#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202221.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_2202221
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o878
_journal_page_last  o880
_publ_section_title
;
L-Leucinium oxalate
;
loop_
_publ_author_name
  'K. Rajagopal'
  'R. V. Krishnakumar'
  'M. Subha Nandhini'
  'R. Malathi'
  'S. S. Rajan'
  'S. Natarajan'
_chemical_name_common  'L-Leucinium oxalate'
_chemical_formula_moiety  'C6 H14 N O2 1+, C2 H O4 1-'
_chemical_formula_sum  'C8 H15 N O6'
_chemical_formula_iupac  'C6 H14 N O2 1+, C2 H O4 1-'
_chemical_formula_weight  221.21
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
_cell_length_a  5.674(3)
_cell_length_b  9.803(9)
_cell_length_c  9.906(8)
_cell_angle_alpha  87.37(7)
_cell_angle_beta  99.64(5)
_cell_angle_gamma  100.35(6)
_cell_volume  534.3(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.375
_exptl_crystal_density_meas  1.39(3)
_diffrn_ambient_temperature  293(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
  O11 0.6308(5) 0.2550(2) 0.5904(3) 0.0628(7) Uani d . 1 . . O
  H11 0.6659 0.3331 0.5580 0.094 Uiso calc R 1 . . H
  O12 0.3846(4) 0.2159(2) 0.3905(2) 0.0502(6) Uani d . 1 . . O
  O21 0.6788(6) 0.1131(2) 0.1400(3) 0.0658(8) Uani d . 1 . . O
  H21 0.5955 0.0528 0.1802 0.099 Uiso calc R 1 . . H
  O22 0.8599(4) 0.1733(2) 0.3515(2) 0.0473(5) Uani d . 1 . . O
  O31 0.7642(4) 0.8191(2) 0.2095(3) 0.0508(6) Uani d . 1 . . O
  H31 0.8783 0.7786 0.2082 0.076 Uiso calc R 1 . . H
  O32 0.5463(5) 0.6055(2) 0.1970(3) 0.0584(7) Uani d . 1 . . O
  O33 0.3719(4) 0.92160(19) 0.2395(2) 0.0445(5) Uani d . 1 . . O
  O34 0.1472(4) 0.7104(2) 0.2157(2) 0.0460(5) Uani d . 1 . . O
  O41 0.4537(4) 0.5704(2) 0.5233(2) 0.0483(5) Uani d . 1 . . O
  H41 0.3380 0.6090 0.5267 0.072 Uiso calc R 1 . . H
  O42 0.6609(4) 0.7870(2) 0.5320(3) 0.0520(6) Uani d . 1 . . O
  O43 0.8545(4) 0.4770(2) 0.4831(3) 0.0501(6) Uani d . 1 . . O
  O44 1.0744(4) 0.6853(2) 0.5317(2) 0.0445(5) Uani d . 1 . . O
  N11 0.1556(5) -0.0283(2) 0.4688(3) 0.0444(6) Uani d . 1 . . N
  H11A 0.0906 -0.1084 0.5046 0.067 Uiso calc R 1 . . H
  H11B 0.2202 -0.0448 0.3966 0.067 Uiso calc R 1 . . H
  H11C 0.0408 0.0229 0.4427 0.067 Uiso calc R 1 . . H
  N21 1.1085(5) 0.4117(2) 0.2699(3) 0.0442(6) Uani d . 1 . . N
  H21A 1.1960 0.4836 0.2325 0.066 Uiso calc R 1 . . H
  H21B 1.2064 0.3684 0.3297 0.066 Uiso calc R 1 . . H
  H21C 1.0020 0.4416 0.3128 0.066 Uiso calc R 1 . . H
  C11 0.4550(6) 0.1830(3) 0.5069(3) 0.0424(6) Uani d . 1 . . C
  C12 0.3478(6) 0.0474(3) 0.5730(3) 0.0419(7) Uani d . 1 . . C
  H12 0.4755 -0.0086 0.5996 0.050 Uiso calc R 1 . . H
  C13 0.2465(6) 0.0767(3) 0.7010(3) 0.0485(7) Uani d . 1 . . C
