#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051257.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_7051257
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_publ_section_title
;
Role of weak hydrogen bonds in the crystal structures of phenazine,
5,10-dihydrophenazine and their 1:1 and 3:1 molecular complexes
;
_chemical_name_common
;
1:1 molecular complex of phenazine and 5,10-dihydrophenazine
;
_chemical_formula_moiety  '(C12H8N2). (c12H10N2)'
_chemical_formula_sum   'C24 H18 N4'
_chemical_formula_weight  362.42
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'I 2/a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y, -z'
 'x+1/2, y+1/2, z+1/2'
 '-x+1, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z'
 '-x+1/2, -y+1/2, -z+1/2'
 'x, -y+1/2, z+1/2'
_cell_length_a  11.6466(3)
_cell_length_b  6.2335(2)
_cell_length_c  12.5573(5)
_cell_angle_alpha  90.00
_cell_angle_beta  97.612(2)
_cell_angle_gamma  90.00
_cell_volume  903.61(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.332
_diffrn_ambient_temperature  300(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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.61928(8) 0.0372(2) 0.00753(12) 0.0503(5) Uani 1 d . . .
H4 H 0.6960 0.0613 0.0123 0.058(10) Uiso 0.50 d PR . .
C1 C 0.61340(13) -0.4503(3) 0.17009(14) 0.0508(5) Uani 1 d . . .
H1 H 0.6648 -0.5430 0.2100 0.061 Uiso 1 d R . .
C2 C 0.65496(11) -0.2772(3) 0.11955(12) 0.0444(4) Uani 1 d . . .
H2 H 0.7344 -0.2538 0.1253 0.053 Uiso 1 d R . .
C3 C 0.57859(10) -0.1350(2) 0.05889(12) 0.0384(4) Uani 1 d . . .
C5 C 0.54300(10) 0.1726(2) -0.05124(12) 0.0389(4) Uani 1 d . . .
C6 C 0.58285(11) 0.3512(3) -0.10387(13) 0.0454(4) Uani 1 d . . .
H6 H 0.6620 0.3765 -0.0995 0.054 Uiso 1 d R . .
C7 C 0.50631(13) 0.4883(3) -0.16219(14) 0.0515(5) Uani 1 d . . .
H7 H 0.5338 0.6066 -0.1962 0.062 Uiso 1 d 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
N4 0.0217(5) 0.0586(9) 0.0709(10) 0.0129(7) 0.0066(5) -0.0011(4)
C1 0.0464(8) 0.0532(11) 0.0519(10) 0.0026(8) 0.0035(6) 0.0080(6)
C2 0.0295(6) 0.0544(10) 0.0486(9) -0.0025(7) 0.0028(5) 0.0042(5)
C3 0.0250(6) 0.0452(9) 0.0453(9) -0.0040(6) 0.0053(5) -0.0006(5)
C5 0.0260(6) 0.0455(9) 0.0458(9) -0.0040(6) 0.0069(5) -0.0021(5)
C6 0.0339(7) 0.0505(10) 0.0527(10) -0.0014(7) 0.0096(6) -0.0068(5)
C7 0.0524(9) 0.0485(10) 0.0550(11) 0.0019(7) 0.0119(7) -0.0056(6)
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
N4 C5 1.3685(18) . ?
N4 C3 1.3692(19) . ?
N4 H4 0.9000 . ?
C1 C2 1.372(2) . ?
C1 C7 1.405(2) 5_655 ?
C1 H1 0.9300 . ?
C2 C3 1.4063(19) . ?
C2 H2 0.9300 . ?
C3 C5 1.4260(17) 5_655 ?
C5 C6 1.405(2) . ?
C5 C3 1.4260(17) 5_655 ?
C6 C7 1.374(2) . ?
C6 H6 0.9301 . ?
C7 C1 1.405(2) 5_655 ?
C7 H7 0.9300 . ?