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#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/09/2100915.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 <small>DL</small>-proline hemisuccinic
 acid and glycyl-<small>L</small>-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_paper_doi               10.1107/S0108768192008504
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        '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)
_cell_volume                     780.2(2)
_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
_cod_data_source_file            al0543.cif
_cod_data_source_block           al0543b
_cod_database_code               2100915
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,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
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_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)
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)
