#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200490.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_2200490
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o607
_journal_page_last  o609
_publ_section_title
;
Bis(L-histidinium sulfate) trihydrate
;
loop_
_publ_author_name
  'Srinivasan, N.'
  'Sridhar, B.'
  'Rajaram, R. K.'
_chemical_name_common  'Bis(L-histidinium sulfate) trihydrate'
_chemical_formula_moiety  '2C6 H11 N3 O2 2+, 2S1 O4 2-, 3H2 O'
_chemical_formula_sum  'C6 H14 N3 O7.50 S'
_chemical_formula_iupac  '2C6 H11 N3 O2 2+, 2S1 O4 2-, 3H2 O'
_chemical_formula_weight  280.26
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  8.3400(13)
_cell_length_b  8.9291(11)
_cell_length_c  10.724(2)
_cell_angle_alpha  102.576(13)
_cell_angle_beta  107.704(15)
_cell_angle_gamma  119.667(11)
_cell_volume  592.03(16)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.572
_exptl_crystal_density_meas  1.568
_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
  S1  .03763(15)  .60380(13)  .40015(11)  .0331(3) Uani d . 1 . . S
  O1  .0732(9)  .7682(8)  .3749(7)  .0662(16) Uani d . 1 . . O
  O2  -.0783(7)  .5676(6)  .4815(5)  .0468(10) Uani d . 1 . . O
  O3  .2439(8)  .6471(9)  .4826(7)  .0680(15) Uani d . 1 . . O
  O4  -.0875(10)  .4308(8)  .2637(6)  .0705(15) Uani d . 1 . . O
  S2  .40467(19)  .69101(18)  .03876(15)  .0453(4) Uani d . 1 . . S
  O5  .4892(16)  .7160(10)  -.0605(8)  .111(3) Uani d . 1 . . O
  O6  .3650(10)  .5184(8)  .0550(7)  .0674(15) Uani d . 1 . . O
  O7  .5773(14)  .8652(10)  .1742(8)  .103(3) Uani d . 1 . . O
  O8  .2146(17)  .674(2)  -.027(2)  .148(9) Uani d P  .74(2) . . O
  O8'  .269(3)  .723(2)  .1008(18)  .053(6) Uani d P  .29(2) . . O
  O1A  .4086(7)  .3484(6)  .3882(4)  .0490(10) Uani d . 1 . . O
  O1B  .4502(10)  .3011(8)  .5873(5)  .0653(15) Uani d . 1 . . O
  H1B  .4379  .3866  .6128  .098 Uiso calc R 1 . . H
  C11  .4482(9)  .2748(8)  .4639(6)  .0393(12) Uani d . 1 . . C
  C12  .4990(9)  .1391(7)  .4179(6)  .0330(11) Uani d . 1 . . C
  H12  .3761  .0081  .3857  .040 Uiso calc R 1 . . H
  N11  .5364(8)  .1485(6)  .2909(5)  .0394(10) Uani d . 1 . . N
  H11A  .5661  .0681  .2633  .059 Uiso calc R 1 . . H
  H11B  .6442  .2679  .3170  .059 Uiso calc R 1 . . H
  H11C  .4210  .1149  .2169  .059 Uiso calc R 1 . . H
  C13  .6873(11)  .1832(9)  .5451(6)  .0487(15) Uani d . 1 . . C
  H13A  .8101  .3118  .5759  .058 Uiso calc R 1 . . H
  H13B  .6590  .1837  .6264  .058 Uiso calc R 1 . . H
  C14  .7404(9)  .0479(8)  .5140(7)  .0405(13) Uani d . 1 . . C
  N12  .6058(8)  -.1443(7)  .4802(6)  .0421(11) Uani d . 1 . . N
  H12A  .4835  -.2014  .4748  .051 Uiso calc R 1 . . H
  C15  .6976(11)  -.2250(9)  .4576(9)  .0541(17) Uani d . 1 . . C
  H15  .6392  -.3543  .4302  .065 Uiso calc R 1 . . H
  N13  .8798(12)  -.0955(10)  .4799(10)  .073(2) Uani d . 1 . . N
