#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000531.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_2000531
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1819
_journal_page_last  1821
loop_
_publ_author_name
 'Maurin, J.K.'
 'Paul, I.C.'
 'Curtin, D.Y.'
_chemical_formula_sum  'C11 H14 N2 O2'
_chemical_formula_weight  206.24
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'I 41 c d'
_symmetry_space_group_name_Hall  'I 41b -2c'
_cell_length_a  15.582(5)
_cell_length_b  15.582(5)
_cell_length_c  17.528(5)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  90.
_cell_volume  4255.8
_cell_formula_units_Z  16
_exptl_crystal_density_diffrn  1.288
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  1760
_exptl_absorpt_coefficient_mu  0.054
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71073
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C1 .2764(3) .3003(2) .2519 .034(2)
 C2 .2293(3) .2160(2) .2537(4) .035(2)
 C3 .1329(3) .2326(2) .2621(4) .034(2)
 C4 .0793(3) .1511(2) .2470(4) .038(2)
 C5 .1029(2) .0782(3) .2995(4) .032(2)
 C6 .0914(3) .0870(3) .3822(3) .031(2)
 C7 .0197(3) .1290(3) .4128(4) .043(3)
 C8 .0073(3) .1334(3) .4913(4) .050(3)
 C9 .0660(3) .0964(3) .5399(4) .043(2)
 C10 .1385(3) .0565(3) .5111(4) .043(2)
 C11 .1511(3) .0527(3) .4328(3) .035(2)
 N1 .1346(2) .0072(3) .2779(3) .038(2)
 N2 .3134(3) .3286(3) .3143(3) .038(2)
 O1 .1470(2) .0020(2) .1984(3) .051(2)
 O2 .2763(2) .3447(2) .1921(3) .040(2)
 H(aN) .316(2) .294(2) .351(2) .022(5)
 H(bN) .343(2) .382(2) .316(2) .039(5)
 H(O) .177(3) -.041(3) .192(3) .061(6)
 H2a .2411 .1815 .2013 ?
 H2b .2516 .1784 .3015 ?
 H3a .1202 .2547 .3194 ?
 H3b .1141 .2816 .2218 ?
 H4a .0897 .1309 .1888 ?
 H4b .0123 .1663 .2551 ?
 H7 -.0264 .1583 .3750 ?
 H8 -.0484 .1657 .5140 ?
 H9 .0555 .0985 .6007 ?
 H10 .1850 .0284 .5494 ?
 H11 .2083 .0225 .4107 ?