#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008942.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_2008942
_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 . C4 H9 N O2'
_chemical_formula_sum            'C10 H22 N2 O4'
_[local]_cod_chemical_formula_sum_orig 'C10 H22 N2 O4 '
_chemical_formula_structural  'C6 H13 N O2 . C4 H9 N O2'
_chemical_formula_weight  234.30
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  5.16730(10)
_cell_length_b  23.9998(4)
_cell_length_c  5.40290(10)
_cell_angle_alpha  90.00
_cell_angle_beta  112.0260(10)
_cell_angle_gamma  90.00
_cell_volume  621.13(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.253
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  O1A -0.37691(14) 0.26619(3) 0.01777(13) 0.01991(11) Uani d . 1 . O
  O2A 0.08475(14) 0.25189(4) 0.16423(14) 0.01995(11) Uani d . 1 . O
  N1A -0.36161(15) 0.27616(3) 0.52015(14) 0.01692(10) Uani d . 1 . N
  H1A -0.530(5)  0.2684(10) 0.407(4)  0.025 Uiso d . 1 . H
  H2A -0.352(5)  0.2724(10) 0.693(4)  0.025 Uiso d . 1 . H
  H3A -0.322(5)  0.3120(10) 0.494(5)  0.025 Uiso d . 1 . H
  C1A -0.1441(2) 0.25430(3) 0.19639(14) 0.01473(10) Uani d . 1 . C
  C2A -0.1461(2) 0.24083(3) 0.47417(15) 0.01552(11) Uani d . 1 . C
  H4A 0.042(4)  0.2489(2) 0.615(3)  0.019 Uiso calc R 1 . H
  C3A -0.2231(2) 0.17955(4) 0.4920(2) 0.02004(13) Uani d . 1 . C
  H5A -0.2670(7) 0.17476(8) 0.655(2)  0.024 Uiso calc R 1 . H
  H6A -0.396(3)  0.17094(13) 0.335(2)  0.024 Uiso calc R 1 . H
  C4A 0.0024(2) 0.13704(5) 0.5012(2) 0.02298(14) Uani d . 1 . C
  H7A 0.0768(18) 0.1470(2) 0.367(3)  0.028 Uiso calc R 1 . H
  C5A 0.2410(2) 0.13756(6) 0.7751(3) 0.0290(2) Uani d . 1 . C
  H8A 0.383(3)  0.1116(6) 0.7754(11) 0.044 Uiso calc R 1 . H
  H9A 0.1704(13) 0.1270(7) 0.910(2)  0.044 Uiso calc R 1 . H
  H10A 0.320(3)  0.1744(6) 0.8123(16) 0.044 Uiso calc R 1 . H
  C6A -0.1267(4) 0.07882(6) 0.4383(4) 0.0387(3) Uani d . 1 . C
  H11A 0.019(3)  0.0515(5) 0.450(4)  0.058 Uiso calc R 1 . H
  H12A -0.271(4)  0.0785(2) 0.257(4)  0.058 Uiso calc R 1 . H
  H13A -0.212(4)  0.0690(4) 0.568(4)  0.058 Uiso calc R 1 . H
  O1B 0.25146(15) 0.37041(4) 0.49459(13) 0.02298(14) Uani d . 1 . O
  O2B -0.21119(13) 0.38245(3) 0.35698(14) 0.02008(11) Uani d . 1 . O
  N1B 0.23563(15) 0.35978(3) -0.00512(14) 0.01696(10) Uani d . 1 . N
  H1B 0.407(4)  0.3718(9) 0.117(4)  0.025 Uiso d . 1 . H
  H2B 0.235(4)  0.3634(10) -0.167(4)  0.025 Uiso d . 1 . H
  H3B 0.223(4)  0.3218(9) 0.033(4)  0.025 Uiso d . 1 . H
  C1B 0.0147(2) 0.37989(4) 0.31809(14) 0.01561(11) Uani d . 1 . C
  C2B 0.0016(2) 0.39009(3) 0.03277(14) 0.01530(10) Uani d . 1 . C
