#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006998.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_2006998
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  247
_journal_page_last  249
_publ_section_title
;
2'-Hydroxy-3'-methoxy-5'-flavonesulfonic Acid Trihydrate:
a New Zwitterion
;
loop_
_publ_author_name
  'Wallet, Jean-Claude '
  'Habsaoui, Amar '
  'Gaydou, Emile M. '
  'Molins, Elies '
  'Miravitlles, Carlos '
_chemical_formula_moiety  'C16 H12 O7 S, 3H2 O'
_chemical_formula_sum  'C16 H18 O10 S'
_chemical_formula_weight  402.36
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  x,1/2-y,z-1/2
  -x,y-1/2,1/2-z
  x,y,z
_cell_length_a  8.6650(10)
_cell_length_b  12.503(2)
_cell_length_c  16.306(2)
_cell_angle_alpha  90
_cell_angle_beta  94.030(10)
_cell_angle_gamma  90
_cell_volume  1762.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.517
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .041
_refine_ls_wR_factor_obs  .101
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
  O1 .3234(2) 1.10290(10)
  .05480(10)
  .0410(10)
  Ueq O
  C2 .2845(2) 1.0304(2) -.00470(10)
  .0330(10)
  Ueq C
  C3 .3437(2) 1.0387(2) -.08030(10)
  .0370(10)
  Ueq C
  C4 .4424(2) 1.1230(2) -.09810(10)
  .0390(10)
  Ueq C
  O4 .5045(2) 1.13220(10)
  -.16730(10)
  .0500(10)
  Ueq O
  C5 .5776(3) 1.2895(2) -.0458(2) .0550(10)
  Ueq C
  C6 .6111(3) 1.3569(2) .0180(2) .0710(10)
  Ueq C
  C7 .5528(3) 1.3403(2) .0940(2) .0720(10)
  Ueq C
  C8 .4551(3) 1.2554(2) .1059(2) .0610(10)
  Ueq C
  C9 .4199(2) 1.1868(2) .04070(10)
  .0430(10)
  Ueq C
  C10 .4795(2) 1.2011(2) -.03540(10)
  .0420(10)
  Ueq C
  C1' .1807(2) .9479(2) .02340(10)
  .0320(10)
  Ueq C
  C2' .1203(2) .8668(2) -.02770(10)
  .0350(10)
  Ueq C
  O2' .1536(2) .86180(10)
  -.10690(10)
  .0500(10)
  Ueq O
  C3' .0223(2) .7890(2) .00330(10)
  .0380(10)
  Ueq C
  O3' -.0299(2) .71560(10)
  -.05350(10)
  .0550(10)
  Ueq O
  C31 -.1076(3) .6243(2) -.0257(2) .0640(10)
  Ueq C
  C4' -.0135(2) .7916(2) .08380(10)
  .0380(10)
  Ueq C
  C5' .0478(2) .8721(2) .13540(10)
  .0330(10)
  Ueq C
  S5' .00830(10)
  .86640(10)
  .24030(10)
  .0380(10)
  Ueq S
  O51 -.1542(2) .84300(10)
  .24240(10)
  .0600(10)
  Ueq O
  O52 .0473(2) .96920(10)
  .27620(10)
  .0590(10)
  Ueq O
  O53 .1062(2) .78110(10)
  .27360(10)
  .0620(10)
  Ueq O
  C6' .1419(2) .9494(2) .10630(10)
  .0330(10)
  Ueq C
  OW1 .2064(2) .5999(2) .18960(10)
  .0660(10)
  Ueq O
  OW2 .7302(2) .6312(2) .2079(2) .0840(10)
  Ueq O
  OW3 .4768(2) .5252(2) .24390(10)
  .0750(10)
  Ueq O
  H3 .3179(2) .9875(2) -.12040(10)
  .064(3) Ueq H
  H4 .492(3)  1.073(2)  -.1998(17) .077(9) Ueq H
  H5 .6190(3) 1.3013(2)  -.0961(2) .064(3) Ueq H
  H6 .6746(3) 1.4156(2) .0106(2) .064(3) Ueq H
  H7 .5798(3) 1.3866(2) .1372(2) .064(3) Ueq H
  H8 .4140(3) 1.2446(2) .1564(2) .064(3) Ueq H
  H2' .117(3)  .8069(12) -.1278(5) .098(3) Ueq H
  H31A -.1289(18) .5759(6) -.0708(3) .098(3) Ueq H
  H31B -.2030(10) .6457(2) -.0041(10) .098(3) Ueq H
  H31C -.0435(8) .5892(8) .0166(7) .098(3) Ueq H
  H4' -.0783(2) .7400(2) .10380(10)
  .064(3) Ueq H
  H6' .1806(2) 1.0033(2) .14140(10)
  .064(3) Ueq H
