#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101232.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_2101232
loop_
_publ_author_name
'Le Bas, G.'
'Mason, S. A.'
_publ_section_title
;
 Neutron diffraction structure of \a-cyclodextrin cyclopentanone
 hydrate at 20 K: host--guest interactive disorder
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              717
_journal_page_last               724
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '0.5(C36 H60 O30),0.5(C5 H8 O1),2.3(H2 O1)'
_chemical_formula_sum            'C21 H39 O18'
_chemical_formula_weight         1139
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6'
_symmetry_space_group_name_H-M   'P 6'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.7250(10)
_cell_length_b                   23.7250(10)
_cell_length_c                   7.9350(10)
_cell_volume                     3868
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.3177
_exptl_absorpt_coefficient_mu    0.293
_exptl_crystal_F_000             570
_[local]_cod_data_source_file    li0167.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C11 .2501(3) .1831(3) .4029(12) .0179(13)
H11 .2991(6) .1925(6) .383(2) .031(3)
C21 .2485(3) .2219(3) .5583(12) .0161(12)
H21 .2838(6) .2734(6) .534(2) .028(3)
C31 .1804(3) .2131(3) .5747(12) .0180(13)
H31 .1463(7) .1616(7) .606(2) .031(3)
C41 .1572(3) .2276(3) .4112(12) .0155(13)
H41 .1849(6) .2814(6) .385(2) .026(3)
O21 .2658(4) .1979(4) .7010(14) .0233(16)
H201 .2804(7) .2282(7) .795(2) .036(3)
O31 .1806(4) .2542(4) .7075(14) .0228(16)
H301 .1388(8) .2536(8) .701(3) .044(4)
O41 .0906(3) .2070(3) .4391(13) .0153(14)
O51 .2292(3) .2023(3) .2575(13) .0168(14)
C51 .1648(3) .1901(3) .2637(12) .0154(13)
H51 .1300(6) .1377(6) .2885(19) .025(3)
C611 .1491(5) .2067(4) .0920(15) .0300
H611 .0981(5) .1965(4) .0879(15) .0300
H621 .1562(5) .1788(4) -.0066(15) .0300
O611 .1976(5) .2739(4) .0472(15) .0300
H601 .1986(8) .2750(8) -.073(3) .0300
C621 .1495(14) .2109(12) .102(4) .0300
H631 .1892(14) .2595(12) .070(4) .0300
H641 .1026(14) .2077(12) .110(4) .0300
O621 .1458(14) .1646(12) -.023(4) .0300
H061 .161(3) .194(3) -.114(8) .0300
C12 .4449(3) .1086(3) .7463(12) .0218(14)
H12 .4249(7) .0576(7) .775(2) .035(3)
C22 .4117(3) .1181(3) .5917(12) .0226(14)
H22 .3605(8) .0952(7) .616(2) .041(3)
C32 .4390(3) .1906(3) .5614(13) .0184(13)
H32 .4889(7) .2111(7) .527(2) .037(3)
C42 .4342(3) .2228(3) .7252(12) .0173(13)
H42 .3819(6) .2076(7) .746(2) .033(3)
O22 .4216(5) .0871(4) .4509(16) .035(2)
H202 .4014(17) .0882(17) .354(5) .051(8)
H212 .4644(17) .0925(13) .442(4) .035(6)
O32 .4018(4) .1979(4) .4317(14) .0260(17)
H302 .4171(7) .2451(7) .425(2) .041(3)
O42 .4717(3) .2917(3) .6867(14) .0193(15)
O52 .4347(4) .1375(4) .8899(14) .0258(17)
C52 .4640(3) .2078(3) .8767(13) .0245(14)
H52 .5167(7) .2302(7) .858(2) .038(3)
C612 .4449(5) .2275(4) 1.0434(14) .0300
H612 .4704(5) .2791(4) 1.0514(14) .0300
H622 .4567(5) .2058(4) 1.1451(14) .0300
O612 .3739(5) .2048(4) 1.0589(14) .0300
