#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202540.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_2202540
loop_
_publ_author_name
'Chen, Can-Yu'
'Wei, Zan-Bin'
'Zhou, Zhao-Hui'
'Ng, Seik Weng'
_publ_section_title
;
 Morpholinium dihydrogen citrate hydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1030
_journal_page_last               o1032
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C4 H10 N O , C6 H7 O7, H2 O'
_chemical_formula_sum            'C10 H19 N O9'
_chemical_formula_weight         297.26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3774(6)
_cell_length_b                   12.4823(7)
_cell_length_c                   18.4370(10)
_cell_measurement_temperature    298(2)
_cell_volume                     2618.3(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.508
_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               2202540
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
O1 0.7018(2) 0.4461(2) 0.32430(10) 0.0458(5) Uani d . 1 . . O
O2 0.8506(2) 0.5350(2) 0.27680(10) 0.0370(4) Uani d . 1 . . O
O3 0.7367(2) 0.5590(2) 0.66230(10) 0.0451(5) Uani d D 1 . . O
O4 0.6867(2) 0.4115(2) 0.60370(10) 0.0516(6) Uani d . 1 . . O
O5 0.9106(2) 0.36940(10) 0.48910(10) 0.0424(5) Uani d D 1 . . O
O6 0.7354(2) 0.30100(10) 0.46100(10) 0.0379(5) Uani d . 1 . . O
O7 0.63570(10) 0.49840(10) 0.45610(10) 0.0290(4) Uani d D 1 . . O
O8 0.3538(2) 0.2267(2) 0.24040(10) 0.0481(5) Uani d . 1 . . O
O1w 0.9859(2) 0.1797(2) 0.50150(10) 0.0497(6) Uani d D 1 . . O
N1 0.5971(2) 0.2640(2) 0.25740(10) 0.0371(5) Uani d D 1 . . N
C1 0.7892(2) 0.5054(2) 0.32950(10) 0.0266(5) Uani d . 1 . . C
C2 0.8230(2) 0.5481(2) 0.40410(10) 0.0273(5) Uani d . 1 . . C
C3 0.7591(2) 0.4941(2) 0.46780(10) 0.0244(5) Uani d . 1 . . C
C4 0.7850(2) 0.5521(2) 0.53880(10) 0.0269(5) Uani d . 1 . . C
C5 0.7300(2) 0.4999(2) 0.60410(10) 0.0280(5) Uani d . 1 . . C
C6 0.7983(2) 0.3765(2) 0.47270(10) 0.0258(5) Uani d . 1 . . C
C7 0.5131(2) 0.2781(2) 0.31810(10) 0.0420(6) Uani d . 1 . . C
C8 0.4100(2) 0.2064(2) 0.3076(2) 0.0479(7) Uani d . 1 . . C
C9 0.4334(2) 0.2074(2) 0.1824(2) 0.0464(7) Uani d . 1 . . C
C10 0.5379(2) 0.2798(2) 0.18650(10) 0.0409(6) Uani d . 1 . . C
H3o 0.708(3) 0.526(3) 0.699(2) 0.090(10) Uiso d D 1 . . H
H5o 0.930(3) 0.3030(10) 0.491(2) 0.060(10) Uiso d D 1 . . H
H7o 0.626(3) 0.476(3) 0.4130(10) 0.060(10) Uiso d D 1 . . H
H1w1 1.0590(10) 0.168(3) 0.502(2) 0.060(10) Uiso d D 1 . . H
H1w2 0.950(3) 0.125(2) 0.485(2) 0.080(10) Uiso d D 1 . . H
H1n1 0.628(3) 0.2020(10) 0.260(2) 0.060(10) Uiso d D 1 . . H
H1n2 0.653(2) 0.307(2) 0.265(2) 0.060(10) Uiso d D 1 . . H
H2a 0.8068 0.6243 0.4056 0.033 Uiso calc R 1 . . H
H2b 0.9070 0.5388 0.4107 0.033 Uiso calc R 1 . . H
