#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/4000669.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_4000669
_journal_name_full  'Chemistry of Materials'
_journal_year      2005
_chemical_formula_sum   'C8 H8 Mn N18'
_chemical_formula_weight  411.26
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  12.2831(4)
_cell_length_b  6.36800(10)
_cell_length_c  10.2245(3)
_cell_angle_alpha  90.00
_cell_angle_beta  105.0640(10)
_cell_angle_gamma  90.00
_cell_volume  772.27(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.769
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.5000 0.03103(14) Uani 1 2 d S . .
N1 N 0.14076(10) -0.23529(17) 0.54178(12) 0.0362(3) Uani 1 1 d . . .
N2 N 0.21923(12) -0.24501(19) 0.46531(14) 0.0434(3) Uani 1 1 d . . .
N3 N 0.26910(10) -0.45766(18) 0.63574(13) 0.0334(3) Uani 1 1 d . . .
N4 N 0.33002(10) -0.6052(2) 0.72334(13) 0.0405(3) Uani 1 1 d . . .
N5 N 0.40495(16) -0.9028(3) 0.8022(2) 0.0721(5) Uani 1 1 d . . .
N6 N 0.44593(15) -0.7450(3) 0.89725(18) 0.0783(6) Uani 1 1 d . . .
N7 N 0.10680(13) 0.2217(2) 0.41813(15) 0.0501(4) Uani 1 1 d . . .
N8 N 0.08742(10) 0.29893(17) 0.31065(13) 0.0350(3) Uani 1 1 d . . .
N9 N 0.07072(14) 0.3779(2) 0.20585(15) 0.0616(5) Uani 1 1 d . . .
C1 C 0.29505(13) -0.3800(2) 0.52461(16) 0.0406(4) Uani 1 1 d . . .
H1A H 0.3579 -0.4176 0.4951 0.049 Uiso 1 1 calc R . .
C2 C 0.17197(12) -0.3645(2) 0.64281(15) 0.0382(4) Uani 1 1 d . . .
H2A H 0.1339 -0.3888 0.7089 0.046 Uiso 1 1 calc R . .
C3 C 0.33528(16) -0.8146(3) 0.7006(2) 0.0542(5) Uani 1 1 d . . .
H3A H 0.2947 -0.8841 0.6232 0.065 Uiso 1 1 calc R . .
C4 C 0.40167(16) -0.5689(4) 0.84633(19) 0.0602(5) Uani 1 1 d . . .
H4A H 0.4167 -0.4382 0.8877 0.072 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.0373(2) 0.03211(19) 0.02274(19) 0.00406(11) 0.00604(13) 0.00643(12)
N1 0.0400(8) 0.0373(6) 0.0308(7) 0.0031(5) 0.0082(6) 0.0086(5)
N2 0.0505(8) 0.0438(7) 0.0384(8) 0.0069(6) 0.0162(6) 0.0101(6)
N3 0.0306(7) 0.0373(6) 0.0299(7) 0.0035(5) 0.0034(6) 0.0068(5)
N4 0.0357(7) 0.0484(8) 0.0340(8) 0.0085(6) 0.0028(6) 0.0132(6)
N5 0.0705(12) 0.0795(12) 0.0710(13) 0.0384(11) 0.0268(10) 0.0357(10)
N6 0.0605(11) 0.1235(16) 0.0487(11) 0.0292(11) 0.0104(9) 0.0461(11)
N7 0.0560(9) 0.0541(8) 0.0372(8) 0.0176(6) 0.0068(7) -0.0058(7)
N8 0.0328(7) 0.0368(6) 0.0339(8) 0.0010(6) 0.0062(6) -0.0027(5)
N9 0.0669(11) 0.0793(11) 0.0321(8) 0.0197(8) 0.0011(7) -0.0123(9)
C1 0.0384(9) 0.0426(9) 0.0436(9) 0.0022(7) 0.0157(7) 0.0049(7)
C2 0.0379(8) 0.0451(8) 0.0320(8) 0.0057(6) 0.0101(7) 0.0090(7)
C3 0.0535(10) 0.0473(9) 0.0620(12) 0.0153(9) 0.0155(9) 0.0132(8)
C4 0.0491(11) 0.0894(12) 0.0361(10) 0.0007(10) 0.0005(9) 0.0226(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N9 2.1997(14) 2_545 ?
Mn1 N9 2.1997(14) 4_566 ?
Mn1 N7 2.2327(14) . ?
Mn1 N7 2.2327(14) 3_556 ?
Mn1 N1 2.2434(11) . ?
Mn1 N1 2.2434(11) 3_556 ?
N1 C2 1.2981(18) . ?
N1 N2 1.391(2) . ?
N2 C1 1.2962(19) . ?
N3 C2 1.3511(19) . ?
N3 C1 1.351(2) . ?
N3 N4 1.3772(17) . ?
N4 C4 1.354(2) . ?
N4 C3 1.358(2) . ?
N5 C3 1.291(2) . ?
N5 N6 1.397(3) . ?
N6 C4 1.295(2) . ?
N7 N8 1.1707(17) . ?
N8 N9 1.1527(18) . ?
N9 Mn1 2.1997(14) 2 ?