  H13  .9685  -.1151  .4728  .087 Uiso calc R 1 . . H
  C16  .9155(12)  .0787(11)  .5164(11)  .066(2) Uani d . 1 . . C
  H16 1.0369  .1949  .5385  .079 Uiso calc R 1 . . H
  O2A 1.2077(7)  .1007(7) 1.0362(5)  .0535(11) Uani d . 1 . . O
  O2B  .8902(8)  -.1261(8)  .8411(5)  .0694(15) Uani d . 1 . . O
  H2B  .9554  -.1575  .8136  .104 Uiso calc R 1 . . H
  C21 1.0216(9)  .0283(8)  .9656(6)  .0365(12) Uani d . 1 . . C
  C22  .9210(8)  .1188(8) 1.0076(6)  .0339(11) Uani d . 1 . . C
  H22  .8134  .0320 1.0281  .041 Uiso calc R 1 . . H
  N21 1.0880(7)  .3008(6) 1.1423(4)  .0359(9) Uani d . 1 . . N
  H21A 1.0329  .3567 1.1697  .054 Uiso calc R 1 . . H
  H21B 1.1886  .3790 1.1255  .054 Uiso calc R 1 . . H
  H21C 1.1430  .2763 1.2129  .054 Uiso calc R 1 . . H
  C23  .8163(10)  .1520(9)  .8836(6)  .0404(12) Uani d . 1 . . C
  H23A  .9186  .2224  .8541  .048 Uiso calc R 1 . . H
  H23B  .7009  .0280  .8004  .048 Uiso calc R 1 . . H
  C24  .7332(9)  .2588(8)  .9200(6)  .0359(11) Uani d . 1 . . C
  N22  .8443(9)  .4537(8)  .9632(7)  .0478(12) Uani d . 1 . . N
  H22A  .9671  .5270  .9716  .057 Uiso calc R 1 . . H
  C25  .7365(12)  .5110(10)  .9894(9)  .0557(17) Uani d . 1 . . C
  H25  .7802  .6369 1.0203  .067 Uiso calc R 1 . . H
  N23  .5561(9)  .3623(8)  .9650(7)  .0523(13) Uani d . 1 . . N
  H23  .4585  .3650  .9742  .063 Uiso calc R 1 . . H
  C26  .5496(10)  .2023(10)  .9223(8)  .0492(14) Uani d . 1 . . C
  H26  .4403  .0781  .8992  .059 Uiso calc R 1 . . H
  OW1  .3466(10)  .5063(7)  .6637(6)  .0544(12) Uani d . 1 . . O
  HW1  .361(13)  .526(12)  .752(10)  .06(2) Uiso d . 1 . . H
  HW2  .287(11)  .529(10)  .626(8)  .034(19) Uiso d . 1 . . H
  OW2  .0771(12)  .7555(12)  .7679(7)  .083(2) Uani d . 1 . . O
  HW3  .077(11)  .716(9)  .710(8)  .033(17) Uiso d . 1 . . H
  HW4  .109(17)  .707(14)  .819(12)  .08(3) Uiso d . 1 . . H
  OW3  .9820(10)  .9524(10)  .2202(8)  .092(2) Uani d . 1 . . O
  HW5 1.0135  .8875  .2747  .050 Uiso d . 1 . . H
  HW6  .8465  .9231  .2054  .050 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
  S1  .0424(6)  .0385(6)  .0397(6)  .0314(5)  .0270(5)  .0220(5)
  O1  .076(3)  .073(3)  .122(5)  .063(3)  .070(4)  .075(3)
  O2  .042(2)  .059(3)  .048(2)  .0303(19)  .0312(18)  .0238(19)
  O3  .048(3)  .088(3)  .100(4)  .047(3)  .041(3)  .068(3)
  O4  .090(4)  .071(3)  .057(3)  .056(3)  .042(3)  .009(2)
  S2  .0461(8)  .0567(8)  .0614(9)  .0393(7)  .0330(7)  .0384(7)
  O5  .154(7)  .065(4)  .075(4)  .034(4)  .072(4)  .029(3)
  O6  .086(4)  .065(3)  .106(4)  .058(3)  .072(3)  .056(3)
  O7  .146(7)  .079(4)  .072(4)  .081(5)  .033(4)  .014(3)
  O8  .075(7)  .216(14)  .28(2)  .109(9)  .116(11)  .217(17)
  O8'  .084(12)  .049(9)  .049(10)  .047(8)  .047(8)  .022(7)
  O1A  .070(3)  .054(2)  .0387(18)  .051(2)  .0190(18)  .0196(17)
