#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008369.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_2008369
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  576
_journal_page_last  578
_publ_section_title
;
Tamarixetin monohydrate
;
loop_
_publ_author_name
  'Nor Syarmila Shuib'
  'Teng Wah Sam'
  'Keng Chong Wong'
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
_chemical_formula_sum  'C16 H14 O8'
_chemical_formula_weight  334.27
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.37500(10)
_cell_length_b  12.5300(2)
_cell_length_c  15.8752(2)
_cell_angle_alpha  84.0950(10)
_cell_angle_beta  86.3800(10)
_cell_angle_gamma  77.9330(10)
_cell_volume  1425.63(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.557
_diffrn_ambient_temperature  293(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1A 0.17870(19) 0.59908(10) -0.05119(8) 0.0320(3) Uani d . 1 . . O
  O3A 0.2628(2) 0.41228(12) 0.13845(9) 0.0446(4) Uani d . 1 . . O
  O4A 0.0751(2) 0.59835(12) 0.20365(8) 0.0413(4) Uani d . 1 . . O
  O5A -0.0926(3) 0.80303(13) 0.18116(9) 0.0468(4) Uani d . 1 . . O
  O7A -0.1539(3) 0.95873(12) -0.10580(10) 0.0481(4) Uani d . 1 . . O
  O13A 0.6086(3) 0.13106(12) -0.02210(10) 0.0472(4) Uani d . 1 . . O
  O14A 0.6169(3) 0.16046(13) -0.18665(10) 0.0540(5) Uani d . 1 . . O
  C2A 0.2414(3) 0.50552(14) 0.00061(11) 0.0278(4) Uani d . 1 . . C
  C3A 0.2042(3) 0.50406(15) 0.08623(11) 0.0306(4) Uani d . 1 . . C
  C4A 0.1058(3) 0.60042(15) 0.12447(11) 0.0299(4) Uani d . 1 . . C
  C5A -0.0581(3) 0.79563(15) 0.09662(12) 0.0332(4) Uani d . 1 . . C
  C6A -0.1232(3) 0.88403(16) 0.03986(13) 0.0370(4) Uani d . 1 . . C
  C7A -0.0884(3) 0.87449(15) -0.04702(12) 0.0342(4) Uani d . 1 . . C
  C8A 0.0113(3) 0.77907(16) -0.07771(12) 0.0347(4) Uani d . 1 . . C
  C9A 0.0781(3) 0.69165(14) -0.01951(11) 0.0282(4) Uani d . 1 . . C
  C10A 0.0438(3) 0.69633(14) 0.06760(11) 0.0289(4) Uani d . 1 . . C
  C11A 0.3425(3) 0.41627(14) -0.04782(11) 0.0278(4) Uani d . 1 . . C
  C12A 0.4319(3) 0.31434(15) -0.00875(12) 0.0308(4) Uani d . 1 . . C
  C13A 0.5213(3) 0.23198(15) -0.05680(12) 0.0333(4) Uani d . 1 . . C
  C14A 0.5269(3) 0.24830(15) -0.14557(12) 0.0359(4) Uani d . 1 . . C
  C15A 0.4405(3) 0.34856(17) -0.18470(13) 0.0388(5) Uani d . 1 . . C
  C16A 0.3504(3) 0.43112(15) -0.13634(12) 0.0339(4) Uani d . 1 . . C
