#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/08/2200891.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_2200891
loop_
_publ_author_name
'Sridhar, B.'
'Srinivasan, N.'
'Rajaram, R. K.'
_publ_section_title
;
Bis(L-tyrosinium) sulfate monohydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o211
_journal_page_last               o214
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '2C9 H12 N O3 1+, O4 S 2-, H2 O'
_chemical_formula_moiety         '2C9 H12 N O3 1+, O4 S 2-, H2 O'
_chemical_formula_sum            'C18 H26 N2 O11 S'
_chemical_formula_weight         478.47
_chemical_name_common            'Bis(L-tyrosinium)sulfate monohydrate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.51(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.473(2)
_cell_length_b                   6.1340(10)
_cell_length_c                   13.785(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1073.8(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      1.478
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 .25941(4) .81125(11) .89163(4) .02933(16) Uani d . 1 . . S
O1 .36827(14) .8817(4) .93233(19) .0640(6) Uani d . 1 . . O
O2 .21975(19) .8441(4) .78079(14) .0628(6) Uani d . 1 . . O
O3 .25070(14) .5815(4) .91718(14) .0468(5) Uani d . 1 . . O
O4 .19654(17) .9470(4) .93750(16) .0536(6) Uani d . 1 . . O
O1A -.03433(13) .8380(4) .00376(12) .0477(5) Uani d . 1 . . O
O1B .13875(13) .8430(4) .09357(12) .0508(6) Uani d . 1 . . O
H1B .1451 .8601 .0370 .076 Uiso calc R 1 . . H
C11 .03881(18) .8262(5) .08282(16) .0354(5) Uani d . 1 . . C
C12 .02644(16) .7944(5) .18729(15) .0322(5) Uani d . 1 . . C
H12 .0589 .9184 .2312 .039 Uiso calc R 1 . . H
N11 -.08765(14) .7891(4) .17486(13) .0342(5) Uani d . 1 . . N
H11A -.0951 .7707 .2361 .051 Uiso calc R 1 . . H
H11B -.1185 .6793 .1336 .051 Uiso calc R 1 . . H
H11C -.1175 .9143 .1475 .051 Uiso calc R 1 . . H
C13 .0803(2) .5842(5) .23941(18) .0372(6) Uani d . 1 . . C
H13A .0396 .4605 .2034 .045 Uiso calc R 1 . . H
H13B .1494 .5753 .2322 .045 Uiso calc R 1 . . H
C14 .09296(18) .5661(5) .35209(17) .0333(5) Uani d . 1 . . C
C15 .0662(2) .3757(5) .39208(19) .0395(6) Uani d . 1 . . C
H15 .0332 .2637 .3475 .047 Uiso calc R 1 . . H
C16 .0875(2) .3486(5) .49709(18) .0405(6) Uani d . 1 . . C
H16 .0697 .2192 .5224 .049 Uiso calc R 1 . . H
C17 .13504(19) .5141(5) .56336(18) .0372(6) Uani d . 1 . . C
C18 .1615(2) .7074(6) .52584(19) .0425(6) Uani d . 1 . . C
H18 .1925 .8207 .5705 .051 Uiso calc R 1 . . H
C19 .14098(19) .7292(5) .42106(18) .0393(6) Uani d . 1 . . C
H19 .1601 .8578 .3962 .047 Uiso calc R 1 . . H
