#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100612.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_8100612
loop_
_publ_author_name
'Ianelli, Sandra'
'Carcelli, Mauro'
_publ_section_title
;
Crystal structure of bis(phthalazino)azine, C₈H₆N₃
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              203
_journal_page_last               204
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     'C8 H6 N3'
_chemical_formula_sum            'C8 H6 N3'
_chemical_formula_weight         144.16
_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                90.000(5)
_cell_angle_beta                 110.570(10)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.847(3)
_cell_length_b                   4.7060(10)
_cell_length_c                   14.058(4)
_cell_measurement_temperature    293(2)
_cell_volume                     671.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.425
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100612
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
N1 N 0.95094(17) 0.4088(4) 0.50467(14) 0.0461(6) Uani 1 4 d . . .
N2 N 0.9370(2) 0.2722(5) 0.34071(14) 0.0528(6) Uani 1 4 d . . .
N3 N 0.8903(2) 0.1122(5) 0.25492(14) 0.0632(7) Uani 1 4 d . . .
C1 C 0.8990(2) 0.2550(5) 0.42395(17) 0.0413(6) Uani 1 4 d . . .
C2 C 0.7938(2) 0.0548(5) 0.41631(17) 0.0428(6) Uani 1 4 d . . .
C5 C 0.7409(3) 0.0246(6) 0.4932(2) 0.0543(7) Uani 1 4 d . . .
C8 C 0.6390(3) -0.2958(6) 0.3165(2) 0.0620(8) Uani 1 4 d . . .
C3 C 0.7432(2) -0.1054(5) 0.32768(18) 0.0502(7) Uani 1 4 d . . .
C6 C 0.6386(3) -0.1628(7) 0.4796(2) 0.0677(9) Uani 1 4 d . . .
C4 C 0.7988(3) -0.0679(6) 0.2503(2) 0.0639(8) Uani 1 4 d . . .
C7 C 0.5878(3) -0.3184(7) 0.3910(2) 0.0703(9) Uani 1 4 d . . .
H5 H 0.779(2) 0.140(5) 0.5571(17) 0.066(8) Uiso 1 4 d . . .
H8 H 0.614(2) -0.414(5) 0.2552(18) 0.068(8) Uiso 1 4 d . . .
H6 H 0.602(2) -0.175(5) 0.5303(18) 0.076(9) Uiso 1 4 d . . .
H2N H 0.994(3) 0.410(6) 0.3387(18) 0.072(9) Uiso 1 4 d . . .
H7 H 0.522(3) -0.452(6) 0.386(2) 0.097(11) Uiso 1 4 d . . .
H4 H 0.771(2) -0.200(4) 0.1845(16) 0.053(6) Uiso 1 4 d . . .
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 C1 1.296(3) . y
N1 N1 1.409(3) 3_766 y
N2 N3 1.360(3) . y
N2 C1 1.373(3) . y
N3 C4 1.289(3) . y
C1 C2 1.454(3) . ?
C2 C3 1.393(3) . ?
C2 C5 1.397(3) . ?
C5 C6 1.378(4) . ?
C8 C7 1.350(4) . ?
C8 C3 1.407(3) . ?
C3 C4 1.429(3) . ?
C6 C7 1.382(4) . ?
