#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/89/2008944.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_2008944
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1547
_journal_page_last  1555
_publ_section_title
;
Molecular aggregation in selected crystalline 1:1 complexes of hydrophobic
D- and L-amino acids. III. The L-leucine and L-valine series.
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Dalhus, Bj\/orn'
  'G\"orbitz, Carl Henrik'
_chemical_formula_moiety  'C6 H13 N O2 . C5 H11 N O2 S'
_chemical_formula_sum  'C11 H24 N2 O4 S'
_chemical_formula_structural  'C6 H13 N O2 . C5 H11 N O2 S'
_chemical_formula_weight  280.38
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  5.14510(10)
_cell_length_b  28.0517(5)
_cell_length_c  5.40680(10)
_cell_angle_alpha  90.00
_cell_angle_beta  111.4230(10)
_cell_angle_gamma  90.00
_cell_volume  726.44(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.282
_diffrn_ambient_temperature  150(2)
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
  O1A 0.9540(5) 0.16739(8) 0.7880(4) 0.0150(5) Uani d . 1 . . O
  O2A 0.4939(4) 0.15448(8) 0.6449(4) 0.0148(5) Uani d . 1 . . O
  N1A 0.9440(6) 0.17448(10) 0.2879(5) 0.0114(5) Uani d . 1 . . N
  H1A 1.118(8) 0.1659(15) 0.392(8) 0.017 Uiso d . 1 . . H
  H2A 0.969(7) 0.1686(14) 0.124(8) 0.017 Uiso d . 1 . . H
  H3A 0.924(8) 0.2040(15) 0.317(8) 0.017 Uiso d . 1 . . H
  C1A 0.7237(6) 0.15663(10) 0.6133(6) 0.0112(5) Uani d . 1 . . C
  C2A 0.7293(6) 0.14424(11) 0.3364(6) 0.0119(6) Uani d . 1 . . C
  H4A 0.542(7) 0.1506(3) 0.196(6) 0.014 Uiso calc R 1 . . H
  C3A 0.8081(7) 0.09196(11) 0.3248(7) 0.0156(6) Uani d . 1 . . C
  H5A 0.975(5) 0.0853(2) 0.477(4) 0.019 Uiso calc R 1 . . H
  H6A 0.8532(16) 0.08737(18) 0.168(4) 0.019 Uiso calc R 1 . . H
  C4A 0.5834(7) 0.05554(12) 0.3195(7) 0.0185(6) Uani d . 1 . . C
  H7A 0.502(3) 0.0656(4) 0.448(5) 0.022 Uiso calc R 1 . . H
  C5A 0.3508(8) 0.05305(14) 0.0476(8) 0.0255(7) Uani d . 1 . . C
  H8A 0.271(4) 0.0835(8) 0.000(3) 0.038 Uiso calc R 1 . . H
  H9A 0.213(5) 0.0315(9) 0.0535(16) 0.038 Uiso calc R 1 . . H
  H10A 0.424(2) 0.0426(9) -0.079(4) 0.038 Uiso calc R 1 . . H
  C6A 0.7132(10) 0.00640(15) 0.4021(9) 0.0378(10) Uani d . 1 . . C
  H11A 0.849(6) 0.0079(3) 0.581(6) 0.057 Uiso calc R 1 . . H
  H12A 0.804(6) -0.0036(6) 0.283(5) 0.057 Uiso calc R 1 . . H
  H13A 0.569(4) -0.0162(7) 0.395(6) 0.057 Uiso calc R 1 . . H
  S1B 0.8679(2) 0.41113(3) 0.9810(2) 0.0320(3) Uani d . 1 . . S
  O1B 0.3397(5) 0.25483(9) 0.3168(4) 0.0174(5) Uani d . 1 . . O
  O2B 0.7994(4) 0.26843(9) 0.4514(4) 0.0166(5) Uani d . 1 . . O
  N1B 0.3466(6) 0.24599(10) 0.8117(5) 0.0119(5) Uani d . 1 . . N
  H1B 0.177(8) 0.2545(15) 0.704(9) 0.018 Uiso d . 1 . . H
  H2B 0.357(7) 0.2501(15) 0.995(8) 0.018 Uiso d . 1 . . H
  H3B 0.343(8) 0.2145(15) 0.785(8) 0.018 Uiso d . 1 . . H
  C1B 0.5745(6) 0.26386(10) 0.4913(6) 0.0116(5) Uani d . 1 . . C
  C2B 0.5827(6) 0.27170(11) 0.7754(6) 0.0098(5) Uani d . 1 . . C