O1C .15267(16) .4830(4) .66619(12) .0516(5) Uani d . 1 . . O
H1C .1801 .5924 .6982 .077 Uiso calc R 1 . . H
O2A .4923(2) .4812(5) .84442(17) .0744(8) Uani d . 1 . . O
O2B .44252(15) .7111(5) .71149(14) .0569(6) Uani d . 1 . . O
H2B .4049 .6086 .6832 .085 Uiso calc R 1 . . H
C21 .4946(2) .6597(5) .8041(2) .0469(7) Uani d . 1 . . C
C22 .56712(18) .8353(5) .86455(17) .0381(6) Uani d . 1 . . C
H22 .5340 .9775 .8430 .046 Uiso calc R 1 . . H
N22 .58447(15) .8046(5) .97646(14) .0381(4) Uani d . 1 . . N
H22A .6269 .9090 1.0123 .057 Uiso calc R 1 . . H
H22B .6139 .6750 .9965 .057 Uiso calc R 1 . . H
H22C .5230 .8115 .9873 .057 Uiso calc R 1 . . H
C23 .67344(18) .8307(7) .84647(19) .0496(7) Uani d . 1 . . C
H23A .7164 .9511 .8832 .060 Uiso calc R 1 . . H
H23B .7098 .6963 .8743 .060 Uiso calc R 1 . . H
C24 .66165(18) .8467(6) .7338(2) .0430(7) Uani d . 1 . . C
C25 .6832(2) .6712(6) .6820(2) .0477(7) Uani d . 1 . . C
H25 .7091 .5433 .7176 .057 Uiso calc R 1 . . H
C26 .6666(2) .6823(6) .5766(2) .0486(7) Uani d . 1 . . C
H26 .6807 .5621 .5422 .058 Uiso calc R 1 . . H
C27 .6294(2) .8711(5) .5241(2) .0422(7) Uani d . 1 . . C
C28 .6082(2) 1.0494(5) .5748(2) .0464(7) Uani d . 1 . . C
H28 .5832 1.1776 .5389 .056 Uiso calc R 1 . . H
C29 .6241(2) 1.0372(6) .6786(2) .0481(7) Uani d . 1 . . C
H29 .6097 1.1579 .7125 .058 Uiso calc R 1 . . H
O2C .61082(17) .8829(4) .42014(15) .0611(6) Uani d . 1 . . O
H2C .6252 .7656 .3996 .092 Uiso calc R 1 . . H
O1W .6820(5) .6122(12) .3231(6) .093(3) Uani d P .609(12) . . O
O2W .6395(7) .6870(13) .2538(7) .066(3) Uani d P .391(12) . . O
H1W .696(5) .586(12) .264(5) .12(2) Uiso d . 1 . . H
H2W1 .6411 .4836 .3110 .050 Uiso d P .609(12) . . H
H2W2 .5963 .7836 .2239 .050 Uiso d P .391(12) . . 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 .0295(3) .0295(3) .0292(3) -.0012(3) .01014(19) .0024(3)
O1 .0347(10) .0522(15) .0999(16) -.0101(10) .0155(10) -.0106(13)
O2 .1007(16) .0515(15) .0327(9) -.0019(14) .0177(9) .0043(11)
O3 .0447(10) .0343(11) .0530(11) -.0022(9) .0050(8) .0109(10)
O4 .0632(12) .0532(13) .0592(11) .0231(11) .0400(9) .0201(11)
O1A .0501(9) .0595(14) .0308(7) .0027(12) .0097(7) .0061(10)
O1B .0447(9) .0755(17) .0358(8) -.0086(12) .0184(7) .0092(11)
C11 .0434(12) .0323(13) .0307(10) -.0039(14) .0126(9) -.0003(13)
C12 .0322(10) .0354(14) .0283(10) -.0025(12) .0090(8) -.0022(12)
N11 .0363(9) .0360(12) .0302(8) .0035(10) .0111(7) -.0013(10)
C13 .0404(12) .0408(15) .0301(11) .0102(12) .0112(9) .0026(11)
C14 .0304(11) .0368(14) .0317(11) .0036(11) .0089(9) .0025(11)
