#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004961.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_2004961
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1586
_journal_page_last     1588
_publ_section_title
;
p-Nitrophenyl \a-D-Mannopyranoside Hemihydrate
;
_chemical_formula_iupac     '2C12 H15 N1 O8, H2 O1'
_chemical_formula_moiety     '2C12 H15 N1 O8, H2 O1'
_chemical_formula_sum     'C24 H32 N2 O17'
_chemical_formula_weight     620.52
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,1/2+y,-z'
_symmetry_space_group_name_H-M     'P 21'
_cell_length_a     17.797(3)
_cell_length_b     10.2594(6)
_cell_length_c     7.4438(5)
_cell_angle_alpha     90
_cell_angle_beta     98.440(10)
_cell_angle_gamma     90
_cell_volume     1344.4(2)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.533
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C101 .2858(3) .4807(6) .7622(7) .037(3)
C102 .3652(3) .4317(6) .8143(7) .037(3)
C103 .3778(3) .3869(6) 1.0137(7) .034(2)
C104 .3540(3) .4929(6) 1.1344(7) .031(2)
C105 .2722(3) .5319(6) 1.0697(6) .029(2)
C106 .2425(3) .6405(6) 1.1740(7) .038(3)
O101 .2381(2) .3675(5) .7592(5) .038(2)
O102 .4167(2) .5342(5) .7878(5) .040(2)
O103 .4553(2) .3557(5) 1.0700(6) .047(2)
O104 .3577(2) .4508(5) 1.3187(5) .041(2)
O105 .2654(2) .5752(5) .8818(4) .032(2)
O106 .2930(2) .7490(5) 1.1990(5) .039(2)
C107 .1620(3) .3794(6) .7094(6) .034(2)
C108 .1259(3) .4906(6) .6297(9) .046(3)
C109 .0490(3) .4893(7) .5768(8) .047(3)
C110 .0079(3) .3784(8) .6029(8) .047(3)
C111 .0432(3) .2698(7) .6870(8) .047(3)
C112 .1196(3) .2702(7) .7352(7) .041(3)
N113 -.0734(3) .3761(7) .5416(8) .057(3)
O114
    -0.1021(3) .4732(7) .4587(8) .078(3)
O115
    -0.1101(3) .2804(7) .5729(9) .079(3)
C201 .3348(3) .1376(6) .4528(7) .031(2)
C202 .4171(3) .0995(6) .4489(7) .032(2)
C203 .4217(3) -.0494(6) .4345(6) .026(2)
C204 .3855(3)
             -0.1142(6) .5869(6) .028(2)
C205 .3066(3) -.0616(6) .5963(7) .031(2)
C206 .2749(3)
             -0.1070(6) .7633(8) .037(3)
O201 .2945(2) .0951(5) .2848(4) .033(2)
O202 .4651(2) .1519(5) .6023(5) .035(2)
O203 .4987(2) -.0882(5) .4408(5) .033(2)
O204 .3793(2)
             -0.2504(5) .5398(5) .037(2)
O205 .3074(2) .08000 .6012(4) .032(2)
O206 .3280(2) -.0858(6) .9237(5) .050(2)
C207 .2187(3) .1198(6) .2464(7) .033(2)
C208 .1840(3) .2346(7) .2921(8) .044(3)
C209 .1076(3) .2513(8) .2411(8) .049(3)
C210 .0656(3) .1558(7) .1397(8) .045(3)
C211 .0992(3) .0425(7) .0915(8) .046(3)
C212 .1755(3) .0243(7) .1433(8) .043(3)
N213 -.0156(3) .1731(8) .0845(8) .058(3)
O214 -.0463(3) .2672(8) .1493(9) .087(4)
O215 -.0501(3) .0949(8) -.0171(8) .083(3)
O1 .4440(2) .0937(5) .9532(5) .042(2)
H101 .26800 .53590 .64230 .03131
H102 .37470 .35840 .73650 .02802
H103 .34900 .31120 1.04020 .02345
H104 .38550 .56840 1.12130 .02619
H105 .24280 .45440 1.07280 .02074
H1061 .23300 .61020 1.28610 .03341
H1062 .19510 .67060 1.10670 .03341
H108 .15430 .57000 .61460 .03699
H109 .02370 .56450 .52110 .04266
H111 .01550 .19180 .71210 .03898
H112 .14480 .19680 .79380 .03019
H1102 .46300 .50110 .73670 .02833
H1103 .46667 .28653 1.04240 .04488
H1104 .41250 .44690 1.35300 .02967
H1106 .33910 .73648 1.24806 .04849
H201 .33200 .22930 .46760 .02019
H202 .43270 .13660 .34160 .02523
H203 .39300
           -0.07620 .31850 .02000
H204 .41660
           -0.09260 .69960 .01990
H205 .27750
           -0.09570 .45640 .02339
H208 .21340 .30330 .36640 .03430
H209 .08170 .33020 .27650 .03911
H211 .07020
           -0.02280 .01980 .03886
H212 .19990
           -0.05140 .10160 .03440
H2061 .22880
            -0.05930 .77540 .02857
H2062 .26190
            -0.19580 .75540 .02857
H2202 .44440 .11810 .74050 .03535
H2203 .51740
            -0.18050 .44370 .03274
H2204 .41106
            -0.30637 .64797 .03686
H2206 .30700
            -0.11720 1.03400 .04779
H1 .48300 .03750 1.01930 .04105
H2 .39401 .03877 .95030 .04099