#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012949.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_2012949
loop_
_publ_author_name
'H\"ubschle, Christian B.'
'Dittrich, Birger'
'Luger, Peter'
_publ_section_title
;
L-Tryptophan formic acid solvate at 183K
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o540
_journal_page_last               o542
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C11 H12 N2 O2 , C H2 O2'
_chemical_formula_moiety         'C11 H12 N2 O2 , C H2 O2'
_chemical_formula_sum            'C12 H14 N2 O4'
_chemical_formula_weight         250.25
_chemical_name_common            'L-Tryptophan formic acid solvate'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3163(3)
_cell_length_b                   8.1348(4)
_cell_length_c                   27.259(2)
_cell_measurement_temperature    183(2)
_cell_volume                     1178.87(12)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.410
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
N1 0.8375(4) 0.1803(3) 0.95189(6) 0.0285(4) Uani d . 1 . . N
C2 0.7169(4) 0.0686(3) 0.92251(7) 0.0260(4) Uani d . 1 . . C
C3 0.5132(4) 0.1397(2) 0.90033(6) 0.0206(3) Uani d . 1 . . C
C4 0.3415(4) 0.4396(3) 0.91063(7) 0.0241(4) Uani d . 1 . . C
C5 0.3909(4) 0.5876(3) 0.93428(7) 0.0283(4) Uani d . 1 . . C
C6 0.6012(5) 0.6056(3) 0.96504(7) 0.0319(5) Uani d . 1 . . C
C7 0.7655(4) 0.4768(3) 0.97318(7) 0.0288(4) Uani d . 1 . . C
C8 0.7143(4) 0.3275(3) 0.94962(6) 0.0242(4) Uani d . 1 . . C
C9 0.5058(4) 0.3075(3) 0.91776(6) 0.0209(4) Uani d . 1 . . C
C10 0.3366(4) 0.0536(2) 0.86617(7) 0.0223(4) Uani d . 1 . . C
C11 0.3690(4) 0.0946(2) 0.81137(6) 0.0198(3) Uani d . 1 . . C
C12 0.2877(4) 0.2696(2) 0.79913(6) 0.0204(3) Uani d . 1 . . C
O13 0.0556(3) 0.29944(19) 0.80642(5) 0.0255(3) Uani d . 1 . . O
O14 0.4480(3) 0.36826(19) 0.78453(5) 0.0278(3) Uani d . 1 . . O
N15 0.6339(3) 0.0692(2) 0.79503(6) 0.0221(3) Uani d . 1 . . N
H1 0.968(6) 0.164(3) 0.9700(10) 0.035(7) Uiso d . 1 . . H
H2 0.795(6) -0.040(4) 0.9198(11) 0.039(8) Uiso d . 1 . . H
H4 0.208(5) 0.429(3) 0.8900(9) 0.026(6) Uiso d . 1 . . H
H5 0.283(6) 0.682(4) 0.9283(10) 0.035(7) Uiso d . 1 . . H
H6 0.635(5) 0.711(3) 0.9802(9) 0.029(7) Uiso d . 1 . . H
H7 0.902(5) 0.486(3) 0.9933(9) 0.021(6) Uiso d . 1 . . H
H11 0.273(6) 0.019(4) 0.7942(9) 0.031(7) Uiso d . 1 . . H
H10A 0.355(5) -0.070(3) 0.8708(9) 0.026(6) Uiso d . 1 . . H
H10B 0.167(5) 0.081(3) 0.8746(9) 0.027(6) Uiso d . 1 . . H
