#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004761.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_2004761
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     936
_journal_page_last     940
_publ_section_title
;
Arene--Arene Stacking in 6,6'-Diphenyl-3,3'-bi-1,2,4,5-tetrazine  and
6-Phenyl-1,2,4,5-tetrazine-3-carbaldehyde Benzoylhydrazone Monohydrate
;
_chemical_formula_sum     ' C16 H10 N8'
_chemical_formula_weight     314.31
_symmetry_cell_setting    'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
'-x,1/2+y,1/2-z'
'-x,-y,-z'
x,1/2-y,1/2+z
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     14.063(3)
_cell_length_b     5.2670(5)
_cell_length_c     18.941(3)
_cell_angle_alpha     90
_cell_angle_beta     98.387(14)
_cell_angle_gamma     90
_cell_volume     1388.0(4)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.504
_cell_measurement_temperature     173(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N22 1.000  .2912(3)  .7335(5)  .20176(14)  .0324(16)
N23 1.000  .2171(3)  .7420(5)  .23762(14)  .0362(16)
N25 1.000  .2842(3) 1.1089(5)  .29904(14)  .0323(16)
N26 1.000  .3585(3) 1.0988(4)  .26384(13)  .0330(16)
N32 1.000  .5053(3)  .7311(5)  .08287(12)  .0309(16)
N33 1.000  .4386(3)  .7229(5)  .12495(13)  .0302(13)
N35 1.000  .5048(3) 1.0928(5)  .18505(13)  .0310(16)
N36 1.000  .5723(3) 1.1010(4)  .14294(12)  .0294(12)
C11 1.000  .1303(3)  .9517(6)  .32127(15)  .0252(14)
C12 1.000  .0576(4)  .7740(6)  .3086(2)  .0344(16)
C13 1.000  -.0223(4)  .7881(6)  .3431(2)  .0384(19)
C14 1.000  -.0302(4)  .9812(6)  .3912(2)  .0396(16)
C15 1.000  .0428(4) 1.1585(6)  .4048(2)  .0374(16)
C16 1.000  .1216(4) 1.1459(6)  .3700(2)  .0365(19)
C21 1.000  .3594(3)  .9124(5)  .21529(15)  .0272(16)
C24 1.000  .2153(3)  .9356(6)  .28439(14)  .0252(16)
C31 1.000  .5690(3)  .9244(6)  .09101(14)  .0262(16)
C34 1.000  .4385(3)  .9103(5)  .17269(15)  .0250(16)
C41 1.000  .6409(3)  .9405(5)  .04213(14)  .0257(16)
C42 1.000  .7065(4) 1.1364(5)  .04714(15)  .0304(16)
C43 1.000  .7753(4) 1.1475(6)  .00253(15)  .0315(16)
C44 1.000  .7788(3)  .9619(5)  -.04905(15)  .0323(16)
C45 1.000  .7122(4)  .7673(6)  -.0560(2)  .0306(16)
C46 1.000  .6438(4)  .7548(6)  -.01088(15)  .0313(16)
H12 1.000  .0624(4)  .6430(6)  .2764(2)  .0410
H13 1.000  -.0709(4)  .6675(6)  .3338(2)  .0460
H14 1.000  -.0841(4)  .9919(6)  .4143(2)  .0480
H15 1.000  .0384(4) 1.2871(6)  .4378(2)  .0450
H16 1.000  .1697(4) 1.2679(6)  .3789(2)  .0440
H42 1.000  .7042(4) 1.2628(5)  .08114(15)  .0370
H43 1.000  .8196(4) 1.2798(6)  .00693(15)  .0380
H44 1.000  .8259(3)  .9684(5)  -.07881(15)  .0390
H45 1.000  .7135(4)  .6447(6)  -.0912(2)  .0370
H46 1.000  .5994(4)  .6230(6)  -.01551(15)  .0370