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#$Date: 2008-04-05 11:13:02 +0300 (Sat, 05 Apr 2008) $
#$Revision: 340 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100915.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100915
loop_
_publ_author_name
'Prasad, G. S.'
'Vijayan, M.'
_publ_section_title
;
X-ray studies on crystalline complexes involving amino acids and
peptides. XXV. Structures of DL-proline hemisuccinic
acid and glycyl-L-histidinium semisuccinate monohydrate
and a comparative study of amino-acid and peptide complexes of
succinic acid
;
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 348
_journal_page_last 356
_journal_volume 49
_journal_year 1993
_chemical_formula_moiety 'C8 H13 N4 O3 1+,C4 H5 O4 1-,H2 O1'
_chemical_formula_sum 'C12 H20 N4 O8'
_chemical_formula_weight 348.4
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall 'P 2y1'
_symmetry_space_group_name_H-M 'P 1 21 1'
_cell_angle_alpha 90
_cell_angle_beta 90.58
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 4.8640(10)
_cell_length_b 17.071(2)
_cell_length_c 9.3970(10)
_diffrn_radiation_type Cu
_diffrn_radiation_wavelength 1.54184
_exptl_absorpt_coefficient_mu 1.034
_exptl_crystal_density_diffrn 1.48
_exptl_crystal_density_meas 1.450(10)
_exptl_crystal_F_000 368
_[local]_cod_data_source_file al0543.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .6703(4) .5482 .3121(2) .0307(5)
C(2) .4673(4) .6128(2) .3157(2) .0304(6)
C(3) .6131(4) .69160(10) .3257(2) .0237(5)
O(4) .8585(3) .69830(10) .3017(2) .0362(4)
N(5) .4453(3) .74980(10) .3633(2) .0251(4)
C(6) .5390(4) .82910(10) .3907(2) .0231(5)
C(7) .4913(4) .8546(2) .5457(2) .0261(5)
O(8) .3276(4) .81670(10) .6196(2) .0412(5)
O(9) .6176(4) .91440(10) .5853(2) .0355(5)
C(10) .3904(4) .88800(10) .2932(2) .0281(6)
C(11) .4373(4) .87550(10) .1380(2) .0276(5)
N(12) .6404(4) .9137(2) .0644(2) .0307(5)
C(13) .6240(5) .8938(2) -.0716(2) .0355(6)
N(14) .4208(4) .8435(2) -.0881(2) .0367(5)
C(15) .2993(5) .8306(2) .0418(2) .0354(6)
O(21) 1.0155(3) .52350(10) -.1637(2) .0360(4)
O(22) .9467(4) .5280(2) .0679(2) .0452(5)
C(23) .8888(4) .5490(2) -.0567(2) .0301(5)
C(24) .6542(4) .6068(2) -.0781(3) .0359(6)
C(25) .6400(5) .6428(2) -.2256(3) .0364(4)
C(26) .8736(4) .6985(2) -.2489(2) .0306(5)
O(27) 1.0070(4) .7270(2) -.1545(2) .0563(7)
O(28) .9236(5) .7133(2) -.3835(2) .0550(6)
O(W1) .0464(4) .5235(2) .5378(2) .0474(6)
H1N(1) .562(7) .502(2) .332(4) ?
H2N(1) .764(7) .551(2) .228(4) ?
H3N(1) .779(8) .555(3) .380(5) ?
H1C(2) .338(6) .604(2) .401(4) ?
H2C(2) .370(7) .614(2) .224(4) ?
H(N5) .265(7) .737(2) .374(4) ?
H(C6) .740(6) .831(2) .372(3) ?
H1C(10) .190(5) .883(2) .311(3) ?
H2C(10) .453(6) .944(2) .325(3) ?
H(N(12) .772(8) .949(3) .098(4) ?
H(C13) .744(7) .915(2) -.146(4) ?
H(N14) .370(8) .819(2) -.171(4) ?
H(C15) .145(7) .797(2) .056(4) ?
H1C(24) .683(7) .652(2) -.005(4) ?
H2C(24) .491(7) .581(2) -.056(4) ?
H1C(25) .631(7) .602(2) -.298(4) ?
H2C(25) .491(9) .671(3) -.240(5) ?
H(O28) .084(8) .747(3) .609(4) ?
H1W(1) .961(10) .031(4) .369(6) ?
H2W(1) .856(8) -.014(3) .486(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.481(4)
O(4) C(3) 1.222(3)
N(5) C(6) 1.450(3)
C(7) O(8) 1.243(3)
C(6) C(10) 1.537(3)
C(11) N(12) 1.376(4)
N(12) C(13) 1.324(3)
N(14) C(15) 1.379(3)
O(22) C(23) 1.254(3)
C(24) C(25) 1.516(4)
C(26) O(27) 1.197(3)
C(2) C(3) 1.524(4)
C(3) N(5) 1.335(3)
C(6) C(7) 1.540(3)
C(7) O(9) 1.247(4)
C(10) C(11) 1.494(3)
C(11) C(15) 1.357(3)
C(13) N(14) 1.316(4)
O(21) C(23) 1.262(3)
C(23) C(24) 1.520(4)
C(25) C(26) 1.500(4)
C(26) O(28) 1.315(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N(1) C(2) C(3) 110.4(4)
C(2) C(3) N(5) 112.8(4)
C(3) N(5) C(6) 123.3(4)
N(5) C(6) C(10) 111.1(3)
C(6) C(7) O(9) 115.8(3)
C(6) C(1O) C(11) 114.3(3)
C(10) C(11) C(15) 130.7(4)
C(11) N(12) C(13) 109.0(4)
C(13) N(14) C(15) 109.1(4)
O(21) C(23) O(22) 122.5(4)
O(22) C(23) C(24) 118.1(3)
C(24) C(25) C(26) 111.3(3)
C(25) C(26) O(28) 114.2(4)
C(2) C(3) O(4) 121.7(4)
O(4) C(3) N(5) 125.5(4)
N(5) C(6) C(7) 112.4(3)
C(6) C(7) O(8) 119.0(3)
O(8) C(7) O(9) 125.2(3)
C(10) C(11) N(12) 122.7(3)
N(12) C(11) C(15) 106.6(3)
N(12) C(13) N(14) 108.6(3)
N(14) C(15) C(11) 106.6(4)
O(21) C(23) C(24) 119.3(3)
C(23) C(24) C(25) 114.3(4)
C(25) C(26) O(27) 123.7(4)
O(27) C(26) O(28) 122.1(5)