  H13A 0.3721 0.1374 0.7596 0.058 Uiso calc R 1 . . H
  H13B 0.1128 0.1264 0.6727 0.058 Uiso calc R 1 . . H
  C14 0.1571(6) -0.0505(3) 0.7853(3) 0.0510(8) Uani d . 1 . . C
  H14 0.0281 -0.1107 0.7263 0.061 Uiso calc R 1 . . H
  C15 0.0470(9) -0.0023(5) 0.9027(4) 0.0748(12) Uani d . 1 . . C
  H15A -0.0113 -0.0813 0.9565 0.112 Uiso calc R 1 . . H
  H15B -0.0854 0.0440 0.8653 0.112 Uiso calc R 1 . . H
  H15C 0.1688 0.0604 0.9595 0.112 Uiso calc R 1 . . H
  C16 0.3528(8) -0.1329(4) 0.8400(4) 0.0687(10) Uani d . 1 . . C
  H16A 0.2860 -0.2120 0.8909 0.103 Uiso calc R 1 . . H
  H16B 0.4806 -0.0759 0.8989 0.103 Uiso calc R 1 . . H
  H16C 0.4168 -0.1635 0.7651 0.103 Uiso calc R 1 . . H
  C21 0.8314(6) 0.1932(3) 0.2297(3) 0.0417(6) Uani d . 1 . . C
  C22 0.9758(6) 0.3135(3) 0.1601(3) 0.0405(6) Uani d . 1 . . C
  H22 1.0966 0.2773 0.1185 0.049 Uiso calc R 1 . . H
  C23 0.8240(6) 0.3867(3) 0.0483(3) 0.0463(7) Uani d . 1 . . C
  H23A 0.7263 0.4380 0.0912 0.056 Uiso calc R 1 . . H
  H23B 0.7136 0.3168 -0.0084 0.056 Uiso calc R 1 . . H
  C24 0.9670(7) 0.4868(3) -0.0449(3) 0.0518(8) Uani d . 1 . . C
  H24 1.0874 0.5533 0.0126 0.062 Uiso calc R 1 . . H
  C25 0.7928(10) 0.5656(5) -0.1354(4) 0.0753(12) Uani d . 1 . . C
  H25A 0.7118 0.6129 -0.0793 0.113 Uiso calc R 1 . . H
  H25B 0.6749 0.5019 -0.1933 0.113 Uiso calc R 1 . . H
  H25C 0.8813 0.6320 -0.1910 0.113 Uiso calc R 1 . . H
  C26 1.0985(9) 0.4118(5) -0.1313(5) 0.0764(12) Uani d . 1 . . C
  H26A 1.1868 0.4779 -0.1872 0.115 Uiso calc R 1 . . H
  H26B 0.9825 0.3467 -0.1888 0.115 Uiso calc R 1 . . H
  H26C 1.2095 0.3633 -0.0725 0.115 Uiso calc R 1 . . H
  C31 0.5642(5) 0.7285(3) 0.2061(3) 0.0366(6) Uani d . 1 . . C
  C32 0.3423(5) 0.7946(3) 0.2207(3) 0.0357(6) Uani d . 1 . . C
  C41 0.6513(5) 0.6642(3) 0.5247(3) 0.0362(6) Uani d . 1 . . C
  C42 0.8774(5) 0.6016(3) 0.5124(3) 0.0360(6) Uani d . 1 . . C
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
  O11 0.0683(16) 0.0460(13) 0.0585(13) -0.0266(11) 0.0061(12) 0.0024(10)
  O12 0.0443(13) 0.0377(11) 0.0622(14) -0.0047(10) 0.0066(10) 0.0113(10)
  O21 0.0841(19) 0.0412(12) 0.0564(13) -0.0303(12) 0.0111(12) -0.0005(10)
  O22 0.0452(12) 0.0398(11) 0.0521(12) -0.0046(9) 0.0093(9) 0.0072(9)
  O31 0.0326(11) 0.0369(11) 0.0805(16) -0.0050(9) 0.0140(10) -0.0018(10)
  O32 0.0457(13) 0.0322(12) 0.0991(19) -0.0014(10) 0.0247(13) -0.0055(11)
  O33 0.0448(13) 0.0276(9) 0.0591(12) -0.0038(9) 0.0130(10) -0.0033(8)
  O34 0.0332(11) 0.0321(10) 0.0695(13) -0.0077(8) 0.0133(9) -0.0021(9)
  O41 0.0314(11) 0.0366(11) 0.0732(15) -0.0054(9) 0.0096(10) -0.0031(9)
  O42 0.0441(13) 0.0324(11) 0.0783(15) 0.0007(9) 0.0126(11) -0.0012(9)
  O43 0.0426(12) 0.0281(10) 0.0788(15) -0.0054(9) 0.0188(10) -0.0043(9)
