#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100081.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_4100081
loop_
_publ_author_name
'Hulme, Ashley T.'
'Tocher, Derek A.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja044336a
_journal_year                    2005
_chemical_formula_moiety         'C4 H3 F N2 O2'
_chemical_formula_sum            'C4 H3 F N2 O2'
_chemical_formula_weight         130.08
_chemical_name_systematic
;
5-fluorouracil form II
;
_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                90.00
_cell_angle_beta                 108.884(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0433(12)
_cell_length_b                   14.935(3)
_cell_length_c                   6.6049(15)
_cell_measurement_temperature    150(2)
_cell_volume                     470.72(19)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100081
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
F9 F 0.8019(3) 0.73240(10) 0.7536(3) 0.0314(4) Uani 1 1 d . . .
O8 O 1.0621(3) 0.88230(11) 0.9698(3) 0.0226(4) Uani 1 1 d . . .
O7 O 0.2724(4) 1.04662(12) 0.6714(3) 0.0254(4) Uani 1 1 d . . .
N2 N 0.6616(4) 0.96270(14) 0.8193(3) 0.0187(4) Uani 1 1 d . . .
H2 H 0.733(7) 1.009(2) 0.879(5) 0.023(7) Uiso 1 1 d . . .
N1 N 0.2660(4) 0.89970(14) 0.5755(3) 0.0202(5) Uani 1 1 d . . .
H1 H 0.093(7) 0.9059(19) 0.488(5) 0.019(7) Uiso 1 1 d . . .
C6 C 0.3989(5) 0.81839(16) 0.5986(4) 0.0220(5) Uani 1 1 d . . .
H6 H 0.300(7) 0.768(2) 0.502(6) 0.030(8) Uiso 1 1 d . . .
C5 C 0.6624(5) 0.81074(15) 0.7301(4) 0.0208(5) Uani 1 1 d . . .
C4 C 0.8160(5) 0.88544(15) 0.8515(4) 0.0181(5) Uani 1 1 d . . .
C2 C 0.3879(5) 0.97379(15) 0.6860(4) 0.0185(5) Uani 1 1 d . . .
