#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006254.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_2006254
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 730
_journal_page_last 732
_publ_section_title
;
L-Histidylglycine Hydrochloride, C~8~H~13~N~4~O~3~^+^.Cl^-^
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
 'Steiner, Thomas'
_chemical_name_common 'His-Gly hydrochloride'
_chemical_formula_moiety 'C8 H13 N4 O3 +, Cl -'
_chemical_formula_sum 'C8 H13 Cl N4 O3'
_chemical_formula_structural 'C8 H13 N4 O3 +, Cl -'
_chemical_formula_weight 248.67
_symmetry_cell_setting 'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
_cell_length_a 16.698(2)
_cell_length_b 7.0361(5)
_cell_length_c 9.7093(13)
_cell_angle_alpha 90.00
_cell_angle_beta 108.754(11)
_cell_angle_gamma 90.00
_cell_volume 1080.2(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.529
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0318
_refine_ls_wR_factor_obs  .0854
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Cl  .88014(4) 1.01863(12)  .66299(7)  .0416(3) Uani d . 1 . Cl
 O1  .64718(11) 1.0354(4)  .4739(2)  .0382(6) Uani d . 1 . O
 O2  .40846(12)  .9918(6)  .0374(2)  .0583(8) Uani d . 1 . O
 O3  .33597(12)  .8863(4)  .1770(2)  .0396(6) Uani d . 1 . O
 N1  .76151(14) 1.2135(4)  .3649(2)  .0301(6) Uani d . 1 . N
 H1N1  .7336(2) 1.3168(14)  .380(2) .073(13) Uiso calc R 1 . H
 H2N1  .7986(9) 1.248(3) .3198(11)  .032(8) Uiso calc R 1 . H
 H3N1  .7894(10) 1.1594(11)  .4509(9)  .062(11) Uiso calc R 1 . H
 N2  .55461(13) 1.0067(4)  .2463(2)  .0330(6) Uani d . 1 . N
 H-N2  .54755(13) 1.0197(4)  .1509(2)  .038(8) Uiso calc R 1 . H
 N3  .80120(14)  .9339(4)  .0518(2)  .0359(6) Uani d . 1 . N
 H-N3  .75125(14)  .9297(4)  -.0201(2)  .055(10) Uiso calc R 1 . H
 N4  .9344(2)  .9602(5)  .1635(3)  .0453(8) Uani d . 1 . N
 H-N4  .9901(2)  .9768(5)  .1801(3)  .099(16) Uiso calc R 1 . H
 C1  .7001(2) 1.0750(5)  .2727(3)  .0299(7) Uani d . 1 . C
 H1  .6741(2) 1.1303(5)  .1734(3)  .023(7) Uiso calc R 1 . H
 C2  .63048(15) 1.0388(6)  .3411(2)  .0288(8) Uani d . 1 . C
 C3  .48263(15)  .9517(5)  .2892(3)  .0328(8) Uani d . 1 . C
 H13  .47416(15) 1.0461(5)  .3602(3)  .052(10) Uiso calc R 1 . H
 H23  .49336(15)  .8247(5)  .3378(3)  .043(10) Uiso calc R 1 . H
 C4  .4030(2)  .9422(5)  .1557(3)  .0337(7) Uani d . 1 . C
 C5  .7428(2)  .8863(5)  .2596(3)  .0349(7) Uani d . 1 . C
 H15  .7656(2)  .8268(5)  .3581(3)  .061(11) Uiso calc R 1 . H
 H25  .6997(2)  .7980(5)  .1960(3)  .044(9) Uiso calc R 1 . H
 C6  .8124(2)  .9111(5)  .1984(3)  .0337(7) Uani d . 1 . C
 C7  .8968(2)  .9281(6)  .2679(3)  .0393(8) Uani d . 1 . C
 H7  .9260(2)  .9189(6)  .3752(3)  .040(8) Uiso calc R 1 . H
 C8  .8753(2)  .9628(6)  .0344(3)  .0429(10) Uani d . 1 . C
 H8  .8852(2)  .9832(6)  -.0607(3)  .043(9) 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
 Cl  .0280(4)  .0476(5)  .0438(4)  -.0004(4)  .0039(3)  .0045(4)
 O1  .0291(9)  .058(2)  .0274(9)  -.0044(12)  .0087(7)  .0026(11)
 O2  .0326(10)  .111(3)  .0286(10)  -.011(2)  .0063(8)  .0138(14)
 O3  .0247(10)  .060(2)  .0321(10)  -.0054(12)  .0063(8)  .0048(11)
 N1  .0221(11)  .039(2)  .0287(12)  -.0039(13)  .0074(9)  -.0008(11)
 N2  .0243(10)  .048(2)  .0251(10)  -.0063(15)  .0062(8)  -.0003(13)
 N3  .0246(12)  .050(2)  .0311(12)  .0012(13)  .0065(10)  -.0041(12)
 N4  .0280(13)  .062(2)  .0451(14)  -.0005(14)  .0113(11)  -.0080(15)
 C1  .0225(14)  .040(2)  .0247(12)  -.0037(14)  .0044(11)  -.0008(12)
 C2  .0222(12)  .035(2)  .0278(14)  -.0007(14)  .0057(11)  .0003(13)
 C3  .0245(14)  .046(2)  .0274(12)  -.0021(15)  .0081(11)  .0048(14)
 C4  .0258(14)  .046(2)  .0308(14)  .000(2)  .0104(11)  .0027(14)
 C5  .0315(15)  .037(2)  .037(2)  -.004(2)  .0117(12)  -.003(2)
 C6  .031(2)  .037(2)  .0313(14)  .004(2)  .0078(11)  -.0010(15)
 C7  .0265(14)  .052(2)  .0373(14)  .003(2)  .0071(11)  -.004(2)
 C8  .034(2)  .057(3)  .040(2)  .001(2)  .0150(13)  -.004(2)
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 C2 . 1.229(3) ?
 O2 C4 . 1.232(3) yes
 O3 C4 . 1.265(4) yes
 N1 C1 . 1.487(4) ?
 N1 H1N1 .  .90 ?
 N1 H2N1 .  .90 ?
 N1 H3N1 .  .90 ?
 N2 C2 . 1.324(3) ?
 N2 C3 . 1.445(3) ?
 N2 H-N2 .  .90 ?
 N3 C8 . 1.317(4) yes
 N3 C6 . 1.384(4) yes
 N3 H-N3 .  .90 ?
 N4 C8 . 1.323(4) yes
 N4 C7 . 1.372(4) yes
 N4 H-N4 .  .90 ?
 C1 C5 . 1.532(4) ?
 C1 C2 . 1.534(3) ?
 C1 H1 . 1.00 ?
 C3 C4 . 1.531(4) ?
 C3 H13 . 1.00 ?
 C3 H23 . 1.00 ?
 C5 C6 . 1.476(4) ?
 C5 H15 . 1.00 ?
 C5 H25 . 1.00 ?
 C6 C7 . 1.358(4) yes
 C7 H7 . 1.00 ?
 C8 H8 . 1.00 ?
_cod_database_code 2006254