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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/2/10/13/2101303.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_2101303
loop_
_publ_author_name
'Suresh, S.'
'Vijayan, M.'
_publ_section_title
;
 X-ray studies on crystalline complexes involving amino acids and
 peptides. XXVIII. Recurrence of characteristic aggregation and
 interaction patterns in the crystal structures of <small>DL</small>-
 and <small>L</small>-lysine formate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              353
_journal_page_last               358
_journal_paper_doi               10.1107/S0108768194013546
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H15 N2 O2 , C H O2'
_chemical_formula_sum            'C7 H16 N2 O4'
_chemical_formula_weight         192.22
_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                 93.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4310(10)
_cell_length_b                   7.5460(10)
_cell_length_c                   12.095(2)
_cell_volume                     494.80(14)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.890
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      1.29(2)
_cod_data_source_file            as0672.cif
_cod_data_source_block           as0672a
_cod_original_cell_volume        494.80(10)
_cod_database_code               2101303
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
O(1) 1.2378(3) -.0069(3) .62890(10) .0387(5)
O(2) 1.2465(3) .1955(2) .49600(10) .0373(5)
N(1) .7460(3) -.0018(2) .6294(2) .0258(5)
C(1) 1.1416(3) .1103(3) .5670(2) .0269(5)
C(2) .8701(4) .1569(3) .5861(2) .0254(5)
C(3) .8679(4) .3112(3) .6681(2) .0301(5)
C(4) .6120(4) .3823(3) .6892(2) .0333(6)
C(5) .6241(4) .5376(3) .7702(2) .0364(6)
C(6) .3790(5) .6329(3) .7703(2) .0371(7)
N(7) .3783(4) .7764(3) .8543(2) .0369(6)
O(11) .0953(4) .4295(3) 1.1417(2) .0490(6)
O(12) .3444(4) .5962(4) 1.0505(2) .0665(8)
C(11) .1405(5) .5389(5) 1.0687(2) .0485(9)
H(1N1) .578(5) .005(5) .630(2) .032(7)
H(2N1) .801(6) -.015(6) .695(3) .045(8)
H(3N1) .795(6) -.085(5) .586(2) .040(8)
H(1C2) .779(4) .188(4) .515(2) .019(5)
H(1C3) .974(5) .415(5) .634(2) .036(7)
H(2C3) .962(5) .267(5) .745(2) .034(7)
H(1C4) .511(6) .421(6) .616(3) .051(9)
H(2C4) .509(7) .301(6) .727(3) .050(8)
H(1C5) .673(6) .500(6) .849(3) .048(8)
H(2C5) .759(6) .620(5) .756(3) .046(8)
H(1C6) .334(6) .681(6) .693(3) .050(8)
H(2C6) .250(6) .552(6) .791(3) .050(8)
H(1N7) .223(7) .840(6) .854(3) .057(9)
H(2N7) .368(6) .731(6) .931(3) .054(9)
H(3N7) .496(7) .842(6) .850(3) .053(10)
H(1C11) -.002(11) .580(9) 1.021(4) .091(14)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(2) C(1) O(1) 126.0(2)
O(2) C(1) C(2) 117.9(2)
O(1) C(1) C(2) 116.0(2)
N(1) C(2) C(3) 111.3(2)
N(1) C(2) C(1) 109.0(2)
C(3) C(2) C(1) 108.3(2)
C(4) C(3) C(2) 114.7(2)
C(3) C(4) C(5) 111.9(2)
C(6) C(5) C(4) 111.2(2)
N(7) C(6) C(5) 112.7(2)
O(12) C(11) O(11) 125.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.253(3)
O(2) C(1) 1.238(3)
N(1) C(2) 1.485(3)
C(1) C(2) 1.547(3)
C(2) C(3) 1.530(3)
C(3) C(4) 1.526(3)
C(4) C(5) 1.526(3)
C(5) C(6) 1.513(3)
C(6) N(7) 1.484(3)
O(11) C(11) 1.244(3)
O(12) C(11) 1.221(4)
