#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006545.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_2006545
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  1459
_journal_page_last  1462
_publ_section_title
;
2,4,6,8-Tetraazabicyclo[3.3.1]nonane-3,7-dione and
2,4,6,8-Tetraacetyl-2,4,6,8-tetraazabicyclo[3.3.1]nonane-3,7-dione
;
loop_
_publ_author_name
  'Piacenza, Guy'
  'Beguet, Christelle'
  'Wimmer, Eric'
  'Gallo, Roger'
  'Giorgi, Michel'
_chemical_formula_sum  'C5 H8 N4 O2'
_chemical_formula_weight  156.15
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_h-m  'P b c a'
_cell_length_a  11.388(2)
_cell_length_b  10.171(2)
_cell_length_c  11.767(5)
_cell_angle_alpha  90.00(3)
_cell_angle_beta  90.00(3)
_cell_angle_gamma  90.000(10)
_cell_volume  1363.0(10)
_cell_formula_units_z  8
_cell_measurement_temperature  294
_exptl_crystal_density_diffrn  1.52
_exptl_crystal_density_meas  1.500
_diffrn_ambient_temperature  294
_refine_ls_R_factor_obs  .039
_refine_ls_wR_factor_obs  .052
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
  O2  .64121(8)  .21990(10)
  .69705(8)  .0399(3) Uani ?
  O5  .92566(8)  .26890(10)
  1.06035(9)  .0415(3) Uani ?
  N3  .64081(9)  .11390(10)
  .86560(10)
  .0315(3) Uani ?
  N6  .93111(9)  .12940(10)
  .91055(9)  .0344(3) Uani ?
  N4  .76949(9)  .13660(10)
  1.02840(10)
  .0331(3) Uani ?
  N1  .80370(10)
  .10620(10)
  .74780(10)
  .0348(3) Uani ?
  C7  .87240(10)
  .03820(10)
  .83380(10)
  .0340(3) Uani ?
  C2  .69330(10)
  .14990(10)
  .76750(10)
  .0290(3) Uani ?
  C5  .87740(10)
  .18190(10)
  1.00180(10)
  .0292(3) Uani ?
  C8  .70440(10)
  .04670(10)
  .95660(10)
  .0310(3) Uani ?
  C9  .79040(10)
  -.04720(10)
  .90240(10)
  .0392(4) Uani ?
  H1  .643  .005 1.005  .0348 Uiso calc
  H2  .746  -.105  .858  .0447 Uiso calc
  H3  .937  -.014  .793  .0381 Uiso calc
  H5  .837  -.096  .961  .0447 Uiso calc
  H4  .573  .159  .882  .0343 Uiso calc
  H6  .733  .180 1.084  .0363 Uiso calc
  H7  .999  .170  .887  .0386 Uiso calc
  H8  .836  .144  .692  .0388 Uiso calc
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
  O2  .0303(5)  .0571(6)  .0323(4)  -.0037(5)  -.0066(4)  .0099(5)
  O5  .0319(5)  .0564(6)  .0362(5)  -.0074(5)  -.0036(4)  -.0105(6)
  N3  .0279(5)  .0380(6)  .0285(5)  .0000(5)  .0013(5)  .0015(5)
  N6  .0277(5)  .0461(7)  .0295(6)  -.0015(5)  .0030(5)  -.0017(5)
  N4  .0301(5)  .0406(6)  .0286(5)  -.0030(5)  .0030(5)  -.0028(5)
  N1  .0312(5)  .0471(6)  .0261(5)  .0022(6)  .0027(5)  -.0007(6)
  C7  .0343(7)  .0349(7)  .0328(6)  .0072(6)  .0020(6)  -.0057(6)
  C2  .0268(5)  .0344(7)  .0260(6)  -.0053(6)  -.0038(5)  -.0030(6)
  C5  .0272(6)  .0359(6)  .0247(5)  .0022(6)  -.0036(5)  .0023(6)
  C8  .0324(6)  .0300(6)  .0307(6)  -.0043(6)  .0026(5)  .0037(6)
  C9  .0460(8)  .0272(7)  .0446(8)  .0021(6)  -.0001(6)  .0009(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  O2 C2 1.243(2) yes
  O5 C5 1.249(2) no
  N3 C2 1.351(2) no
  N3 C8 1.463(2) no
  N6 C7 1.456(2) no
  N6 C5 1.346(2) no
  N4 C5 1.349(2) no
  N4 C8 1.449(2) no
  N1 C7 1.454(2) yes
  N1 C2 1.352(2) yes
  C7 C9 1.509(2) yes
  C8 C9 1.509(2) no
_cod_database_code 2006545