  C17A 0.6173(7) 0.1711(3) -0.27658(17) 0.0782(12) Uani d . 1 . . C
  H1O3 0.192(5) 0.416(3) 0.186(2) 0.081(10) Uiso d . 1 . . H
  H1O5 -0.040(4) 0.732(3) 0.207(2) 0.073(9) Uiso d . 1 . . H
  H1O7 -0.216(4) 1.010(3) -0.080(2) 0.066(9) Uiso d . 1 . . H
  H13A 0.586(4) 0.120(2) 0.028(2) 0.059(9) Uiso d . 1 . . H
  H6A -0.194(4) 0.949(2) 0.0607(16) 0.046(7) Uiso d . 1 . . H
  H8A 0.033(3) 0.771(2) -0.1363(17) 0.043(6) Uiso d . 1 . . H
  H12A 0.436(3) 0.2993(19) 0.0497(16) 0.037(6) Uiso d . 1 . . H
  H15A 0.438(4) 0.364(2) -0.2473(18) 0.053(7) Uiso d . 1 . . H
  H16A 0.289(3) 0.496(2) -0.1640(16) 0.045(7) Uiso d . 1 . . H
  H17A 0.484(5) 0.186(3) -0.296(2) 0.089(12) Uiso d . 1 . . H
  H17B 0.677(5) 0.099(3) -0.292(2) 0.084(10) Uiso d . 1 . . H
  H17C 0.672(6) 0.230(4) -0.303(3) 0.116(15) Uiso d . 1 . . H
  O1B -0.0979(2) 0.33013(11) 0.52041(8) 0.0344(3) Uani d . 1 . . O
  O3B -0.1476(3) 0.52338(13) 0.33376(10) 0.0472(4) Uani d . 1 . . O
  O4B 0.0629(2) 0.34128(13) 0.27093(9) 0.0454(4) Uani d . 1 . . O
  O5B 0.2408(3) 0.13747(16) 0.29507(10) 0.0569(5) Uani d . 1 . . O
  O7B 0.2454(3) -0.03135(14) 0.57413(11) 0.0581(5) Uani d . 1 . . O
  O13B -0.5446(3) 0.78862(13) 0.48756(10) 0.0487(4) Uani d . 1 . . O
  O14B -0.6071(2) 0.74733(12) 0.65355(9) 0.0464(4) Uani d . 1 . . O
  C2B -0.1529(3) 0.42492(15) 0.46957(11) 0.0296(4) Uani d . 1 . . C
  C3B -0.0964(3) 0.43001(16) 0.38583(12) 0.0329(4) Uani d . 1 . . C
  C4B 0.0157(3) 0.33650(16) 0.34918(11) 0.0327(4) Uani d . 1 . . C
  C5B 0.1868(3) 0.14244(18) 0.37842(13) 0.0398(5) Uani d . 1 . . C
  C6B 0.2436(4) 0.05414(18) 0.43562(14) 0.0459(5) Uani d . 1 . . C
  C7B 0.1836(3) 0.05913(17) 0.52097(13) 0.0412(5) Uani d . 1 . . C
  C8B 0.0674(3) 0.15104(17) 0.54966(12) 0.0381(5) Uani d . 1 . . C
  C9B 0.0140(3) 0.24024(15) 0.49064(12) 0.0317(4) Uani d . 1 . . C
  C10B 0.0706(3) 0.23944(16) 0.40522(12) 0.0326(4) Uani d . 1 . . C
  C11B -0.2695(3) 0.50961(15) 0.51737(11) 0.0296(4) Uani d . 1 . . C
  C12B -0.3530(3) 0.61288(16) 0.47884(12) 0.0330(4) Uani d . 1 . . C
  C13B -0.4634(3) 0.68930(15) 0.52646(12) 0.0336(4) Uani d . 1 . . C
  C14B -0.4939(3) 0.66486(16) 0.61371(12) 0.0338(4) Uani d . 1 . . C
  C15B -0.4120(3) 0.56374(17) 0.65243(12) 0.0359(4) Uani d . 1 . . C
  C16B -0.3012(3) 0.48705(16) 0.60461(12) 0.0343(4) Uani d . 1 . . C
