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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100789.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_2100789
loop_
_publ_author_name
'Ramaswamy, S.'
'Murthy, M. R. N.'
_publ_section_title
;
 Crystal and molecular structures of propanediamine complexed with
 <small>L</small>- and <small>DL</small>-glutamic acid: effect of
 chirality on propanediamine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              488
_journal_page_last               492
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C3 H12 N2,2(C5 H8 N1 O4)'
_chemical_formula_sum            'C13 H28 N4 O8'
_chemical_formula_weight         368.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_formula_units_Z            4
_cell_length_a                   5.1990(10)
_cell_length_b                   16.8320(10)
_cell_length_c                   20.076(3)
_cell_volume                     1756.6(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_F_000             792
_[local]_cod_data_source_file    as0537.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) -.0952(9) .2174(2) .5916(2)
O(1) .0903(8) .1084(2) .6742(2)
O(2) .4910(7) .1550(2) .6729(2)
C(1) .2530(11) .1567(3) .6568(2)
C(2) .1766(10) .2286(3) .6147(2)
C(3) .2097(11) .3062(3) .6525(2)
C(4) .0650(12) .3096(3) .7187(3)
C(5) .1299(11) .3825(3) .7597(2)
O(6) .0119(8) .3910(2) .8139(2)
O(7) .2963(10) .4288(2) .7400(2)
N(11) .5101(9) .0741(2) .7961(2)
O(11) .2969(8) .1932(2) .8641(2)
O(12) -.0746(8) .1325(2) .8805(2)
C(11) .1546(10) .1358(3) .8588(2)
C(12) .2500(10) .0601(3) .8240(2)
C(13) .2457(12) -.0128(3) .8676(2)
C(14) .4212(13) -.0092(3) .9272(3)
C(15) .4335(12) -.0848(3) .9680(2)
O(16) .5963(11) -.0854(2) 1.0138(2)
O(17) .2958(10) -.1410(2) .9555(2)
N(21) -.2728(11) .2854(3) .8831(3)
C(22) -.3288(13) .3256(3) .9469(3)
C(23) -.5409(12) .3865(3) .9398(3)
C(24) -.4660(11) .4574(3) .8975(3)
N(25) -.6956(9) .5067(3) .8821(2)
H(1N1) -.118(14) .172(3) .561(3)
H(2N1) -.200(13) .198(3) .624(3)
H(3N1) -.138(15) .267(4) .570(3)
H(1C2) .300(10) .237(2) .572(2)
H(1C3) .149(9) .351(2) .624(2)
H(2C3) .378(16) .317(4) .662(3)
H(1C4) .108(9) .265(2) .740(2)
H(2C4) -.113(13) .309(3) .708(2)
H(1N11) .499(9) .104(2) .760(2)
H(2N11) .610(13) .101(3) .829(3)
H(3N11) .565(12) .019(3) .780(2)
H(1C12) .134(11) .050(2) .784(2)
H(1C13) .297(14) -.059(4) .842(3)
H(2C13) .073(11) -.026(2) .883(2)
H(1C14) .370(11) .041(2) .956(2)
H(2C14) .576(11) .005(2) .910(2)
H(1N21) -.384(12) .265(3) .867(2)
H(2N21) -.176(12) .320(3) .850(2)
H(3N21) -.151(19) .228(4) .892(3)
H(1C22) -.174(14) .345(3) .964(2)
H(2C22) -.381(14) .278(3) .977(2)
H(1C23) -.566(15) .405(4) .985(3)
H(2C23) -.693(13) .365(3) .915(3)
H(1C24) -.391(15) .433(4) .848(3)
H(2C24) -.317(15) .495(4) .920(3)
H(1N25) -.806(11) .479(3) .853(2)
H(2N25) -.776(16) .520(4) .926(3)
H(3N25) -.665(11) .554(3) .855(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(1) C(2) 1.499(6)
O(1) C(1) 1.224(6)
O(2) C(1) 1.279(6)
C(1) C(2) 1.528(6)
C(2) C(3) 1.520(6)
C(3) C(4) 1.528(7)
C(4) C(5) 1.515(7)
C(5) O(6) 1.257(6)
C(5) O(7) 1.229(6)
N(11) C(12) 1.482(6)
O(11) C(11) 1.221(6)
O(12) C(11) 1.269(6)
C(11) C(12) 1.535(6)
C(12) C(13) 1.507(6)
C(13) C(14) 1.505(8)
C(14) C(15) 1.514(7)
C(15) O(16) 1.249(7)
C(15) O(17) 1.212(6)
N(21) C(22) 1.477(8)
C(22) C(23) 1.512(8)
C(23) C(24) 1.515(7)
C(24) N(25) 1.486(7)
_cod_database_code 2100789