
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2012  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
###########################################################################

data_CSD_CIF_SOXGES
_audit_creation_date 2009-07-30
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOXGES
_database_code_depnum_ccdc_archive 'CCDC 731363'
_chemical_formula_sum 'C7 H8 N2 O4'
_chemical_formula_moiety
;
C7 H8 N2 O4
;
_journal_coeditor_code "IUCr BG2234"
_journal_coden_Cambridge 1370
_journal_volume 65
_journal_year 2009
_journal_page_first o1157
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"Jing-Mei Xiao"
_chemical_name_systematic
;
(S)-3-carboxy-2-(imidazol-3-ium-1-yl)propanoate
;
_chemical_name_common
;
(S)-2-(1H-Imidazol-1-yl)succinic acid
;
_cell_volume    826.430
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.48
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'water'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0497
_refine_ls_wR_factor_gt 0.0497
loop_
_citation_database_id_CSD
_citation_special_details
GOMWIP "is a racemate of this entry"
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 7.3212(16)
_cell_length_b 7.9193(16)
_cell_length_c 14.254(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.9679(4) 0.2336(4) 0.6099(2)
C2 C 0.9073(4) 0.4110(4) 0.6415(2)
H1 H 0.98460 0.44500 0.69430
C3 C 0.9360(5) 0.5376(4) 0.5624(2)
H2 H 1.05540 0.51970 0.53460
H3 H 0.84470 0.51930 0.51420
C4 C 0.9226(5) 0.7177(4) 0.5977(2)
C5 C 0.6549(5) 0.4474(5) 0.7626(3)
H4 H 0.72590 0.48260 0.81300
C6 C 0.4741(6) 0.4230(7) 0.7635(3)
H5 H 0.39620 0.43800 0.81440
C7 C 0.5708(5) 0.3653(5) 0.6236(3)
H6 H 0.57190 0.33330 0.56080
N1 N 0.7172(3) 0.4110(3) 0.67364(18)
N2 N 0.4268(4) 0.3725(4) 0.6766(2)
H7 H 0.31750 0.34870 0.65890
O1 O 0.8474(4) 0.1251(3) 0.5944(2)
O2 O 1.1355(3) 0.2163(3) 0.59668(16)
O3 O 0.9107(5) 0.8279(3) 0.52925(19)
H8 H 0.89080 0.92900 0.54890
O4 O 0.9181(5) 0.7543(4) 0.67883(19)
#END