  H11 .144(3)  .554(2)  .2012(19) .098(3) Ueq H
  H12 .190(4)  .6568(19) .2129(18) .098(3) Ueq H
  H21 .764(4)  .6914(19) .228(2)  .098(3) Ueq H
  H22 .803(3)  .583(2)  .212(2)  .098(3) Ueq H
  H31 .386(3)  .547(3)  .2219(17) .098(3) Ueq H
  H32 .546(3)  .561(2)  .230(2)  .098(3) Ueq 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
_atom_site_aniso_type_symbol
  O1 .0520(10)
  .0380(10)
  .0360(10)
  -.0020(10)
  .0120(10)
  -.0040(10)
  O
  C2 .0330(10)
  .0360(10)
  .0290(10)
  .0040(10)
  .0020(10)
  .0070(10)
  C
  C3 .0350(10)
  .0430(10)
  .0310(10)
  .0020(10)
  .0040(10)
  .0040(10)
  C
  C4 .0320(10)
  .0460(10)
  .0390(10)
  .0130(10)
  .0070(10)
  .0070(10)
  C
  O4 .0480(10)
  .0630(10)
  .0410(10)
  .0080(10)
  .0170(10)
  -.0040(10)
  O
  C5 .054(2) .0460(10)
  .068(2) .0110(10)
  .0160(10)
  -.0030(10)
  C
  C6 .071(2) .048(2) .094(2) -.001(2) .020(2) -.0210(10)
  C
  C7 .083(2) .053(2) .081(2) -.0140(10)
  .015(2) -.0180(10)
  C
  C8 .076(2) .052(2) .0570(10)
  -.0110(10)
  .0180(10)
  -.0110(10)
  C
  C9 .0460(10)
  .0360(10)
  .0470(10)
  .0030(10)
  .0090(10)
  -.0010(10)
  C
  C10 .0390(10)
  .0400(10)
  .0470(10)
  .0080(10)
  .0070(10)
  .0050(10)
  C
  C1' .0330(10)
  .0360(10)
  .0290(10)
  .0030(10)
  .0050(10)
  .0050(10)
  C
  C2' .0390(10)
  .0390(10)
  .0280(10)
  .0000(10)
  .0060(10)
  .0030(10)
  C
  O2' .0670(10)
  .0550(10)
  .0300(10)
  -.0080(10)
  .0160(10)
  -.0150(10)
  O
  C3' .0420(10)
  .0390(10)
  .0330(10)
  -.0040(10)
  .0030(10)
  .0010(10)
  C
  O3' .0710(10)
  .0550(10)
  .0410(10)
  -.0130(10)
  .0110(10)
  -.0210(10)
  O
  C31 .085(2) .0400(10)
  .067(2) -.0080(10)
  .0060(10)
  -.0110(10)
  C
  C4' .0390(10)
  .0400(10)
  .0340(10)
  .0030(10)
  .0060(10)
  .0000(10)
  C
  C5' .0350(10)
  .0370(10)
  .0260(10)
  .0040(10)
  .0050(10)
  .0050(10)
  C
  S5' .0450(10)
  .0430(10)
  .0280(10)
  .0040(10)
  .0100(10)
  .0010(10)
  S
  O51 .0470(10)
  .0870(10)
  .0470(10)
  .0010(10)
  .0170(10)
  -.0080(10)
  O
  O52 .0840(10)
  .0560(10)
  .0410(10)
  -.0080(10)
  .0200(10)
  -.0140(10)
  O
  O53 .0800(10)
  .0720(10)
  .0360(10)
  .0200(10)
  .0130(10)
  .0310(10)
  O
  C6' .0360(10)
  .0370(10)
  .0270(10)
  .0020(10)
  .0030(10)
  .0040(10)
  C
  OW1 .0660(10)
  .0600(10)
  .0740(10)
  .0110(10)
  .0260(10)
  .0010(10)
  O
  OW2 .0550(10)
  .0640(10)
  .135(2) .0200(10)
  .0140(10)
  .0000(10)
  O
  OW3 .0580(10)
  .082(2) .0860(10)
  .0240(10)
  .0190(10)
  .0010(10)
  O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C2 1.353(2) yes
  O1 C9 1.371(2) yes
  C2 C3 1.372(2) yes
  C2 C1' 1.463(3) yes
  C3 C4 1.400(3) yes
  C4 O4 1.288(2) yes
  C4 C10 1.434(3) yes
  C5 C6 1.354(3) ?
  C5 C10 1.411(3) ?
  C6 C7 1.386(4) ?
  C7 C8 1.380(4) ?
  C8 C9 1.383(3) ?
  C9 C10 1.389(3) ?
  C1' C2' 1.391(3) ?
  C1' C6' 1.416(2) ?
  C2' O2' 1.345(2) ?
  C2' C3' 1.408(3) ?
  C3' O3' 1.359(2) ?
  C3' C4' 1.369(2) ?
  O3' C31 1.416(3) ?
  C4' C5' 1.394(3) ?
  C5' C6' 1.370(3) ?
  C5' S5' 1.769(2) ?
  S5' O51 1.441(2) ?
  S5' O52 1.443(2) ?
  S5' O53 1.445(2) ?
  OW1 H11  .82(2) ?
  OW1 H12  .82(2) ?
  OW2 H21  .86(2) ?
  OW2 H22  .87(2) ?
  OW3 H31  .88(2) ?
  OW3 H32  .80(2) ?