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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005696.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_2005696
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2871
_journal_page_last 	2873
_publ_section_title
;
L-Leucyl-L-alanine Dimethyl Sulfoxide Solvate
;
_chemical_formula_iupac 	'C9 H18 N2 O3 , C2 H6 O S'
_chemical_formula_moiety 	'C9 H18 N2 O3 , C2 H6 O S'
_chemical_formula_sum 	'C11 H24 N2 O4 S'
_chemical_formula_weight 	280.4
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '1/2-x,-y,1/2+z'
 '-x,1/2+y,1/2-z'
 '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M 	'P 21 21 21'
_cell_length_a 	5.197(2)
_cell_length_b 	16.097(2)
_cell_length_c 	18.718(2)
_cell_angle_alpha 	90
_cell_angle_beta 	90
_cell_angle_gamma 	90
_cell_volume 	1565.9(7)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.19
_cell_measurement_temperature 	298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_b_iso_or_equiv
 N1 -.2128(7) .7957(2) .6965(2) 4.11(8)
 C1A -.3028(8) .8593(2) .7484(2) 3.70(8)
 C1B -.2556(9) .8249(2) .8234(2) 4.7(1)
 C1G -.3154(13) .8826(4) .8856(3) 6.7(2)
 C1D1 -.5833(19) .9098(8) .8868(4) 11.9(3)
 C1D2 -.2366(20) .8377(5) .9536(3) 9.9(3)
 C1' -.1541(7) .9386(2) .7356(2) 3.61(8)
 O1' .0765(5) .9372(2) .7248(2) 4.51(7)
 N2 -.2915(6) 1.0080(2) .7374(2) 4.05(8)
 C2A -.1791(8) 1.0911(2) .7326(2) 4.2(1)
 C2B -.1516(18) 1.1148(3) .6537(3) 7.9(2)
 C2' -.3464(9) 1.1533(2) .7713(2) 4.6(1)
 O21' -.2578(7) 1.2251(1) .7785(2) 6.1(1)
 O22' -.5644(7) 1.1329(2) .7906(3) 7.1(1)
 S1 .0659(6) .1503(2) .0329(1) 7.88(7)
 S2 -.0570(9) .0861(2) .0137(2) 6.9(8)
 O3 -.2197(12) .1414(4) .0590(2) 9.9(2)
 C1 .0199(23) .1416(5) -.0631(4) 11.7(4)
 C2 .2067(21) .0541(7) .0562(5) 11.6(3)
 H1 -.035(5) .768(4) .696(3) .08(2)
 H2 -.252(4) .806(4) .657(4) .08(2)
 H3 -.288(3) .762(4) .705(3) .10(2)
 H4 -.484(2) .864(4) .749(4) .08(2)
 H5 -.225(2) .944(5) .871(5) .15(2)
 H6 -.436(2) 1.003(3) .750(3) .04(1)
 H7 -.037(1) 1.106(3) .762(3) .06(1)
 H8 -.341(9) 1.109(5) .624(4) .16(3)
 H9 -.048(21) 1.084(5) .630(5) 2.10(3)
 H10 -.083(13) 1.182(3) .641(3) .07(1)
 H11 -.374 .769 .829 .06
 H12 -.056 .807 .827 .06
 H13 -.704 .854 .896 .16
 H14 -.634 .935 .835 .16
 H15 -.614 .953 .928 .16
 H16 -.343 .781 .959 .13
 H17 -.266 .878 .999 .13
 H18 -.031 .823 .950 .13
_cod_database_code 2005696