  C17B -0.6391(4) 0.7295(2) 0.74249(15) 0.0500(6) Uani d . 1 . . C
  H2O3 -0.068(5) 0.519(3) 0.292(2) 0.072(10) Uiso d . 1 . . H
  H2O5 0.197(5) 0.205(3) 0.271(2) 0.073(10) Uiso d . 1 . . H
  H2O7 0.200(5) -0.022(3) 0.624(2) 0.082(11) Uiso d . 1 . . H
  H13B -0.603(5) 0.830(3) 0.529(2) 0.080(10) Uiso d . 1 . . H
  H6B 0.329(4) -0.009(2) 0.4192(17) 0.051(7) Uiso d . 1 . . H
  H8B 0.027(3) 0.153(2) 0.6107(17) 0.045(7) Uiso d . 1 . . H
  H12B -0.341(3) 0.632(2) 0.4208(16) 0.043(6) Uiso d . 1 . . H
  H15B -0.427(3) 0.5434(18) 0.7155(14) 0.032(5) Uiso d . 1 . . H
  H16B -0.243(3) 0.419(2) 0.6300(15) 0.038(6) Uiso d . 1 . . H
  H17D -0.521(5) 0.715(3) 0.771(2) 0.076(10) Uiso d . 1 . . H
  H17E -0.705(4) 0.663(3) 0.758(2) 0.071(9) Uiso d . 1 . . H
  H17F -0.714(4) 0.794(3) 0.7582(19) 0.063(8) Uiso d . 1 . . H
  O1W 0.5349(4) 0.0750(2) 0.14422(13) 0.0735(6) Uani d D 1 . . O
  H1W1 0.442(8) 0.039(6) 0.151(4) 0.23(4) Uiso d D 1 . . H
  H2W1 0.539(10) 0.095(6) 0.195(2) 0.22(3) Uiso d D 1 . . H
  O2W 0.1070(5) -0.0023(2) 0.74118(15) 0.0798(8) Uani d . 1 . . O
  H1W2 0.104(8) 0.061(5) 0.763(4) 0.15(2) Uiso d . 1 . . H
  H2W2 0.018(8) -0.023(5) 0.763(4) 0.15(2) Uiso d . 1 . . H
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
  O1A 0.0443(8) 0.0215(6) 0.0239(6) 0.0049(5) 0.0025(5) 0.0007(5)
  O3A 0.0629(10) 0.0315(7) 0.0274(7) 0.0096(7) 0.0083(7) 0.0082(6)
  O4A 0.0585(9) 0.0361(7) 0.0236(6) 0.0000(7) 0.0043(6) 0.0012(5)
  O5A 0.0701(11) 0.0356(8) 0.0276(7) 0.0046(7) 0.0061(7) -0.0065(6)
  O7A 0.0716(11) 0.0263(7) 0.0354(8) 0.0118(7) -0.0003(7) 0.0027(6)
  O13A 0.0667(11) 0.0289(7) 0.0334(8) 0.0154(7) 0.0004(7) 0.0033(6)
  O14A 0.0818(12) 0.0334(8) 0.0342(8) 0.0169(8) 0.0032(8) -0.0059(6)
  C2A 0.0325(9) 0.0212(8) 0.0264(8) -0.0011(7) 0.0004(7) 0.0025(6)
  C3A 0.0353(9) 0.0253(8) 0.0267(8) 0.0005(7) 0.0004(7) 0.0037(7)
  C4A 0.0350(9) 0.0296(9) 0.0232(8) -0.0042(7) 0.0010(7) 0.0006(7)
  C5A 0.0415(10) 0.0275(9) 0.0281(9) -0.0021(8) 0.0036(7) -0.0044(7)
  C6A 0.0463(11) 0.0262(9) 0.0341(10) 0.0023(8) 0.0036(8) -0.0059(7)
  C7A 0.0423(10) 0.0238(9) 0.0318(9) 0.0014(8) -0.0007(8) 0.0024(7)
  C8A 0.0455(11) 0.0279(9) 0.0255(9) 0.0022(8) 0.0019(8) 0.0008(7)
  C9A 0.0335(9) 0.0210(8) 0.0269(8) 0.0005(7) 0.0032(7) -0.0024(6)
  C10A 0.0355(9) 0.0240(8) 0.0247(8) -0.0015(7) 0.0016(7) -0.0014(6)
  C11A 0.0314(9) 0.0216(8) 0.0279(8) -0.0010(7) 0.0005(7) -0.0008(6)
