#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007257.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_2007257
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  637
_journal_page_last  641
_publ_section_title
;
Complexes Between L-Leucine and its Precipitants
;
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Hasegawa, Kazuhiro'
  'Ishikawa, Kohki'
  'Kawaoka, Rie'
  'Sano, Chiaki'
  'Iitani, Kinzo'
  'Komatsu, Hiroshi'
  'Nagashima, Nobuya'
_chemical_formula_moiety  'C14 H23 N O5 S, H2 O'
_chemical_formula_sum  'C14 H25 N O6 S'
_chemical_formula_iupac  'C6 H14 N1 O2 1+, C8 H9 O3 S1 1-, H2 O1'
_chemical_formula_weight  335.41
_symmetry_cell_setting  monoclinic
_cell_length_a  6.1630(10)
_cell_length_b  10.199(9)
_cell_length_c  14.140(9)
_cell_angle_alpha  90
_cell_angle_beta  94.112(9)
_cell_angle_gamma  90
_cell_volume  886.50(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.257
_refine_ls_R_factor_obs  .049
_refine_ls_wR_factor_obs  .060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  S  .5604(2)  .3555(2)  .81927(7)
  O1  .1355(6)  .1642(4)  .9769(2)
  O2  .1911(7)  .0894(4)  .8332(3)
  O3  .6218(6)  .4814(4)  .8621(3)
  O4  .3255(5)  .3344(4)  .8166(2)
  O5  .6824(7)  .2475(4)  .8654(3)
  O6  -.3411(6)  .1552(5) 1.0543(3)
  N  -.0407(6)  -.0515(4) 1.0354(3)
  C1  .0114(8)  -.0514(5)  .9350(3)
  C2  .1197(7)  .0793(5)  .9181(3)
  C3  -.1993(8)  -.0738(5)  .8709(4)
  C4  -.1688(9)  -.1123(6)  .7690(4)
  C5  -.3913(9)  -.1077(9)  .7129(5)
  C6  -.0664(9)  -.2479(9)  .7607(5)
  C7  .6316(7)  .3614(6)  .7011(3)
  C8  .8002(9)  .2809(6)  .6757(4)
  C9  .8713(9)  .2810(7)  .5859(4)
  C10  .7648(9)  .3667(9)  .5208(4)
  C11  .6024(9)  .4463(8)  .5445(4)
  C12  .5286(9)  .4486(6)  .6349(4)
  C13  .3454(9)  .5375(7)  .6581(4)
  C14 1.0568(9)  .1973(9)  .5597(5)
  HN1  .0896  -.0420 1.0749
  H1  .1110  -.1202  .9250
  HO2  .2293  .1779  .8348
  HN2  -.1360  .0193 1.0462
  HN3  -.1091  -.1319 1.0495
  H4  -.0762  -.0496  .7427
  H9  .8685  .2241  .7221
  H11  .8082  .3689  .4576
  H12  .5362  .5029  .4975
  H31  -.2795  -.1416  .8986
  H32  -.2812  .0052  .8698
  H51  -.3766  -.1366  .6498
  H52  -.4449  -.0203  .7119
  H53  -.4903  -.1633  .7423
  HO61  -.4802  .1239 1.0785
  H61  -.0606  -.2701  .6957
  H62  -.1513  -.3109  .7909
  HO62  -.3953  .1922  .9966
  H63  .0770  -.2470  .7904
  H131  .0770  -.2470  .6466
  H132  .2180  .5155  .6195
  H133  .3179  .5274  .7230
  H141 1.1866  .2477  .5632
  H142 1.0732  .1253  .6022
  H143 1.0281  .1655  .4968
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
  S  .0407(5)  .0308(5)  .0285(5)  -.0005(6)  .0009(4)  .0027(6)
  O1  .059(2)  .028(2)  .037(2)  -.008(2)  -.004(2)  .002(2)
  O2  .071(3)  .053(2)  .050(2)  -.029(2)  .021(2)  -.017(2)
  O3  .045(2)  .040(2)  .039(2)  -.002(2)  -.002(2)  -.010(2)
  O4  .041(2)  .050(3)  .052(2)  -.012(2)  .006(2)  .007(2)
  O5  .068(3)  .048(2)  .040(2)  .013(2)  -.001(2)  .016(2)
  O6  .046(2)  .062(3)  .044(2)  -.003(2)  -.004(2)  .008(2)
  N  .043(2)  .032(2)  .037(2)  -.006(2)  -.011(2)  .010(2)
  C1  .035(2)  .023(2)  .041(3)  .000(2)  -.006(2)  -.001(2)
  C2  .032(2)  .025(2)  .040(3)  -.001(2)  -.006(2)  .000(2)
  C3  .046(3)  .032(3)  .045(3)  -.004(2)  -.017(2)  .001(2)
  C4  .065(4)  .044(4)  .044(3)  -.014(3)  -.012(3)  .004(2)
  C5  .099(6)  .110(8)  .073(5)  .016(5)  -.058(4)  -.024(5)
  C6  .099(6)  .089(6)  .059(4)  .027(5)  -.017(4)  -.025(4)
  C7  .042(2)  .032(2)  .029(2)  -.010(3)  -.004(2)  -.001(3)
  C8  .051(3)  .044(3)  .034(3)  -.005(3)  -.001(2)  -.004(2)
  C9  .059(4)  .063(4)  .047(3)  -.007(3)  .010(3)  -.014(3)
  C10  .095(5)  .083(5)  .035(3)  -.018(5)  .011(3)  -.001(4)
  C11  .089(5)  .064(4)  .035(3)  -.007(4)  -.011(3)  .011(3)
  C12  .056(3)  .039(3)  .037(3)  -.005(3)  -.007(2)  .007(2)
  C13  .084(5)  .052(4)  .066(4)  .018(4)  -.021(4)  .015(4)
  C14  .089(6)  .110(7)  .076(5)  .010(5)  .030(4)  -.025(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S O3 1.458(4) yes
  S O4 1.461(3) yes
  S O5 1.461(4) yes
  S C7 1.759(4) yes
  O1 C2 1.199(6) yes
  O2 C2 1.312(6) yes
  N C1 1.478(6) yes
  C1 C2 1.518(6) yes
  C1 C3 1.546(6) yes
  C3 C4 1.519(8) yes
  C4 C5 1.535(8) yes
  C4 C6 1.530(10)
  yes
  C7 C8 1.391(7) yes
  C7 C12 1.409(7) yes
  C8 C9 1.373(7) yes
  C9 C10 1.400(10)
  yes
  C9 C14 1.490(10)
  yes
  C10 C11 1.350(10)
  yes
  C11 C12 1.387(8) yes
  C12 C13 1.504(8) yes
_cod_database_code 2007257