  H4B -0.175(3)  0.3754(3) -0.094(2)  0.018 Uiso calc R 1 . H
  C3B 0.0192(2) 0.45213(4) -0.0245(2) 0.02182(14) Uani d . 1 . C
  H5B 0.169(2)  0.4682(3) 0.117(2)  0.026 Uiso calc R 1 . H
  H6B 0.0558(6) 0.45610(8) -0.182(3)  0.026 Uiso calc R 1 . H
  C4B -0.2493(3) 0.48325(6) -0.0570(3) 0.0333(2) Uani d . 1 . C
  H7B -0.2306(14) 0.5228(7) -0.099(4)  0.050 Uiso calc R 1 . H
  H8B -0.284(2)  0.4808(6) 0.111(3)  0.050 Uiso calc R 1 . H
  H9B -0.408(3)  0.4663(6) -0.204(3)  0.050 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 0.0175(2) 0.0298(3) 0.0129(2) 0.0034(2) 0.0062(2) 0.0023(2)
  O2A 0.0165(2) 0.0275(3) 0.0185(2) -0.0006(2) 0.0096(2) 0.0005(2)
  N1A 0.0177(2) 0.0216(3) 0.0127(2) 0.0025(2) 0.0072(2) 0.0011(2)
  C1A 0.0156(2) 0.0176(3) 0.0124(2) -0.0005(2) 0.0068(2) -0.0001(2)
  C2A 0.0158(2) 0.0191(3) 0.0125(2) 0.0004(2) 0.0063(2) 0.0006(2)
  C3A 0.0209(3) 0.0204(3) 0.0201(3) -0.0008(2) 0.0092(2) 0.0022(2)
  C4A 0.0279(4) 0.0203(3) 0.0223(3) 0.0025(3) 0.0111(3) 0.0011(3)
  C5A 0.0260(4) 0.0253(4) 0.0316(5) 0.0027(3) 0.0061(3) 0.0042(4)
  C6A 0.0481(8) 0.0208(5) 0.0394(7) -0.0005(4) 0.0074(6) -0.0041(5)
  O1B 0.0188(2) 0.0378(4) 0.0130(2) 0.0053(2) 0.0066(2) 0.0027(2)
  O2B 0.0171(2) 0.0280(3) 0.0180(2) -0.0014(2) 0.0099(2) -0.0002(2)
  N1B 0.0177(2) 0.0218(3) 0.0125(2) 0.0035(2) 0.0070(2) 0.0012(2)
  C1B 0.0162(2) 0.0194(3) 0.0129(2) -0.0003(2) 0.0074(2) 0.0000(2)
  C2B 0.0158(2) 0.0186(3) 0.0124(2) 0.0009(2) 0.0063(2) 0.0002(2)
  C3B 0.0262(3) 0.0196(3) 0.0234(3) 0.0016(3) 0.0135(3) 0.0029(3)
  C4B 0.0337(5) 0.0250(5) 0.0452(7) 0.0100(4) 0.0193(5) 0.0059(5)
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 . 1.2610(10)
  yes
  O2A C1A . 1.2600(10)
  yes
  N1A C2A . 1.4930(10)
  yes
  N1A H1A . 0.88(2) ?
  N1A H2A . 0.92(2) ?
  N1A H3A . 0.91(2) ?
  C1A C2A . 1.5390(10)
  yes
  C2A C3A . 1.5360(10)
  yes
  C2A H4A . 1.00(2) ?
  C3A C4A . 1.5360(10)
  yes
  C3A H5A . 0.994(14) ?
  C3A H6A . 0.994(14) ?
  C4A C5A . 1.530(2) yes
  C4A C6A . 1.531(2) yes
  C4A H7A . 0.97(2) ?
  C5A H8A . 0.962(15) ?
  C5A H9A . 0.962(15) ?
  C5A H10A . 0.96(2) ?
  C6A H11A . 0.98(2) ?
  C6A H12A . 0.98(2) ?
  C6A H13A . 0.98(2) ?
  O1B C1B . 1.2580(10)
  yes
  O2B C1B . 1.2630(10)
  yes
  N1B C2B . 1.4900(10)
  yes
  N1B H1B . 0.93(2) ?
  N1B H2B . 0.88(2) ?
  N1B H3B . 0.94(2) ?
  C1B C2B . 1.5370(10)
  yes
  C2B C3B . 1.5300(10)
  yes
  C2B H4B . 0.98(2) ?
  C3B C4B . 1.527(2) yes
  C3B H5B . 0.943(15) ?
  C3B H6B . 0.943(15) ?
  C4B H7B . 0.99(2) ?
  C4B H8B . 0.99(2) ?
  C4B H9B . 0.99(2) ?
_cod_database_code 2008942