  H4B 0.752(7) 0.2587(5) 0.895(5) 0.012 Uiso calc R 1 . . H
  C3B 0.5751(6) 0.32465(12) 0.8404(6) 0.0140(6) Uani d . 1 . . C
  H5B 0.446(4) 0.3413(5) 0.684(4) 0.017 Uiso calc R 1 . . H
  H6B 0.504(2) 0.32821(15) 0.986(4) 0.017 Uiso calc R 1 . . H
  C4B 0.8633(7) 0.34753(13) 0.9222(8) 0.0211(7) Uani d . 1 . . C
  H7B 0.938(3) 0.3416(2) 0.784(4) 0.025 Uiso calc R 1 . . H
  H8B 0.987(4) 0.3321(5) 1.083(5) 0.025 Uiso calc R 1 . . H
  C5B 0.7569(12) 0.4135(2) 1.2591(10) 0.0514(14) Uani d . 1 . . C
  H9B 0.777(8) 0.4444(11) 1.325(5) 0.077 Uiso calc R 1 . . H
  H10B 0.866(7) 0.3929(12) 1.391(6) 0.077 Uiso calc R 1 . . H
  H11B 0.571(7) 0.4044(14) 1.205(3) 0.077 Uiso calc R 1 . . 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
  O1A 0.0122(10) 0.0257(13) 0.0072(10) -0.0035(9) 0.0036(9) -0.0022(8)
  O2A 0.0095(10) 0.0247(12) 0.0121(11) -0.0002(9) 0.0061(9) -0.0011(8)
  N1A 0.0103(11) 0.0155(13) 0.0091(12) -0.0010(10) 0.0044(10) -0.0010(9)
  C1A 0.0155(14) 0.0105(13) 0.0080(13) 0.0032(11) 0.0049(11) 0.0023(9)
  C2A 0.0104(13) 0.0173(15) 0.0087(14) 0.0005(11) 0.0044(12) -0.0001(10)
  C3A 0.0155(15) 0.0159(15) 0.0167(16) 0.0008(12) 0.0075(13) -0.0041(11)
  C4A 0.0209(17) 0.0148(16) 0.0191(16) -0.0002(13) 0.0065(14) -0.0014(12)
  C5A 0.0211(18) 0.0222(19) 0.029(2) -0.0043(14) 0.0035(15) -0.0063(14)
  C6A 0.044(3) 0.022(2) 0.038(3) -0.0060(19) 0.003(2) 0.0005(16)
  S1B 0.0468(6) 0.0167(4) 0.0390(6) -0.0101(4) 0.0233(5) -0.0048(4)
  O1B 0.0117(10) 0.0300(13) 0.0115(12) -0.0037(10) 0.0053(9) -0.0034(9)
  O2B 0.0124(10) 0.0265(13) 0.0134(11) 0.0020(9) 0.0077(9) 0.0009(9)
  N1B 0.0130(12) 0.0164(13) 0.0067(12) -0.0045(10) 0.0041(10) -0.0001(9)
  C1B 0.0142(14) 0.0120(14) 0.0096(14) 0.0026(11) 0.0058(12) 0.0015(10)
  C2B 0.0080(12) 0.0147(14) 0.0060(13) -0.0020(10) 0.0018(10) -0.0008(9)
  C3B 0.0131(14) 0.0180(15) 0.0115(15) 0.0015(12) 0.0053(12) -0.0008(11)
  C4B 0.0176(16) 0.0183(17) 0.029(2) -0.0006(13) 0.0103(15) -0.0012(13)
  C5B 0.081(4) 0.039(3) 0.047(3) -0.018(3) 0.038(3) -0.020(2)
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
  O1A C1A . 1.253(4) yes
  O2A C1A . 1.257(3) yes
  N1A C2A . 1.490(4) yes
  N1A H1A . 0.90(4) ?
  N1A H2A . 0.95(4) ?
  N1A H3A . 0.86(4) ?
  C1A C2A . 1.547(4) yes
  C2A C3A . 1.529(4) yes
  C2A H4A . 1.0020 ?
  C3A C4A . 1.535(5) yes
  C3A H5A . 0.9670 ?
  C3A H6A . 0.9670 ?
  C4A C5A . 1.521(5) yes
  C4A C6A . 1.526(6) yes
  C4A H7A . 0.9734 ?
  C5A H8A . 0.9427 ?
  C5A H9A . 0.9427 ?
  C5A H10A . 0.9427 ?
  C6A H11A . 0.9644 ?
  C6A H12A . 0.9644 ?
  C6A H13A . 0.9644 ?
  S1B C5B . 1.794(4) yes
  S1B C4B . 1.811(4) yes
  O1B C1B . 1.258(4) yes
  O2B C1B . 1.259(3) yes
  N1B C2B . 1.486(4) yes
  N1B H1B . 0.89(4) ?
  N1B H2B . 0.98(4) ?
  N1B H3B . 0.89(4) ?
  C1B C2B . 1.537(4) yes
  C2B C3B . 1.530(4) yes
  C2B H4B . 0.9473 ?
  C3B C4B . 1.525(5) yes
  C3B H5B . 0.9847 ?
  C3B H6B . 0.9847 ?
  C4B H7B . 0.9724 ?
  C4B H8B . 0.9724 ?
  C5B H9B . 0.9297 ?
  C5B H10B . 0.9297 ?
  C5B H11B . 0.9297 ?
_cod_database_code 2008944