H4a 0.8694 0.5551 0.5457 0.032 Uiso calc R 1 . . H
H4b 0.7564 0.6251 0.5352 0.032 Uiso calc R 1 . . H
H7a 0.4871 0.3521 0.3200 0.050 Uiso calc R 1 . . H
H7b 0.5515 0.2613 0.3637 0.050 Uiso calc R 1 . . H
H8a 0.4357 0.1323 0.3092 0.058 Uiso calc R 1 . . H
H8b 0.3544 0.2173 0.3468 0.058 Uiso calc R 1 . . H
H9a 0.3933 0.2185 0.1366 0.056 Uiso calc R 1 . . H
H9b 0.4593 0.1334 0.1841 0.056 Uiso calc R 1 . . H
H10a 0.5920 0.2636 0.1474 0.049 Uiso calc R 1 . . H
H10b 0.5132 0.3538 0.1817 0.049 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
O1 0.0530(10) 0.0560(10) 0.0280(10) -0.0270(10) 0.0020(10) -0.0090(10)
O2 0.0450(10) 0.0440(10) 0.0220(10) -0.0100(10) 0.0040(10) -0.0010(10)
O3 0.0710(10) 0.0430(10) 0.0210(10) -0.0160(10) 0.0060(10) -0.0020(10)
O4 0.082(2) 0.0420(10) 0.0310(10) -0.0230(10) 0.0070(10) 0.0010(10)
O5 0.0330(10) 0.0270(10) 0.0670(10) 0.0030(10) -0.0090(10) 0.001(9)
O6 0.0390(10) 0.0230(10) 0.0510(10) -0.0030(10) -0.0040(10) -0.0010(10)
O7 0.0270(10) 0.0320(10) 0.0290(10) 0.0020(10) -0.0010(10) 0.0000(10)
O8 0.0260(10) 0.0600(10) 0.0590(10) -0.0020(10) -0.0050(10) 0.0020(10)
O1w 0.0350(10) 0.0350(10) 0.079(2) 0.0090(10) -0.0140(10) -0.0060(10)
N1 0.0250(10) 0.0340(10) 0.0530(10) -0.0010(10) -0.0050(10) -0.0030(10)
C1 0.0330(10) 0.0230(10) 0.0240(10) 0.0000(10) -0.0010(10) -0.0010(10)
C2 0.0300(10) 0.0250(10) 0.0260(10) -0.0030(10) 0.0010(10) -0.0010(10)
C3 0.0270(10) 0.0240(10) 0.0220(10) -0.0030(10) 0.0000(10) -0.0010(10)
C4 0.0320(10) 0.0250(10) 0.0240(10) -0.0010(10) 0.0010(10) -0.0010(10)
C5 0.0280(10) 0.0310(10) 0.0250(10) -0.0010(10) -0.0010(10) 0.0020(10)
C6 0.0290(10) 0.0270(10) 0.0220(10) -0.0030(10) 0.0020(10) -0.0010(10)
C7 0.039(2) 0.050(2) 0.037(2) 0.0040(10) -0.0040(10) -0.0030(10)
C8 0.038(2) 0.054(2) 0.052(2) -0.0020(10) 0.0060(10) 0.0080(10)
C9 0.042(2) 0.054(2) 0.044(2) -0.0040(10) -0.0100(10) -0.0050(10)
C10 0.040(2) 0.044(2) 0.0390(10) 0.0010(10) 0.0020(10) 0.0030(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
O1 C1 . 1.243(3) yes
O2 C1 . 1.253(3) yes
O3 C5 . 1.304(3) yes
O4 C5 . 1.207(3) yes
O5 C6 . 1.316(3) yes
O6 C6 . 1.203(3) yes
O7 C3 . 1.421(3) yes
O8 C8 . 1.418(3) yes
O8 C9 . 1.421(3) yes
N1 C7 . 1.482(3) yes
N1 C10 . 1.484(3) yes
C1 C2 . 1.524(3) yes
C2 C3 . 1.536(3) yes
C3 C4 . 1.525(3) yes
C3 C6 . 1.536(3) yes
C4 C5 . 1.505(3) yes
C7 C8 . 1.489(4) yes
C9 C10 . 1.496(4) yes
O3 H3o . 0.850(10) no
O5 H5o . 0.860(10) no
O7 H7o . 0.850(10) no
O1w H1w1 . 0.850(10) no
O1w H1w2 . 0.850(10) no
N1 H1n1 . 0.850(10) no
N1 H1n2 . 0.850(10) no
C2 H2a . 0.97 no
C2 H2b . 0.97 no
C4 H4a . 0.97 no
C4 H4b . 0.97 no
C7 H7a . 0.97 no
C7 H7b . 0.97 no
C8 H8a . 0.97 no
C8 H8b . 0.97 no
C9 H9a . 0.97 no
C9 H9b . 0.97 no
C10 H10a . 0.97 no
C10 H10b . 0.97 no