  C12A 0.0376(10) 0.0243(8) 0.0262(9) 0.0014(7) -0.0008(7) 0.0011(7)
  C13A 0.0396(10) 0.0237(8) 0.0316(9) 0.0022(7) -0.0025(8) 0.0027(7)
  C14A 0.0457(11) 0.0260(9) 0.0307(9) 0.0040(8) 0.0016(8) -0.0031(7)
  C15A 0.0542(13) 0.0303(10) 0.0267(9) 0.0016(9) 0.0009(8) -0.0008(7)
  C16A 0.0446(11) 0.0235(8) 0.0275(9) 0.0033(8) -0.0013(8) 0.0044(7)
  C17A 0.135(3) 0.0486(16) 0.0341(12) 0.0208(19) 0.0087(16) -0.0112(11)
  O1B 0.0438(8) 0.0270(6) 0.0261(6) 0.0033(6) 0.0053(5) 0.0014(5)
  O3B 0.0595(10) 0.0411(8) 0.0297(7) 0.0059(7) 0.0087(7) 0.0094(6)
  O4B 0.0647(10) 0.0452(9) 0.0236(7) -0.0095(7) 0.0074(6) 0.0006(6)
  O5B 0.0838(13) 0.0483(10) 0.0307(8) 0.0024(9) 0.0138(8) -0.0092(7)
  O7B 0.0850(13) 0.0359(8) 0.0375(9) 0.0191(8) 0.0050(9) 0.0013(7)
  O13B 0.0691(11) 0.0299(8) 0.0367(8) 0.0100(7) -0.0012(7) 0.0033(6)
  O14B 0.0618(10) 0.0333(8) 0.0352(8) 0.0076(7) 0.0061(7) -0.0013(6)
  C2B 0.0335(9) 0.0272(9) 0.0266(8) -0.0050(7) -0.0018(7) 0.0026(7)
  C3B 0.0381(10) 0.0319(9) 0.0268(9) -0.0062(8) -0.0012(7) 0.0037(7)
  C4B 0.0385(10) 0.0353(10) 0.0245(8) -0.0090(8) 0.0006(7) -0.0018(7)
  C5B 0.0506(12) 0.0369(10) 0.0304(9) -0.0054(9) 0.0060(8) -0.0088(8)
  C6B 0.0589(14) 0.0343(11) 0.0373(11) 0.0066(10) 0.0065(10) -0.0085(9)
  C7B 0.0535(13) 0.0300(10) 0.0339(10) 0.0032(9) 0.0011(9) -0.0005(8)
  C8B 0.0492(12) 0.0311(10) 0.0275(9) 0.0034(8) 0.0047(8) 0.0003(7)
  C9B 0.0365(10) 0.0287(9) 0.0274(9) -0.0026(7) 0.0030(7) -0.0024(7)
  C10B 0.0389(10) 0.0314(9) 0.0271(9) -0.0067(8) 0.0031(7) -0.0035(7)
  C11B 0.0305(9) 0.0284(9) 0.0286(9) -0.0040(7) -0.0006(7) -0.0005(7)
  C12B 0.0402(10) 0.0305(9) 0.0259(9) -0.0039(8) -0.0023(7) 0.0013(7)
  C13B 0.0404(10) 0.0272(9) 0.0305(9) -0.0025(8) -0.0046(8) 0.0028(7)
  C14B 0.0367(10) 0.0294(9) 0.0334(9) -0.0036(8) 0.0011(8) -0.0027(7)
  C15B 0.0423(11) 0.0348(10) 0.0276(9) -0.0036(8) 0.0001(8) 0.0010(7)
  C16B 0.0406(10) 0.0281(9) 0.0300(9) -0.0013(8) -0.0010(8) 0.0041(7)
  C17B 0.0623(16) 0.0436(13) 0.0357(11) 0.0061(12) 0.0090(11) -0.0059(9)
  O1W 0.0797(15) 0.0896(16) 0.0472(11) -0.0077(13) 0.0052(10) -0.0126(11)
  O2W 0.117(2) 0.0456(11) 0.0636(13) 0.0013(12) 0.0317(13) -0.0006(10)
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
  O1A C9A . 1.364(2) yes
  O1A C2A . 1.374(2) yes
  O3A C3A . 1.356(2) yes
  O3A H1O3 . 0.89(4) ?
