#------------------------------------------------------------------------------
#$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $
#$Revision: 665 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000288.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000288
loop_
_publ_author_name
'Kivek\"as, R.'
'Sundberg, M. R.'
'Ruiz, J.'
'Colacio, E.'
_publ_section_title
;
 6-Amino-1,3-dimethyl-5-(2-ethylphenylazonio)uracil bromide dihydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1512
_journal_page_last               1515
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         (C14H18N5O2)(Br)(2H2O)
_chemical_formula_sum            'C14 H22 N5 O4 Br1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.340(10)
_cell_angle_beta                 75.610(10)
_cell_angle_gamma                79.340(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1738(8)
_cell_length_b                   10.110(2)
_cell_length_c                   13.394(2)
_cell_volume                     880.6(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.73
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_F_000             416
_[local]_cod_data_source_file    ab0167.cif
_[local]_cod_data_source_block   ab0167a
_[local]_cod_cif_authors_sg_H-M  P-1
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br(1) .18467(7) .27024(5) .67235(4)
O(2) .2008(4) .9210(3) .3805(2)
O(4) .5300(4) .7986(3) .0849(2)
N(1) .2773(4) .6875(3) .4003(2)
N(3) .3553(5) .8618(3) .2303(2)
N(6) .3515(5) .4501(3) .4176(2)
N(7) .5345(4) .5070(3) .2104(2)
N(8) .6227(4) .5323(3) .1097(2)
C(1) .1781(6) .6577(5) .5145(3)
C(2) .2756(5) .8300(4) .3395(3)
C(3) .3489(7) 1.0122(5) .1674(4)
C(4) .4506(5) .7614(4) .1813(3)
C(5) .4497(5) .6171(4) .2456(3)
C(6) .3570(5) .5802(4) .3585(3)
C(9) .7172(5) .4211(4) .0679(3)
C(10) .8095(5) .4590(4) -.0422(3)
C(11) .9044(6) .3486(5) -.0813(3)
C(12) .9080(6) .2104(4) -.0172(3)
C(13) .8176(6) .1765(4) .0897(3)
C(14) .7207(5) .2819(4) .1320(3)
C(15) .8034(5) .6117(4) -.1107(3)
C(16) .9095(6) .6375(5) -.2286(3)
O(17) .4506(5) .1804(3) .3918(3)
O(18) .7839(6) -.0001(5) .4099(4)
H(61) .399(5) .376(4) .388(3)
H(62) .303(6) .414(4) .489(3)
H(81) .628(4) .623(3) .070(2)
H(151) .857(4) .665(3) -.084(2)
H(152) .661(4) .658(3) -.113(2)
H(161) 1.057(5) .608(4) -.237(3)
H(162) .850(6) .597(4) -.267(3)
H(163) .907(4) .743(3) -.263(2)
H(11) .966(5) .373(3) -.144(3)
H(12) .977(5) .141(4) -.047(3)
H(13) .804(5) .081(4) .133(3)
H(14) .665(5) .258(3) .201(2)
H(171) .3583 .1253 .4509
H(172) .5951 .1360 .3929
H(181) .8010 -.0761 .3691
H(182) .9333 .0000 .4035
H(101) .2361 .5747 .5607
H(301) .423(7) 1.023(5) .099(4)
H(102) .1821 .7401 .5391
H(103) .0404 .6452 .5204
H(302) .216(7) 1.057(5) .171(4)
H(303) .401(8) 1.063(6) .192(4)