#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100382.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_8100382
loop_
_publ_author_name
'Mrozek, Agnieszka'
'Karolak-Wojciechowska, Janina'
'Wejroch, Krystyna'
'Lange, Jerzy'
_publ_contact_author_email       agmrozek@mail.p.lodz.pl
_publ_section_title
;
Crystal structure of 1,1,5,5-tetramethyl-1,2,5,6-tetrahydro-3a,4,7a,
8-tetraaza-s-indacene-3,7-dione, C₁₂H₁₆N₄O₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_page_last               332
_journal_volume                  218
_journal_year                    2003
_chemical_formula_iupac          'C12 H16 N4 O2'
_chemical_formula_moiety         'C12 H16 N4 O2'
_chemical_formula_sum            'C12 H16 N4 O2'
_chemical_formula_weight         248.29
_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                 98.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.306(2)
_cell_length_b                   5.7550(10)
_cell_length_c                   11.499(2)
_cell_measurement_temperature    294(1)
_cell_volume                     609.6(2)
_diffrn_ambient_temperature      294(1)
_exptl_crystal_density_diffrn    1.353
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100382
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.86549(15) 0.1154(2) 0.51535(12) 0.0358(4) Uani 1 4 e d . . .
N2 N 1.00665(14) 0.1848(2) 0.56561(12) 0.0318(4) Uani 1 4 e d . . .
O3 O 0.94072(16) 0.4949(2) 0.66801(11) 0.0583(4) Uani 1 4 e d . . .
C4 C 1.0326(2) 0.3669(3) 0.64189(16) 0.0381(4) Uani 1 4 e d . . .
C5 C 1.13145(17) 0.0659(2) 0.54851(13) 0.0298(4) Uani 1 4 e d . . .
C6 C 1.26256(18) 0.1837(3) 0.61289(14) 0.0334(4) Uani 1 4 e d . . .
C7 C 1.19377(19) 0.3748(3) 0.68068(15) 0.0377(4) Uani 1 4 e d . . .
H7A H 1.2155 0.3491 0.7638 0.057 Uiso 1 4 e d R . .
H7B H 1.2311 0.5241 0.6627 0.057 Uiso 1 4 e d R . .
C8 C 1.3527(2) 0.2890(3) 0.52408(17) 0.0521(5) Uani 1 4 e d . . .
H8A H 1.3941 0.1674 0.4823 0.078 Uiso 1 4 e d R . .
H8B H 1.4290 0.3827 0.5650 0.078 Uiso 1 4 e d R . .
H8C H 1.2910 0.3841 0.4694 0.078 Uiso 1 4 e d R . .
C9 C 1.3548(2) 0.0139(3) 0.69466(16) 0.0459(5) Uani 1 4 e d . . .
H9A H 1.3944 -0.1030 0.6488 0.069 Uiso 1 4 e d R . .
H9B H 1.2955 -0.0587 0.7461 0.069 Uiso 1 4 e d R . .
H9C H 1.4324 0.0973 0.7404 0.069 Uiso 1 4 e d 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
N1 C5 1.2785(19) 3_756 ?
N1 N2 1.4156(18) . ?
N2 C4 1.366(2) . ?
N2 C5 1.386(2) . ?
O3 C4 1.199(2) . ?
C4 C7 1.504(3) . ?
C5 N1 1.2785(19) 3_756 ?
C5 C6 1.497(2) . ?
C6 C9 1.532(2) . ?
C6 C8 1.535(2) . ?
C6 C7 1.539(2) . ?
