(18) 0.037(5) Uiso 1.00000 C
  C25 0.6633(12) 0.6591(5) 0.742(3) 0.037(5) Uiso 1.00000 C
  C26 0.8376(15) 0.6874(6) 0.909(5) 0.037(5) Uiso 1.00000 C
  O21 0.545(3) 0.4849(5) 0.525(4) 0.037(5) Uiso 1.00000 O
  O22 0.165(2)  0.5729(12) 0.444(5) 0.037(5) Uiso 1.00000 O
  O23 0.159(2) 0.6957(12) 0.710(5) 0.037(5) Uiso 1.00000 O
  O24 0.502(3) 0.6858(11) 1.109(2) 0.037(5) Uiso 1.00000 O
  O25 0.670(2) 0.5854(5) 0.758(4) 0.037(5) Uiso 1.00000 O
  O26 0.973(2) 0.6328(9) 1.017(5) 0.037(5) Uiso 1.00000 O
  H21 0.5062(12) 0.5763(5) 0.381(3) 0.037(5) Uiso 1.00000 H
  H22 0.3338(11) 0.5749(5) 0.824(3) 0.037(5) Uiso 1.00000 H
  H23 0.3071(11) 0.6792(5) 0.445(3) 0.037(5) Uiso 1.00000 H
  H24 0.4786(12) 0.7446(9) 0.7990(18) 0.037(5) Uiso 1.00000 H
  H25 0.6483(12) 0.6685(5) 0.547(3) 0.037(5) Uiso 1.00000 H
  H26a 0.8110(15) 0.7204(6) 1.061(5) 0.037(5) Uiso 1.00000 H
  H26b 0.8880(15) 0.7135(6) 0.792(5) 0.037(5) Uiso 1.00000 H
  HO22 0.135(2)  0.5307(12) 0.503(5) 0.037(5) Uiso 1.00000 H
  HO23 0.101(2) 0.6564(12) 0.739(5) 0.037(5) Uiso 1.00000 H
  HO24 0.421(3) 0.7258(11) 1.160(2) 0.037(5) Uiso 1.00000 H
  HO26 0.971(2) 0.6222(9) 1.202(5) 0.037(5) Uiso 1.00000 H
  C21' 0.8152(12) 0.3286(6) 0.156(3) 0.042(4) Uiso 1.00000 C
  C22' 0.9214(11) 0.3901(6) 0.268(3) 0.042(4) Uiso 1.00000 C
  C23' 0.8280(11) 0.4363(7) 0.462(3) 0.042(4) Uiso 1.00000 C
  C24' 0.6268(12) 0.4588(7) 0.307(2) 0.042(4) Uiso 1.00000 C
  C25' 0.5272(11) 0.3980(7) 0.142(3) 0.042(4) Uiso 1.00000 C
  C26' 0.330(2) 0.4074(6) -0.037(6) 0.042(4) Uiso 1.00000 C
  O21' 0.904(3) 0.2855(9) -0.029(4) 0.042(4) Uiso 1.00000 O
  O22' 1.1121(14) 0.3737(13) 0.391(4) 0.042(4) Uiso 1.00000 O
  O23' 0.940(3) 0.4892(10) 0.591(6) 0.042(4) Uiso 1.00000 O
  O25' 0.6338(18) 0.3530(13) -0.007(3) 0.042(4) Uiso 1.00000 O
  O26' 0.263(3) 0.3418(7) -0.123(4) 0.042(4) Uiso 1.00000 O
  H21' 0.8081(12) 0.3025(6) 0.312(3) 0.042(4) Uiso 1.00000 H
  H22' 0.9068(11) 0.4171(6) 0.104(3) 0.042(4) Uiso 1.00000 H
  H23' 0.8252(11) 0.4072(7) 0.612(3) 0.042(4) Uiso 1.00000 H
  H24' 0.6188(12) 0.4959(7) 0.181(2) 0.042(4) Uiso 1.00000 H
  H25' 0.5184(11) 0.3695(7) 0.290(3) 0.042(4) Uiso 1.00000 H
  H26a' 0.327(2) 0.4337(6) -0.198(6) 0.042(4) Uiso 1.00000 H
  H26b' 0.247(2) 0.4358(6) 0.067(6) 0.042(4) Uiso 1.00000 H
  HO21' 0.837(3) 0.2973(9) -0.217(4) 0.042(4) Uiso 1.00000 H
  HO22' 1.1594(14) 0.3368(13) 0.271(4) 0.042(4) Uiso 1.00000 H
  HO23' 0.887(3) 0.5190(10) 0.725(6) 0.042(4) Uiso 1.00000 H