H602 .3499(8) .1634(9) 1.078(3) .0300
C622 .4691(13) .2388(11) 1.043(3) .0300
H632 .4883(13) .2286(11) 1.120(3) .0300
H642 .4939(13) .2896(11) 1.015(3) .0300
O622 .3984(13) .2137(11) 1.083(3) .0300
Hw62 .399(2) .206(2) 1.198(7) .0300
C13 .4422(3) .3292(3) .7212(13) .0233(14)
H13 .3905(7) .2984(7) .741(2) .041(3)
C23 .4555(3) .3743(3) .5701(13) .0210(14)
H23 .4291(7) .4009(7) .589(2) .042(4)
C33 .5281(3) .4236(3) .5580(12) .0189(13)
H33 .5542(7) .3986(7) .518(2) .035(3)
C43 .5566(3) .4562(3) .7288(13) .0247(15)
H43 .5411(8) .4920(8) .758(3) .047(4)
O23 .4327(4) .3343(4) .4213(14) .0244(17)
H203 .4214(7) .3566(7) .335(2) .040(3)
O33 .5398(4) .4720(4) .4310(14) .0220(16)
H303 .5858(19) .5042(18) .448(5) .051(8)
H313 .5132(10) .4909(10) .430(3) .021(5)
O43 .6255(4) .4888(4) .7066(14) .0236(16)
O53 .4670(4) .3671(4) .8690(15) .0305(18)
C53 .5369(4) .4069(4) .8696(14) .0313(16)
H53 .5597(7) .3757(7) .847(2) .038(3)
C613 .5484(6) .4450(5) 1.0363(18) .0300
H613 .5323(6) .4126(5) 1.1413(18) .0300
H623 .6013(6) .4760(5) 1.0368(18) .0300
O613 .5167(6) .4822(5) 1.0528(18) .0300
H603 .4692(13) .4559(13) 1.101(3) .0300
C623 .5666(6) .4266(6) 1.0517(19) .0300
H623a .6182(6) .4622(6) 1.0451(19) .0300
H633 .5450(6) .4580(6) 1.0965(19) .0300
O623 .5533(6) .3778(6) 1.1654(19) .0300
Hw63 .522(2) .369(2) 1.236(6) .0300
O633 .564(4) .510(4) 1.047(11) .0300
O1 .3937(5) .3893(6) 1.182(2) .0300
Hw1 .3708(5) .3582(6) 1.095(2) .0300
Hw10 .3624(5) .3954(6) 1.244(2) .0300
O5 .4085(10) .3918(8) 1.145(3) .0300
Hw5 .4335(10) .4378(8) 1.125(3) .0300
Hw50 .4189(10) .3713(8) 1.055(3) .0300
O2 .3182(6) .2810(10) .972(2) .0300
Hw2 .2827(6) .2712(10) 1.047(2) .0300
Hw20 .3390(6) .2581(10) 1.014(2) .0300
O4 .3157(10) .2609(17) .988(3) .0300
Hw4 .3422(10) .2423(17) 1.017(3) .0300
Hw40 .2815(10) .2455(17) 1.070(3) .0300
O3 .2795(10) .3551(12) 1.183(3) .0300
Hw3 .3200(10) .3587(12) 1.149(3) .0300
Hw30 .2670(10) .3744(12) 1.095(3) .0300
C1Y .6495(6) .3001(7) .225(2) .059(3)
C2Y .6967(6) .2901(7) .333(2) .059(3)
H21Y .6817(6) .2391(7) .343(2) .059(3)
H22Y .7455(6) .3165(7) .283(2) .059(3)
C3Y .6919(6) .3180(7) .503(2) .059(3)
H31Y .6543(6) .2805(7) .580(2) .059(3)
H32Y .7378(6) .3389(7) .569(2) .059(3)
C4Y .6747(6) .3708(7) .459(2) .059(3)
H41Y .7179(6) .4156(7) .425(2) .059(3)
H42Y .6514(6) .3796(7) .565(2) .059(3)
C5Y .6278(6) .3435(7) .310(2) .059(3)
H51Y .6332(6) .3819(7) .226(2) .059(3)
H52Y .5779(6) .3157(7) .352(2) .059(3)
OY .6330(6) .2780(7) .082(2) .059(3)
C1X -.017(3) -.0307(16) .908(4) .090(8)
C2X -.069(3) -.0266(16) .807(4) .090(8)
H21X -.114(3) -.0727(16) .804(4) .090(8)
H22X -.078(3) .0102(16) .857(4) .090(8)
C3X -.038(3) -.0077(16) .632(4) .090(8)
H31X -.050(3) -.0507(16) .558(4) .090(8)
H32X -.053(3) .0221(16) .567(4) .090(8)
C4X .036(3) .0310(16) .664(4) .090(8)
H41X .052(3) .0809(16) .695(4) .090(8)
H42X .063(3) .0296(16) .555(4) .090(8)
C5X .048(3) -.0031(16) .814(4) .090(8)
H51X .088(3) .0311(16) .891(4) .090(8)
H52X .056(3) -.0412(16) .772(4) .090(8)
OX -.025(3) -.0517(16) 1.053(4) .090(8)