#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/00/5000078.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_5000078
_chemical_formula_sum            'C4 H3 F N2 O2'
_[local]_cod_chemical_formula_sum_orig 'C4 H3 F1 N2 O2'
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.22(3)
_cell_length_b 12.66(3)
_cell_length_c 12.67(3)
_cell_angle_alpha 89.7(3)
_cell_angle_beta 43.9(3)
_cell_angle_gamma 98.6(3)
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
F 0.64
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C12 C 0.22550 0.14820 0.35590
C14 C 0.21520 0.32900 0.43490
C15 C 0.19720 0.27480 0.54730
C16 C 0.18590 0.16780 0.56750
C22 C 0.28400 -0.03130 -0.00830
C24 C 0.25830 0.03870 -0.17410
C25 C 0.24360 0.14330 -0.11720
C26 C 0.25660 0.15630 -0.01860
C32 C 0.27200 -0.36430 0.17720
C34 C 0.23240 -0.54850 0.12590
C35 C 0.22410 -0.49790 0.02620
C36 C 0.24350 -0.38860 0.00330
C42 C 0.25960 -0.18900 -0.47950
C44 C 0.27940 -0.25680 -0.30440
C45 C 0.30570 -0.35620 -0.37360
C46 C 0.29980 -0.37490 -0.47430
F19 F 0.18750 0.34280 0.63440
F29 F 0.21720 0.22130 -0.17030
F39 F 0.20410 -0.56970 -0.04270
F49 F 0.32710 -0.43570 -0.31710
N11 N 0.20010 0.10470 0.47170
N13 N 0.23060 0.25870 0.34500
N21 N 0.27730 0.07070 0.03340
N23 N 0.27740 -0.04310 -0.11380
N31 N 0.27000 -0.32630 0.07630
N33 N 0.24820 -0.47750 0.20390
N41 N 0.27800 -0.28650 -0.52960
N43 N 0.26540 -0.17550 -0.37170
O17 O 0.23690 0.09180 0.27530
O18 O 0.22340 0.42680 0.41450
O27 O 0.28870 -0.10810 0.04760
O28 O 0.24280 0.02250 -0.26370
O37 O 0.28860 -0.30650 0.24810
O38 O 0.22200 -0.64650 0.14630
O47 O 0.24510 -0.10880 -0.52760
O48 O 0.28420 -0.23770 -0.21530
##_publ_author_name                 ?
##_chemical_name_common             ?
##_chemical-formula_structural      ?
##_chemical_formula_weight          ?
##_symmetry_cell_setting            ?
##_symmetry_space_group_name_H-M    ?
##_cell_length_a                    ?
##_cell_length_b                    ?
##_cell_length_c                    ?
##_cell_angle_alpha                 ?
##_cell_angle_beta                  ?
##_cell_angle_gamma                 ?
##_cell_volume                      ?
##_cell_formula_units_Z             ?
##_cell_measurement_temperature     ?
##_exptl_crystal_colour             ?
##_exptl_crystal_density_diffrn     ?
##_refine_ls_wR_factor_ref          ?
##_refine_ls_R_factor_gt            ?
##_diffrn_ambient_temperature       ?
##_cell_measurement_reflns_used     ?
##_exptl_absorpt_coefficient_mu     ?
##Crystallographic information obtained from CIF file from
##       Cambridge Structural Database.
##       CSD Refcode: FURACL
_cod_database_code 5000078