  O1B  .121(4)  .093(4)  .051(2)  .096(4)  .052(3)  .042(2)
  C11  .036(3)  .041(3)  .037(3)  .027(2)  .009(2)  .014(2)
  C12  .041(3)  .031(2)  .036(2)  .027(2)  .018(2)  .016(2)
  N11  .048(3)  .038(2)  .045(2)  .031(2)  .027(2)  .0205(18)
  C13  .063(4)  .046(3)  .039(3)  .044(3)  .011(3)  .011(2)
  C14  .036(3)  .033(2)  .052(3)  .024(2)  .014(2)  .018(2)
  N12  .042(3)  .042(2)  .054(3)  .030(2)  .024(2)  .027(2)
  C15  .059(4)  .040(3)  .082(5)  .040(3)  .033(4)  .030(3)
  N13  .074(4)  .064(4)  .123(6)  .058(4)  .059(4)  .049(4)
  C16  .047(4)  .047(3)  .110(6)  .029(3)  .040(4)  .041(4)
  O2A  .048(2)  .063(3)  .052(2)  .042(2)  .0201(19)  .015(2)
  O2B  .056(3)  .063(3)  .058(3)  .041(2)  .013(2)  -.010(2)
  C21  .048(3)  .038(3)  .040(3)  .035(3)  .025(2)  .017(2)
  C22  .037(2)  .041(3)  .034(2)  .028(2)  .019(2)  .017(2)
  N21  .047(2)  .045(2)  .0267(19)  .035(2)  .0177(18)  .0152(17)
  C23  .049(3)  .058(3)  .030(2)  .042(3)  .019(2)  .019(2)
  C24  .039(3)  .046(3)  .034(3)  .032(2)  .018(2)  .019(2)
  N22  .046(3)  .048(3)  .067(3)  .034(2)  .032(3)  .033(3)
  C25  .061(4)  .055(4)  .075(5)  .042(3)  .039(4)  .038(3)
  N23  .048(3)  .065(3)  .074(4)  .045(3)  .040(3)  .034(3)
  C26  .039(3)  .051(3)  .061(4)  .030(3)  .025(3)  .022(3)
  OW1  .082(4)  .058(3)  .047(3)  .056(3)  .031(2)  .024(2)
  OW2  .116(5)  .127(6)  .039(3)  .104(5)  .033(3)  .018(3)
  OW3  .076(4)  .102(5)  .100(4)  .048(4)  .039(4)  .068(4)
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
  S1 O1 . 1.451(4) ?
  S1 O4 . 1.452(5) ?
  S1 O2 . 1.458(4) ?
  S1 O3 . 1.469(5) ?
  S2 O8 . 1.436(9) ?
  S2 O5 . 1.443(7) ?
  S2 O7 . 1.459(7) ?
  S2 O6 . 1.471(5) ?
  S2 O8' . 1.581(15) ?
  O8' O8 . 1.20(2) ?
  O1A C11 . 1.218(7) yes
  O1B C11 . 1.286(8) yes
  O1B H1B .  .8200 ?
  C11 C12 . 1.505(8) ?
  C12 N11 . 1.497(7) ?
  C12 C13 . 1.527(8) ?
  C12 H12 .  .9800 ?
  N11 H11A .  .8900 ?
  N11 H11B .  .8900 ?
  N11 H11C .  .8900 ?
  C13 C14 . 1.487(8) ?
  C13 H13A .  .9700 ?
  C13 H13B .  .9700 ?
  C14 C16 . 1.336(10) ?
  C14 N12 . 1.382(8) ?
  N12 C15 . 1.322(9) ?
  N12 H12A .  .8600 ?
  C15 N13 . 1.274(10) ?
  C15 H15 .  .9300 ?
  N13 C16 . 1.366(10) ?
  N13 H13 .  .8600 ?
  C16 H16 .  .9300 ?
  O2A C21 . 1.217(7) yes
  O2B C21 . 1.303(7) yes
  O2B H2B .  .8200 ?
  C21 C22 . 1.517(7) ?
  C22 N21 . 1.477(7) ?
  C22 C23 . 1.530(8) ?
  C22 H22 .  .9800 ?
  N21 H21A .  .8900 ?
  N21 H21B .  .8900 ?
  N21 H21C .  .8900 ?
  C23 C24 . 1.484(8) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C24 C26 . 1.364(9) ?
  C24 N22 . 1.376(8) ?
  N22 C25 . 1.302(10) ?
  N22 H22A .  .8600 ?
  C25 N23 . 1.314(10) ?
  C25 H25 .  .9300 ?
  N23 C26 . 1.370(9) ?
  N23 H23 .  .8600 ?
  C26 H26 .  .9300 ?
  OW1 HW1 .  .88(9) ?
  OW1 HW2 .  .68(8) ?
  OW2 HW3 .  .65(8) ?
  OW2 HW4 .  .82(12) ?
  OW3 HW5 .  .976(6) ?
  OW3 HW6 .  .975(7) ?