  O44 0.0320(11) 0.0315(10) 0.0666(12) -0.0064(8) 0.0107(9) -0.0003(8)
  N11 0.0543(16) 0.0271(11) 0.0479(13) -0.0068(10) 0.0123(11) -0.0002(9)
  N21 0.0478(14) 0.0271(11) 0.0507(13) -0.0093(10) 0.0063(11) 0.0037(9)
  C11 0.0386(16) 0.0296(13) 0.0559(16) -0.0067(11) 0.0121(12) -0.0004(11)
  C12 0.0446(17) 0.0257(12) 0.0518(15) -0.0048(11) 0.0101(12) -0.0001(11)
  C13 0.0530(19) 0.0387(15) 0.0516(16) -0.0050(13) 0.0152(13) -0.0047(12)
  C14 0.053(2) 0.0463(16) 0.0460(15) -0.0133(14) 0.0099(13) 0.0013(12)
  C15 0.073(3) 0.088(3) 0.062(2) -0.005(2) 0.0296(19) 0.0040(19)
  C16 0.077(3) 0.063(2) 0.059(2) 0.000(2) 0.0081(18) 0.0150(16)
  C21 0.0427(16) 0.0273(12) 0.0516(15) -0.0035(11) 0.0086(12) 0.0016(10)
  C22 0.0441(16) 0.0271(12) 0.0470(14) -0.0059(11) 0.0115(12) -0.0001(10)
  C23 0.0455(17) 0.0377(14) 0.0496(15) -0.0043(12) 0.0050(12) 0.0058(11)
  C24 0.060(2) 0.0411(15) 0.0444(15) -0.0122(14) 0.0032(14) 0.0035(11)
  C25 0.096(3) 0.061(2) 0.061(2) 0.006(2) 0.005(2) 0.0207(17)
  C26 0.073(3) 0.092(3) 0.065(2) 0.008(2) 0.024(2) 0.016(2)
  C31 0.0331(14) 0.0313(12) 0.0415(13) -0.0043(10) 0.0064(10) 0.0019(10)
  C32 0.0356(15) 0.0302(13) 0.0379(13) -0.0046(11) 0.0076(10) 0.0000(10)
  C41 0.0369(15) 0.0305(13) 0.0376(12) -0.0031(11) 0.0055(10) 0.0000(10)
  C42 0.0325(14) 0.0285(12) 0.0427(13) -0.0062(11) 0.0074(10) 0.0029(10)
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
  O11 C11 . 1.304(4) ?
  O11 H11 . 0.8200 ?
  O12 C11 . 1.205(4) ?
  O21 C21 . 1.311(4) ?
  O21 H21 . 0.8200 ?
  O22 C21 . 1.202(4) ?
  O31 C31 . 1.306(4) ?
  O31 H31 . 0.8200 ?
  O32 C31 . 1.198(4) ?
  O33 C32 . 1.244(4) ?
  O34 C32 . 1.251(4) ?
  O41 C41 . 1.315(3) ?
  O41 H41 . 0.8200 ?
  O42 C41 . 1.200(4) ?
  O43 C42 . 1.247(4) ?
  O44 C42 . 1.254(3) ?
  N11 C12 . 1.486(4) ?
  N11 H11A . 0.8900 ?
  N11 H11B . 0.8900 ?
  N11 H11C . 0.8900 ?
  N21 C22 . 1.497(4) ?
  N21 H21A . 0.8900 ?
  N21 H21B . 0.8900 ?
  N21 H21C . 0.8900 ?
  C11 C12 . 1.526(4) ?
  C12 C13 . 1.535(4) ?
  C12 H12 . 0.9800 ?
  C13 C14 . 1.525(4) ?
  C13 H13A . 0.9700 ?
  C13 H13B . 0.9700 ?
  C14 C16 . 1.504(6) ?
  C14 C15 . 1.537(6) ?
  C14 H14 . 0.9800 ?
  C15 H15A . 0.9600 ?
  C15 H15B . 0.9600 ?
  C15 H15C . 0.9600 ?
  C16 H16A . 0.9600 ?
  C16 H16B . 0.9600 ?
  C16 H16C . 0.9600 ?
  C21 C22 . 1.518(4) ?
  C22 C23 . 1.521(4) ?
  C22 H22 . 0.9800 ?
  C23 C24 . 1.535(4) ?
  C23 H23A . 0.9700 ?
  C23 H23B . 0.9700 ?
  C24 C25 . 1.513(6) ?
  C24 C26 . 1.516(6) ?
  C24 H24 . 0.9800 ?
  C25 H25A . 0.9600 ?
  C25 H25B . 0.9600 ?
  C25 H25C . 0.9600 ?
  C26 H26A . 0.9600 ?
  C26 H26B . 0.9600 ?
  C26 H26C . 0.9600 ?
  C31 C32 . 1.546(4) ?
  C41 C42 . 1.543(4) ?
_cod_database_code 2202221