#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006028.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_2006028
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year 1997
_journal_page_first 	455
_journal_page_last 	457
_publ_section_title
;
N,N'-Bis(pentafluorophenyl)urea
;
_chemical_formula_moiety 	'C13 H2 F10 N2 O1'
_chemical_formula_sum            'C13 H2 F10 N2 O'
_[local]_cod_chemical_formula_sum_orig 'C13 H2 F10 N2 O1'
_chemical_formula_weight 	392.17
_symmetry_cell_setting 	'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x+1/2, -y, z+1/2'
 '-x, -y, -z'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'
 'x-1/2, y, -z-1/2'
_symmetry_space_group_name_H-M 	'P b c a'
_cell_length_a 	11.799(2)
_cell_length_b 	25.195(4)
_cell_length_c 	9.009(2)
_cell_angle_alpha 	90.000(10)
_cell_angle_beta 	90.00(2)
_cell_angle_gamma 	90.000(10)
_cell_volume 	2678.2(9)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.945
_exptl_crystal_density_meas 	1.98
_cell_measurement_temperature 	293(2)
_refine_ls_R_factor_obs 	0.049
_refine_ls_wR_factor_obs 	0.0951
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
 O1 1 0.9262(2) 0.26534(7) 0.1559(2) 0.0461(5)
 C 1 0.9380(2) 0.25756(10) 0.2892(2) 0.0375(6)
 N1 1 0.9788(2) 0.21121(9) 0.3450(2) 0.0474(6)
 H1 1 0.9783(2) 0.20584(9) 0.4393(2) 0.047
 C11 1 1.0220(2) 0.17208(10) 0.2494(3) 0.0413(6)
 C12 1 0.9777(2) 0.12162(10) 0.2445(3) 0.0454(7)
 C13 1 1.0177(3) 0.08361(11) 0.1489(3) 0.0538(8)
 C14 1 1.1036(3) 0.09634(12) 0.0542(3) 0.0552(8)
 C15 1 1.1498(3) 0.14577(13) 0.0559(3) 0.0540(8)
 C16 1 1.1110(2) 0.18303(11) 0.1545(3) 0.0457(7)
 F12 1 0.8913(2) 0.10916(7) 0.3345(2) 0.0734(6)
 F13 1 0.9718(2) 0.03547(7) 0.1457(2) 0.0858(6)
 F14 1 1.1409(2) 0.05990(8) -0.0431(2) 0.0863(7)
 F15 1 1.2322(2) 0.15823(8) -0.0397(2) 0.0833(6)
 F16 1 1.1597(2) 0.23055(7) 0.1565(2) 0.0693(5)
 N2 1 0.9124(2) 0.29422(8) 0.3944(2) 0.0400(5)
 H2 1 0.9219(2) 0.28565(8) 0.4860(2) 0.040
 C21 1 0.8719(2) 0.34478(10) 0.3630(3) 0.0381(6)
 C22 1 0.9221(2) 0.37865(10) 0.2619(3) 0.0453(7)
 C23 1 0.8818(3) 0.42901(11) 0.2385(4) 0.0573(8)
 C24 1 0.7918(3) 0.44789(12) 0.3214(4) 0.0636(9)
 C25 1 0.7437(3) 0.41566(13) 0.4262(4) 0.0629(9)
 C26 1 0.7823(3) 0.36499(12) 0.4430(3) 0.0498(7)
 F22 1 1.0145(2) 0.36365(7) 0.1873(2) 0.0648(5)
 F23 1 0.9302(2) 0.46027(7) 0.1375(2) 0.0929(7)
 F24 1 0.7545(2) 0.49725(7) 0.2990(3) 0.0984(7)
 F25 1 0.6580(2) 0.43364(9) 0.5089(3) 0.0975(7)
