#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006222.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_2006222
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 783
_journal_page_last 786
_publ_section_title
;
 2,4,6-Tris(diazo)cyclohexane-1,3,5-trione
;
loop_
_publ_author_name
 'Jones, Peter G.'
 'Ahrens, Birte'
 'H\"opfner, Thomas'
 'Hopf, Henning'
_chemical_formula_sum 'C6 N6 O3'
_chemical_formula_weight 204.12
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 63/m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z+1/2'
 'y, -x+y, z+1/2'
 'x-y, x, z+1/2'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z-1/2'
 '-y, x-y, -z-1/2'
 '-x+y, -x, -z-1/2'
_cell_length_a 9.1599(13)
_cell_length_b 9.1599(13)
_cell_length_c 5.445(3)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 120.00
_cell_volume 395.6(2)
_cell_formula_units_Z 2
_cell_measurement_temperature 143(2)
_exptl_crystal_density_diffrn 1.713
_diffrn_ambient_temperature 143(2)
_refine_ls_R_factor_obs  .0291
_refine_ls_wR_factor_obs  .0885
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
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 O  .41446(9)  .00385(9)  .2500  .0249(3) Uani d S 1 . O
 N1  .33774(11)  .25478(10)  .2500  .0226(3) Uani d S 1 . N
 N2  .20295(12)  .21895(13)  .2500  .0331(3) Uani d S 1 . N
 C1  .52808(12)  .15168(12)  .2500  .0196(3) Uani d S 1 . C
 C2  .49860(11)  .29383(12)  .2500  .0207(3) Uani d S 1 . C
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
 O  .0235(4)  .0200(4)  .0272(4)  .0079(3)  .000  .000
 N1  .0223(4)  .0234(4)  .0231(5)  .0121(3)  .000  .000
 N2  .0245(5)  .0372(6)  .0396(6)  .0170(4)  .000  .000
 C1  .0205(5)  .0210(5)  .0170(5)  .0102(4)  .000  .000
 C2  .0185(5)  .0210(5)  .0228(5)  .0100(3)  .000  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 O C1 . 1.2278(11) y
 N1 N2 . 1.1077(12) y
 N1 C2 . 1.3311(12) y
 C1 C2 2_655 1.4506(12) y
 C1 C2 . 1.4560(12) y
 C2 C1 3_665 1.4506(12) ?
_cod_database_code 2006222