#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008581.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_2008581
loop_
_publ_author_name
'Bartnik, Romuald'
'Faure, Ren\'e'
'Gebicki, Krzysztof'
_publ_section_title
;
Dimorphism of 2,3,5,6-tetraphenylpyrazine
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1034
_journal_page_last               1037
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C28 H20 N2'
_chemical_formula_structural     'C28 H20 N2'
_chemical_formula_sum            'C28 H20 N2'
_chemical_formula_weight         384.48
_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
_cell_angle_beta                 134.450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.210(2)
_cell_length_b                   5.5390(6)
_cell_length_c                   17.192(2)
_cell_measurement_temperature    291
_cell_volume                     1034.0(3)
_diffrn_ambient_temperature      291
_exptl_crystal_density_diffrn    1.235
_refine_ls_R_factor_obs          .060
_refine_ls_wR_factor_obs         .137
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008581
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
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 .0370(2) .0536(6) .0338(2) .0001(3) .02440(10) .0013(3)
C2 .0378(2) .0449(6) .0344(2) .0008(3) .02520(10) .0008(3)
C3 .0394(2) .0469(6) .0348(2) .0006(3) .02610(10) .0013(3)
C21 .0366(2) .0502(6) .0326(2) -.0001(3) .0244(2) -.0007(3)
C22 .0458(3) .0500(7) .0372(3) -.0017(4) .0277(2) .0017(3)
C23 .0441(3) .0641(9) .0439(4) -.0095(4) .0273(2) -.0058(4)
C24 .0376(3) .0730(10) .0407(3) -.0001(4) .0230(2) .0001(4)
C25 .0456(4) .0660(9) .0443(3) .0073(5) .0267(2) .0133(4)
C26 .0428(3) .0567(7) .0443(3) .0018(4) .0293(2) .0070(4)
C31 .0362(2) .0524(6) .0312(2) -.0044(3) .02300(10) -.0019(3)
C32 .0453(3) .0512(6) .0419(3) .0003(4) .0320(2) .0007(3)
C33 .0541(3) .0680(9) .0507(3) -.0023(4) .0408(2) -.0061(4)
C34 .0580(3) .0722(9) .0484(3) -.0146(4) .0423(2) -.0083(4)
C35 .0561(3) .0643(8) .0426(3) -.0087(4) .0348(2) .0033(4)
C36 .0483(3) .0579(8) .0422(3) .0018(4) .0306(2) .0075(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
N1 .05755(6) .4290(2) .10303(6) .0418(2) Uani 1.000
C2 .12471(8) .4901(2) .08229(7) .0391(2) Uani 1.000
C3 -.06561(7) .4383(2) .02371(6) .0403(2) Uani 1.000
C21 .26004(7) .4879(2) .17938(6) .0396(2) Uani 1.000
C22 .33647(8) .6721(3) .20043(7) .0456(3) Uani 1.000
C23 .46106(8) .6731(3) .29672(8) .0539(3) Uani 1.000
C24 .50959(9) .4900(3) .37171(9) .0544(3) Uani 1.000
C25 .43460(10) .3044(3) .35096(9) .0563(3) Uani 1.000
C26 .31113(8) .3042(3) .25631(8) .0490(3) Uani 1.000
C31 -.12985(7) .3855(3) .05835(6) .0405(2) Uani 1.000
C32 -.21683(8) .5435(3) .03429(7) .0448(3) Uani 1.000
C33 -.26866(9) .5022(3) .07444(8) .0538(3) Uani 1.000
C34 -.23504(8) .3018(3) .13810(7) .0549(3) Uani 1.000
C35 -.14907(9) .1431(3) .16248(8) .0540(3) Uani 1.000
C36 -.09555(8) .1844(3) .12353(8) .0505(3) Uani 1.000
H22 .303 .798 .149 .0500 Uiso 1.000
H23 .513 .800 .311 .0500 Uiso 1.000
H24 .594 .491 .438 .0500 Uiso 1.000
H25 .468 .177 .402 .0500 Uiso 1.000
H26 .260 .178 .243 .0500 Uiso 1.000
H32 -.241 .681 -.010 .0500 Uiso 1.000
H33 -.328 .612 .058 .0500 Uiso 1.000
H34 -.272 .273 .165 .0500 Uiso 1.000
H35 -.126 .006 .206 .0500 Uiso 1.000
H36 -.035 .076 .142 .0500 Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . . 1.340(2) no
N1 C3 . . 1.3390(10) no
C2 C21 . . 1.4870(10) no
C2 C3 . 3_565 1.4120(10) no
C3 C31 . . 1.487(2) no
C21 C22 . . 1.391(2) no
C21 C26 . . 1.396(2) no
C22 C23 . . 1.3920(10) no
C23 C24 . . 1.380(2) no
C24 C25 . . 1.384(2) no
C25 C26 . . 1.3770(10) no
C31 C32 . . 1.386(2) no
C31 C36 . . 1.396(2) no
C32 C33 . . 1.383(2) no
C33 C34 . . 1.381(2) no
C34 C35 . . 1.375(2) no
C35 C36 . . 1.388(2) no
C22 H22 . . .95 no
C23 H23 . . .95 no
C24 H24 . . .95 no
C25 H25 . . .95 no
C26 H26 . . .95 no
C32 H32 . . .95 no
C33 H33 . . .95 no
C34 H34 . . .95 no
C35 H35 . . .95 no
C36 H36 . . .95 no