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#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000669.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_paper_doi               10.1021/cm0521830
_journal_year                    2005
_chemical_formula_sum            'C8 H8 Mn N18'
_chemical_formula_weight         411.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2831(4)
_cell_length_b                   6.36800(10)
_cell_length_c                   10.2245(3)
_cell_measurement_temperature    293(2)
_cell_volume                     772.27(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.769
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000669
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'
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_
_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 ?
