#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005077.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_2005077
_publ_section_title
;
Bandrowski's Base
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1774
_journal_page_last               1776
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C18 H18 N6'
_chemical_formula_sum            'C18 H18 N6'
_chemical_formula_weight         318.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00(6)
_cell_angle_beta                 93.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.396(2)
_cell_length_b                   7.935(3)
_cell_length_c                   18.311(4)
_cell_measurement_temperature    298(2)
_cell_volume                     782.4(4)
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      1.346
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2005077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 1 .3398(9) .3264(7) .1121(3) .0312(13)
C2 1 .5573(11) .4190(8) .1096(3) .0383(15)
H2 1 .606(9) .463(6) .063(3) .046
C3 1 .6936(10) .4610(7) .1731(3) .036(2)
H3 1 .841(10) .523(6) .169(3) .043
C4 1 .6228(10) .4129(7) .2410(3) .0345(14)
C5 1 .4048(10) .3187(7) .2433(3) .0386(15)
H5 1 .323(9) .300(6) .297(3) .046
C6 1 .2654(10) .2763(7) .1797(3) .0356(14)
H6 1 .109(9) .217(7) .181(3) .043
N11 1 .1858(8) .3057(5) .0468(2) .0346(12)
C12 1 .1065(10) .1572(7) .0268(2) .0308(13)
C13 1 -.0869(9) .1505(7) -.0346(2) .0308(14)
C14 1 -0.1824(10) .0005(7) -.0590(3) .0349(14)
H14 1 -0.309(10) .003(7) -.098(3) .042
N13 1 -0.1600(10) .3005(6) -.0643(2) .0430(14)
H13A 1 -0.337(10) .303(7) -0.100(3) .052
H13B 1 -0.126(10) .415(8) -.044(3) .052
N4 1 .7669(10) .4503(7) .3056(3) .052(2)
H4A 1 .892(11) .520(8) .310(3) .062
H4B 1 .695(11) .453(8) .348(3) .062