#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005578.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_2005578
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2945
_journal_page_last 	2946
_publ_section_title 	
;
(Z)-2-(Benzoyl-aci-nitro)-2-phenylacetonitrile
;
_chemical_formula_moiety 	'C15 H10 N2 O3'
_chemical_formula_sum 	'C15 H10 N2 O3'
_chemical_formula_weight 	266.25
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_symmetry_space_group_name_H-M 	'P b c a'
_cell_length_a 	8.6150(10)
_cell_length_b 	9.9540(10)
_cell_length_c 	29.684(2)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	2545.5(4)
_cell_formula_units_Z 	8
_exptl_crystal_density_diffrn 	1.389
_cell_measurement_temperature 	113(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 0.1591(2) 0.3964(2) 0.02829(6) 0.0250(4)
 C2 1 0.2664(2) 0.4654(2) 0.00152(6) 0.0303(5)
 H2 1 0.3407 0.5230 0.01516 0.036
 C3 1 0.2645(2) 0.4498(2) -0.04461(6) 0.0327(5)
 H3 1 0.3373 0.4974 -0.06259 0.039
 C4 1 0.1579(2) 0.3657(2) -0.06503(6) 0.0303(5)
 H4 1 0.1581 0.3549 -0.09683 0.036
 C5 1 0.0511(2) 0.2976(2) -0.03895(6) 0.0304(5)
 H5 1 -0.0226 0.2401 -0.05287 0.036
 C6 1 0.0511(2) 0.31280(15) 0.00726(6) 0.0286(5)
 H6 1 -0.0232 0.26590 0.02492 0.034
 C7 1 0.1519(2) 0.4081(2) 0.07727(6) 0.0262(5)
 C8 1 0.0222(2) 0.3557(2) 0.10162(6) 0.0268(5)
 N9 1 -0.0867(2) 0.31711(15) 0.11965(5) 0.0386(5)
 N10 1 0.2587(2) 0.46793(15) 0.10193(5) 0.0324(4)
 O11 1 0.3795(2) 0.5251(2) 0.09063(5) 0.0492(4)
 O12 1 0.23154(14) 0.45896(11) 0.15015(4) 0.0320(4)
 C13 1 0.1613(2) 0.5747(2) 0.16693(6) 0.0282(5)
 O14 1 0.1225(2) 0.66530(12) 0.14278(4) 0.0377(4)
 C15 1 0.1423(2) 0.5649(2) 0.21614(6) 0.0253(5)
 C16 1 0.0531(2) 0.6625(2) 0.23741(6) 0.0305(5)
 H16 1 0.0038 0.7306 0.22016 0.037
 C17 1 0.0366(2) 0.6603(2) 0.28356(6) 0.0349(5)
 H17 1 -0.0240 0.7272 0.29811 0.042
 C18 1 0.1076(2) 0.5611(2) 0.30880(6) 0.0358(5)
 H18 1 0.0964 0.5604 0.34064 0.043
 C19 1 0.1950(2) 0.4629(2) 0.28773(6) 0.0340(5)
 H19 1 0.2430 0.3944 0.30512 0.041
 C20 1 0.2126(2) 0.4641(2) 0.24143(6) 0.0312(5)
 H20 1 0.2724 0.3965 0.22697 0.037