#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005162.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_2005162
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1756
_journal_page_last     1759
_publ_section_title
;
L-Cysteine, Monoclinic Form, Redetermination at 120 K
;
_chemical_formula_iupac     'C3 H7 N O2 S'
_chemical_formula_sum     'C3 H7 N O2 S'
_chemical_formula_weight     121.16
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_symmetry_space_group_name_H-M    'P 21'
_cell_length_a     9.441(2)
_cell_length_b     5.2220(10)
_cell_length_c     11.337(4)
_cell_angle_alpha     90.00
_cell_angle_beta     109.00(2)
_cell_angle_gamma     90.00
_cell_volume     528.5(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.523
_cell_measurement_temperature     120(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1A 1  .11263(4)  .82302(8)  .09326(3)  .02145(7)
H7A 1  .134(3)    .592(8)    .148(3)    .043
O1A 1  .08519(9)  .9939(2)  .39891(8)  .01471(14)
O2A 1  .12029(10) 1.3406(2)  .29716(9)  .01687(15)
N1A 1  .33018(10)  .7544(2)  .39478(9)  .01266(14)
H1A 1  .250(3)    .648(6)    .355(2)    .022(6)
H2A 1  .424(3)    .685(6)    .399(2)    .027(6)
H3A 1  .348(3)    .763(7)    .486(3)    .034(7)
C1A 1  .15624(10) 1.1219(2)  .34317(10)  .01158(15)
C2A 1  .29769(11) 1.0033(2)  .32817(10)  .01188(15)
H4A 1  .380(2)   1.117(3)    .3664(10)  .014
C3A 1  .28458(13)  .9734(3)  .19096(11)  .0174(2)
H5A 1  .3736(16)  .8671(19)  .18582(14)  .021
H6A 1  .2926(2) 1.151(3)    .1553(6)  .021
S1B 1  .32276(5) 1.41241(8)  .92329(4)  .02765(9)
H7B 1  .177(4)   1.446(10)   .914(3)    .055
O1B 1  .41579(10) 1.0490(2)  .62518(9)  .01519(14)
O2B 1  .34280(11) 1.4559(2)  .62690(10)  .0181(2)
N1B 1  .15813(11)  .8770(2)  .64868(10)  .0142(2)
H1B 1  .236(3)    .748(7)    .674(2)    .028(6)
H2B 1  .086(3)    .830(7)    .672(3)    .033(7)
H3B 1  .116(4)    .887(9)    .558(3)    .048(9)
C1B 1  .33335(11) 1.2229(2)  .64556(10)  .01153(15)
C2B 1  .21423(11) 1.1327(2)  .70159(10)  .01188(15)
H4B 1  .135(2)   1.250(3)    .6807(5)  .014
C3B 1  .27882(14) 1.1084(3)  .84356(11)  .0171(2)
H5B 1  .3722(17) 1.002(2)    .8654(4)  .020
H6B 1  .2048(14) 1.0156(17)  .8744(6)  .020