#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100880.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100880
loop_
_publ_author_name
'Krause, J. A.'
'Baures, P. W.'
'Eggleston, D. S.'
_publ_section_title
;
 Molecular structures of <small>L</small>-Leu-<small>L</small>-Tyr,
 Gly-<small>D</small>,<small>L</small>-Met.<i>p</i>-toluenesulfonate
 and <small>L</small>-His-<small>L</small>-Leu
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              123
_journal_page_last               130
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H15 N2 O3 S1,C7 H7 O3 S1'
_chemical_formula_sum            'C14 H22 N2 O6 S2'
_chemical_formula_weight         378.47
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.642(4)
_cell_length_b                   15.9510(10)
_cell_length_c                   6.7850(10)
_cell_volume                     3641.0(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.8865
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1600
_[local]_cod_data_source_file    cd0063.cif
_[local]_cod_data_source_block   cd0063b
_cod_original_cell_volume        3641.0(4)
_cod_database_code               2100880
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 .33077(4) .38365(8) .4745(2)
S2D .44963(5) .65350(10) .4228(3)
O1 .27160(10) .7133(3) .1666(6)
O2 .29930(10) .3568(3) .3432(6)
O3 .32850(10) .4740(2) .5120(5)
O4 .33290(10) .3357(2) .6555(5)
O2' .3233(2) .5325(3) -.1134(8)
O2'B .350 .580 -.220
O2"B .310 .520 -.035
O2" .3469(2) .6443(3) -.2623(7)
N1 .22270(10) .6780(3) .4625(6)
N2 .31810(10) .6177(3) .2465(6)
C1 .3761(2) .3685(3) .3486(8)
C1' .2829(2) .6556(3) .2695(7)
C1A .2576(2) .6237(3) .4415(8)
C2A .3452(2) .6427(3) .0921(8)
C2 .4090(2) .3373(3) .4486(9)
C2' .3383(2) .6099(5) -.1170(10)
C2B .3883(2) .6242(4) .1560(8)
C2G .4012(2) .6785(4) .3259(9)
C2E .4401(2) .5558(5) .5380(10)
C2'B .330 .580 -.061
C3 .4451(2) .3349(4) .3460(10)
C4 .4489(2) .3628(4) .1570(10)
C5 .4150(2) .3899(4) .0554(9)
C6 .3790(2) .3932(3) .1541(9)
C7 .4888(2) .3633(5) .0520(10)
H1 .228 .734 .450
H2 .206 .673 .360
H3 .211 .668 .598
H4 .248 .564 .420
H5 .272 .628 .552
H6 .325 .576 .318
H7 .340 .707 .081
H8 .325 .513 -.239
H9 .408 .631 .032
H10 .391 .560 .190
H11 .401 .738 .285
H12 .382 .671 .437
H13 .465 .534 .602
H14 .420 .563 .647
H15 .430 .514 .442
H16 .410 .321 .597
H17 .467 .312 .395
H18 .417 .408 .076
H19 .358 .412 .086
H20 .485 .363 -.100
H21 .505 .414 .061
H22 .501 .321 .078
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O2 1.449(3)
S1 O3 1.465(3)
S1 O4 1.449(3)
S1 C1 1.766(5)
S2D C2G 1.801(5)
S2D C2E 1.773(6)
O1 C1' 1.216(5)
C1 C2 1.389(6)
O2' C2' 1.336(8)
C2A C2' 1.531(8)
O2"B C2'B 1.182
O2" C2' 1.164(8)
C2 C3 1.403(7)
N1 C1A 1.467(5)
N2 C1' 1.340(5)
N2 C2A 1.445(5)
C1' C1A 1.530(6)
O2'B C2'B 1.266
C2A C2B 1.540(6)
C2A C2'B 1.533
C2B C2G 1.507(6)
C3 C4 1.361(8)
C4 C5 1.400(7)
C4 C7 1.520(7)
C5 C6 1.388(6)
C1 C6 1.381(6)