  O4A C4A . 1.262(2) yes
  O5A C5A . 1.359(2) yes
  O5A H1O5 . 0.95(3) ?
  O7A C7A . 1.363(2) yes
  O7A H1O7 . 0.84(3) ?
  O13A C13A . 1.371(2) yes
  O13A H13A . 0.80(3) ?
  O14A C14A . 1.365(2) yes
  O14A C17A . 1.420(3) yes
  C2A C3A . 1.369(2) ?
  C2A C11A . 1.468(2) ?
  C3A C4A . 1.443(3) ?
  C4A C10A . 1.438(2) ?
  C5A C6A . 1.377(3) ?
  C5A C10A . 1.417(2) ?
  C6A C7A . 1.400(3) ?
  C6A H6A . 0.95(3) ?
  C7A C8A . 1.384(3) ?
  C8A C9A . 1.386(3) ?
  C8A H8A . 0.95(3) ?
  C9A C10A . 1.395(2) ?
  C11A C16A . 1.397(3) ?
  C11A C12A . 1.410(2) ?
  C12A C13A . 1.377(3) ?
  C12A H12A . 0.93(2) ?
  C13A C14A . 1.402(3) ?
  C14A C15A . 1.387(3) ?
  C15A C16A . 1.383(3) ?
  C15A H15A . 0.99(3) ?
  C16A H16A . 0.93(3) ?
  C17A H17A . 1.02(4) ?
  C17A H17B . 0.97(4) ?
  C17A H17C . 0.96(5) ?
  O1B C9B . 1.358(2) yes
  O1B C2B . 1.367(2) yes
  O3B C3B . 1.360(2) yes
  O3B H2O3 . 0.85(3) ?
  O4B C4B . 1.268(2) yes
  O5B C5B . 1.361(2) yes
  O5B H2O5 . 0.90(3) ?
  O7B C7B . 1.357(3) yes
  O7B H2O7 . 0.85(4) ?
  O13B C13B . 1.366(2) yes
  O13B H13B . 0.91(4) ?
  O14B C14B . 1.368(2) yes
  O14B C17B . 1.419(3) yes
  C2B C3B . 1.367(3) ?
  C2B C11B . 1.464(2) ?
  C3B C4B . 1.439(3) ?
  C4B C10B . 1.432(3) ?
  C5B C6B . 1.368(3) ?
  C5B C10B . 1.420(3) ?
  C6B C7B . 1.402(3) ?
  C6B H6B . 0.95(3) ?
  C7B C8B . 1.383(3) ?
  C8B C9B . 1.389(3) ?
  C8B H8B . 1.00(3) ?
  C9B C10B . 1.394(2) ?
  C11B C16B . 1.399(3) ?
  C11B C12B . 1.407(3) ?
  C12B C13B . 1.377(3) ?
  C12B H12B . 0.93(3) ?
  C13B C14B . 1.402(3) ?
  C14B C15B . 1.384(3) ?
  C15B C16B . 1.382(3) ?
  C15B H15B . 1.01(2) ?
  C16B H16B . 0.94(2) ?
  C17B H17D . 0.99(3) ?
  C17B H17E . 1.05(3) ?
  C17B H17F . 0.93(3) ?
  O1W H1W1 . 0.89(2) ?
  O1W H2W1 . 0.87(2) ?
  O2W H1W2 . 0.89(6) ?
  O2W H2W2 . 0.80(6) ?
_cod_database_code 2008369