#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004932.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_2004932
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1238
_journal_page_last    	1239
_publ_section_title
;
Anti-Cancer Agents.  I. N,N,N',N'-Tetraacetylhexamethylenediamine
;
_chemical_formula_sum    	'C14 H24 N2 O4'
_chemical_formula_weight    	284.4
_symmetry_cell_setting    	monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2-z'
_cell_length_a    	8.978(2)
_cell_length_b    	8.689(2)
_cell_length_c    	10.702(2)
_cell_angle_alpha    	90
_cell_angle_beta    	106.98(3)
_cell_angle_gamma    	90
_cell_volume    	798.5(3)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.183
_cell_measurement_temperature    	295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .8080(3) -.1612(2) .6447(2) .075(1)
O(2) .6246(3) .1100(3) .3325(2) .106(1)
N .7549(2) .0715(2) .5420(2) .039(1)
C(1) .9253(3) .4701(3) .5111(3) .048(1)
C(2) .9186(3) .2947(3) .5145(3) .048(1)
C(3) .7773(3) .2408(3) .5523(3) .043(1)
C(4) .8221(3) -.0235(3) .6494(2) .045(1)
C(5) .9132(5) .0517(4) .7731(3) .075(1)
C(6) .6668(3) .0173(3) .4192(3) .055(1)
C(7) .6250(4) -.1486(3) .3977(4) .068(1)
H(1A) .8361(32) .5043(31) .4363(27) .064(8)
H(2A) .9095(29) .2517(30) .4223(26) .060(7)
H(2B) 1.0140(32) .2589(31) .5847(26) .067(8)
H(3A) .7839(26) .2704(27) .6520(24) .051(7)
H(3B) .6773(30) .2839(28) .4927(24) .056(7)
H(5A) .9903(39) .1106(41) .7529(31) .096(12)
H(7A) .5841(40) -.1914(41) .4896(35) .112(12)
H(7B) .7152(39) -.2137(38) .3995(30) .087(10)
H(7C) .5683(41) -.1632(40) .3249(35) .094(13)
H(1B) .9171(30) .5120(31) .5960(27) .066(8)
H(5B) .9617(42) -.0216(44) .8271(37) .108(13)
H(5C) .8100(54) .1167(50) .8031(40) .156(17)
_cod_database_code 2004932