H15A 0.719(5) 0.162(3) 0.8003(9) 0.026(7) Uiso d . 1 . . H
H15B 0.713(7) -0.018(4) 0.8124(10) 0.041(8) Uiso d . 1 . . H
H15C 0.627(5) 0.040(3) 0.7663(10) 0.027(7) Uiso d . 1 . . H
O16 -0.2042(5) 0.7887(2) 0.84447(7) 0.0525(6) Uani d . 1 . . O
O17 -0.0386(4) 0.5973(2) 0.79702(6) 0.0362(4) Uani d . 1 . . O
C18 -0.1563(5) 0.6461(3) 0.83536(8) 0.0329(5) Uani d . 1 . . C
H17 -0.018(7) 0.478(4) 0.8008(11) 0.049(10) Uiso d . 1 . . H
H18 -0.195(6) 0.557(4) 0.8602(10) 0.037(8) Uiso d . 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
N1 0.0245(8) 0.0381(10) 0.0228(7) 0.0063(8) -0.0043(6) 0.0012(7)
C2 0.0281(10) 0.0301(10) 0.0199(7) 0.0063(8) 0.0016(7) 0.0018(7)
C3 0.0218(8) 0.0245(9) 0.0156(7) 0.0017(7) 0.0026(6) 0.0011(6)
C4 0.0251(9) 0.0253(9) 0.0218(7) 0.0024(8) 0.0000(7) -0.0019(7)
C5 0.0340(11) 0.0233(10) 0.0277(9) 0.0014(8) 0.0041(8) -0.0025(7)
C6 0.0410(12) 0.0297(11) 0.0251(8) -0.0091(10) 0.0054(8) -0.0051(8)
C7 0.0270(10) 0.0402(12) 0.0192(7) -0.0085(9) 0.0013(7) -0.0031(7)
C8 0.0222(8) 0.0329(10) 0.0174(7) 0.0003(8) 0.0018(7) 0.0003(7)
C9 0.0221(8) 0.0247(9) 0.0158(7) -0.0001(7) 0.0019(6) 0.0002(6)
C10 0.0250(9) 0.0202(9) 0.0216(7) -0.0014(7) 0.0022(7) 0.0013(6)
C11 0.0207(8) 0.0189(8) 0.0197(7) 0.0013(7) 0.0010(6) -0.0028(6)
C12 0.0231(8) 0.0212(9) 0.0168(7) 0.0015(7) -0.0027(6) -0.0007(6)
O13 0.0226(6) 0.0239(7) 0.0301(7) 0.0036(6) -0.0006(5) -0.0037(5)
O14 0.0278(7) 0.0242(7) 0.0314(7) 0.0007(6) 0.0024(6) 0.0066(6)
N15 0.0229(7) 0.0223(8) 0.0211(7) 0.0033(6) 0.0018(6) -0.0026(6)
O16 0.0837(16) 0.0243(9) 0.0495(10) 0.0205(11) -0.0049(11) -0.0030(7)
O17 0.0496(10) 0.0258(8) 0.0332(7) 0.0058(7) 0.0076(7) 0.0057(6)
C18 0.0420(12) 0.0233(10) 0.0334(10) 0.0091(9) -0.0024(9) 0.0017(8)
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
N1 C8 . 1.366(3) yes
N1 C2 . 1.371(3) yes
N1 H1 . 0.86(3) ?
C2 C3 . 1.368(3) yes
C2 H2 . 0.98(3) ?
C3 C9 . 1.446(3) yes
C3 C10 . 1.496(3) yes
C4 C5 . 1.390(3) ?
C4 C9 . 1.399(3) ?
C4 H4 . 0.91(3) ?
C5 C6 . 1.405(3) yes
C5 H5 . 0.97(3) ?
C6 C7 . 1.382(3) yes
C6 H6 . 0.97(3) ?
C7 C8 . 1.400(3) ?
C7 H7 . 0.91(3) ?
C8 C9 . 1.417(3) ?
C10 C11 . 1.540(3) yes
C10 H10A . 1.01(3) ?
C10 H10B . 0.96(3) ?
C11 N15 . 1.491(3) yes
C11 C12 . 1.524(3) yes
C11 H11 . 0.93(3) ?
C12 O14 . 1.237(2) yes
C12 O13 . 1.273(2) yes
N15 H15A . 0.89(3) ?
N15 H15B . 0.95(3) ?
N15 H15C . 0.82(3) ?
O16 C18 . 1.213(3) yes
O17 C18 . 1.281(3) yes
O17 H17 . 0.99(4) ?
C18 H18 . 1.01(3) ?