  HO26' 0.139(3) 0.3513(7) -0.239(4) 0.042(4) 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 . . 1.413(17) yes
  C11 O11 . . 1.418(11) yes
  C11 C12 . . 1.540(14) yes
  C11 H11 . . 1.000 no
  C12 O12 . . 1.401(17) yes
  C12 C13 . . 1.508(18) yes
  C12 H12 . . 1.000 no
  C13 O13 . . 1.39(2)  yes
  C13 C14 . . 1.529(13) yes
  C13 H13 . . 1.000 no
  C14 O14 . . 1.40(3)  yes
  C14 C15 . . 1.505(13) yes
  C14 H14 . . 1.000 no
  C15 O15 . . 1.420(18) yes
  C15 C16 . . 1.498(13) yes
  C15 H15 . . 1.000 no
  C16 O16 . . 1.43(2)  yes
  C16 H16A . . 1.000 no
  C16 H16B . . 1.000 no
  O11 C14' . . 1.423(10) yes
  O12 HO12 . . 0.983 no
  O13 HO13 . . 0.988 no
  O14 HO14 . . 0.972 no
  O16 HO16 . . 0.982 no
  C11' O11' . . 1.409(16) yes
  C11' O15' . . 1.440(15) yes
  C11' C12' . . 1.521(15) yes
  C11' H11' . . 1.000 no
  C12' O12' . . 1.428(19) yes
  C12' C13' . . 1.551(14) yes
  C12' H12' . . 1.000 no
  C13' O13' . . 1.42(3)  yes
  C13' C14' . . 1.530(13) yes
  C13' H13' . . 1.000 no
  C14' C15' . . 1.508(16) yes
  C14' H14' . . 1.000 no
  C15' O15' . . 1.44(2)  yes
  C15' C16' . . 1.486(16) yes
  C15' H15' . . 1.000 no
  C16' O16' . . 1.43(3)  yes
  C16' H16A' . . 1.000 no
  C16' H16B' . . 0.999 no
  O11' HO11' . . 0.976 no
  O12' HO12' . . 0.977 no
  O13' HO13' . . 0.985 no
  O16' HO16' . . 0.984 no
  C21 O21 . . 1.438(14) yes
  C21 O25 . . 1.455(19) yes
  C21 C22 . . 1.559(15) yes
  C21 H21 . . 1.000 no
  C22 O22 . . 1.429(19) yes
  C22 C23 . . 1.529(13) yes
  C22 H22 . . 1.000 no
  C23 O23 . . 1.40(2)  yes
  C23 C24 . . 1.524(14) yes
  C23 H23 . . 1.000 no
  C24 O24 . . 1.439(16) yes
  C24 C25 . . 1.535(16) yes
  C24 H24 . . 1.000 no
  C25 O25 . . 1.450(14) yes
  C25 C26 . . 1.526(15) yes
  C25 H25 . . 1.000 no
  C26 O26 . . 1.41(2)  yes
  C26 H26A . . 1.000 no
  C26 H26B . . 1.000 no
  O21 C24' . . 1.42(3)  yes
  O22 HO22 . . 0.986 no
  O23 HO23 . . 0.988 no
  O24 HO24 . . 0.980 no
  O26 HO26 . . 0.981 no
  C21' O21' . . 1.44(2)  yes
  C21' O25' . . 1.445(15) yes
  C21' C22' . . 1.537(16) yes
  C21' H21' . . 1.000 no
  C22' O22' . . 1.421(13) yes
  C22' C23' . . 1.516(19) yes
  C22' H22' . . 1.000 no
  C23' O23' . . 1.45(2)  yes
  C23' C24' . . 1.543(12) yes
  C23' H23' . . 1.000 no
  C24' C25' . . 1.565(18) yes
  C24' H24' . . 1.000 no
  C25' O25' . . 1.41(2)  yes
  C25' C26' . . 1.528(19) yes
  C25' H25' . . 1.001 no
  C26' O26' . . 1.45(2)  yes
  C26' H26A' . . 0.999 no
  C26' H26B' . . 0.999 no
  O21' HO21' . . 0.983 no
  O22' HO22' . . 0.986 no
  O23' HO23' . . 0.979 no
  O26' HO26' . . 0.978 no