C15 .0441(13) .0346(15) .0377(12) -.0027(12) .0108(10) -.0018(11)
C16 .0486(13) .0340(15) .0389(12) -.0024(13) .0149(10) .0047(12)
C17 .0376(12) .0422(16) .0332(12) -.0004(12) .0135(10) .0034(12)
C18 .0478(14) .0410(15) .0343(12) -.0062(14) .0078(10) -.0007(13)
C19 .0428(12) .0408(15) .0337(11) -.0076(13) .0119(10) .0047(12)
O1C .0728(13) .0524(13) .0292(8) -.0096(12) .0165(8) .0036(10)
O2A .1066(19) .0471(15) .0535(12) -.0208(15) .0054(12) -.0017(12)
O2B .0569(11) .0591(14) .0446(10) -.0113(12) .0034(9) -.0060(11)
C21 .0520(15) .0460(19) .0434(15) -.0071(14) .0170(12) -.0055(14)
C22 .0362(11) .0362(15) .0391(11) -.0004(13) .0090(9) -.0022(13)
N22 .0362(9) .0348(11) .0421(10) -.0027(12) .0115(8) -.0048(12)
C23 .0363(12) .067(2) .0444(12) -.0003(17) .0119(10) .0012(17)
C24 .0316(11) .0487(19) .0485(13) -.0001(13) .0132(10) .0024(14)
C25 .0453(14) .0439(18) .0532(16) .0086(14) .0157(12) .0083(14)
C26 .0475(14) .0466(18) .0538(16) .0098(15) .0195(12) .0011(16)
C27 .0379(12) .0433(18) .0458(13) .0002(13) .0145(10) .0036(13)
C28 .0482(14) .0378(16) .0543(16) .0033(14) .0187(12) .0052(14)
C29 .0481(15) .0412(17) .0587(17) .0000(14) .0228(13) -.0021(15)
O2C .0771(14) .0628(17) .0466(10) .0096(13) .0249(10) .0032(11)
O1W .097(4) .086(4) .088(5) .016(3) .020(3) -.039(4)
O2W .081(5) .054(4) .058(5) .022(4) .017(4) -.008(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 . 1.4501(19) ?
S1 O2 . 1.4545(18) ?
S1 O3 . 1.467(2) ?
S1 O4 . 1.472(2) ?
O1A C11 . 1.203(3) yes
O1B C11 . 1.309(3) yes
O1B H1B . .8200 ?
C11 C12 . 1.517(3) ?
C12 N11 . 1.489(3) ?
C12 C13 . 1.535(4) ?
C12 H12 . .9800 ?
N11 H11A . .8900 ?
N11 H11B . .8900 ?
N11 H11C . .8900 ?
C13 C14 . 1.509(3) ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
C14 C19 . 1.383(4) ?
C14 C15 . 1.390(4) ?
C15 C16 . 1.389(3) ?
C15 H15 . .9300 ?
C16 C17 . 1.373(4) ?
C16 H16 . .9300 ?
C17 O1C . 1.370(3) ?
C17 C18 . 1.387(4) ?
C18 C19 . 1.384(4) ?
C18 H18 . .9300 ?
C19 H19 . .9300 ?
O1C H1C . .8200 ?
O2A C21 . 1.233(4) yes
O2B C21 . 1.274(3) yes
O2B H2B . .8200 ?
C21 C22 . 1.505(4) ?
C22 N22 . 1.493(3) ?
C22 C23 . 1.534(3) ?
C22 H22 . .9800 ?
N22 H22A . .8900 ?
N22 H22B . .8900 ?
N22 H22C . .8900 ?
C23 C24 . 1.511(3) ?
C23 H23A . .9700 ?
C23 H23B . .9700 ?
C24 C25 . 1.375(4) ?
C24 C29 . 1.394(4) ?
C25 C26 . 1.396(4) ?
C25 H25 . .9300 ?
C26 C27 . 1.369(4) ?
C26 H26 . .9300 ?
C27 O2C . 1.371(3) ?
C27 C28 . 1.378(4) ?
C28 C29 . 1.377(4) ?
C28 H28 . .9300 ?
C29 H29 . .9300 ?
O2C H2C . .8200 ?
O1W O2W . 1.042(8) ?
O1W H1W . .91(6) ?
O1W H2W1 . .945(7) ?
O2W H1W . .96(7) ?
O2W H2W1 . 1.472(9) ?
O2W H2W2 . .837(9) ?