 F26 1 0.7334(2) 0.33373(7) 0.5458(2) 0.0767(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 O1 C . 1.224(3)
 C N2 . 1.358(3)
 C N1 . 1.360(3)
 N1 C11 . 1.405(3)
 C11 C12 . 1.375(4)
 C11 C16 . 1.382(4)
 C12 F12 . 1.339(3)
 C12 C13 . 1.372(4)
 C13 F13 . 1.328(3)
 C13 C14 . 1.363(4)
 C14 F14 . 1.344(3)
 C14 C15 . 1.359(4)
 C15 F15 . 1.337(3)
 C15 C16 . 1.371(4)
 C16 F16 . 1.328(3)
 N2 C21 . 1.390(3)
 C21 C26 . 1.377(4)
 C21 C22 . 1.382(4)
 C22 F22 . 1.336(3)
 C22 C23 . 1.371(4)
 C23 F23 . 1.333(3)
 C23 C24 . 1.382(5)
 C24 F24 . 1.335(3)
 C24 C25 . 1.369(5)
 C25 F25 . 1.335(4)
 C25 C26 . 1.364(4)
 C26 F26 . 1.345(3)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 O1 0.0714(13) 0.0059(10) -0.0022(9) 0.0478(10) -0.0008(8) 0.0192(8)
 C 0.0461(15) 0.0002(12) 0.0016(12) 0.0432(15) -0.0003(10) 0.0231(12)
 N1 0.074(2) 0.0128(12) 0.0018(11) 0.0483(13) 0.0010(10) 0.0200(9)
 C11 0.052(2) 0.0093(14) -0.0033(12) 0.0466(15) -0.0008(12) 0.0259(12)
 C12 0.049(2) 0.0045(14) 0.0036(14) 0.049(2) 0.0047(14) 0.0384(14)
 C13 0.065(2) 0.0055(15) -0.007(2) 0.042(2) -0.0006(14) 0.054(2)
 C14 0.062(2) 0.023(2) 0.000(2) 0.063(2) -0.0084(15) 0.041(2)
 C15 0.049(2) 0.016(2) 0.0092(15) 0.073(2) 0.007(2) 0.041(2)
 C16 0.048(2) 0.0007(14) -0.0032(14) 0.052(2) 0.0048(13) 0.0370(14)
 F12 0.0795(13) -0.0025(10) 0.0294(11) 0.0664(11) 0.0098(10) 0.0742(13)
 F13 0.106(2) -0.0059(11) 0.0024(14) 0.0504(11) -0.0120(11) 0.101(2)
 F14 0.111(2) 0.0350(12) 0.0106(12) 0.0806(13) -0.0244(11) 0.0676(12)
 F15 0.0713(13) 0.0151(12) 0.0313(11) 0.109(2) 0.0086(11) 0.0695(12)
 F16 0.0691(11) -0.0135(9) 0.0110(10) 0.0640(11) 0.0022(10) 0.0749(13)
 N2 0.0585(14) 0.0023(11) -0.0014(10) 0.0435(12) -0.0003(9) 0.0181(9)
 C21 0.0441(15) -0.0002(12) -0.0050(12) 0.0438(15) -0.0066(11) 0.0262(12)
 C22 0.050(2) -0.0037(13) -0.0012(14) 0.0467(15) -0.0024(13) 0.0391(14)
 C23 0.076(2) -0.009(2) -0.011(2) 0.044(2) 0.001(2) 0.052(2)
 C24 0.076(2) 0.008(2) -0.029(2) 0.045(2) -0.013(2) 0.069(2)
 C25 0.058(2) 0.013(2) -0.008(2) 0.062(2) -0.030(2) 0.069(2)
 C26 0.052(2) -0.007(2) 0.0033(14) 0.058(2) -0.0127(14) 0.0401(14)
 F22 0.0680(12) -0.0042(9) 0.0239(10) 0.0625(11) 0.0071(9) 0.0641(11)
 F23 0.139(2) -0.0111(13) 0.0029(15) 0.0569(11) 0.0226(11) 0.0833(14)
 F24 0.126(2) 0.0264(11) -0.040(2) 0.0505(10) -0.0141(11) 0.119(2)
 F25 0.0760(13) 0.0264(12) 0.0108(14) 0.100(2) -0.0474(14) 0.116(2)
 F26 0.0845(14) -0.0064(11) 0.0360(11) 0.0818(13) -0.0104(10) 0.0637(11)