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#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100875.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_2100875
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M 'P 21/n'
loop_
_publ_author_name
'Maurin, J. K.'
'Winnicka-Maurin, M.'
'Paul, I. C.'
'Curtin, D. Y.'
_publ_section_title
;
Hydrogen-bonded complex formation of oximes with carboxylic acids and
with amides. (E)-Acetophenone oxime--benzoic acid (1/1) and
(E)-benzaldehyde oxime--benzamide (1/1)
;
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section B'
_journal_page_first 90
_journal_page_last 96
_journal_volume 49
_journal_year 1993
_chemical_formula_sum 'C14 H14 N2 O2'
_chemical_formula_weight 242.28
_symmetry_cell_setting monoclinic
_cell_angle_beta 99.73(6)
_cell_formula_units_Z 4
_cell_length_a 5.283(2)
_cell_length_b 10.478(5)
_cell_length_c 22.893(7)
_cell_volume 1249(2)
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71073
_exptl_absorpt_coefficient_mu 0.051
_exptl_crystal_density_diffrn 1.288
_exptl_crystal_F_000 512
_[local]_cod_data_source_file ab0280.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1A .4915(4) .2127(2) .52361(9) .0340(10)
C2A .7020(4) .1329(3) .52430(10) .045(2)
C3A .7600(5) .0420(3) .56800(10) .050(2)
C4A .6135(5) .0305(3) .61190(10) .048(2)
C5A .4053(5) .1097(3) .61150(10) .047(2)
C6A .3440(4) .1995(3) .56770(10) .0400(10)
C7A .4134(4) .3105(2) .47720(9) .0380(10)
N1A .5922(4) .3580(2) .44870(10) .0490(10)
O1A .1864(3) .3461(2) .46541(7) .0470(10)
C1B .3846(4) .6551(2) .28320(9) .0360(10)
C2B .5787(4) .5687(3) .27800(10) .0410(10)
C3B .7165(5) .5785(3) .23250(10) .046(2)
C4B .6637(5) .6747(3) .19080(10) .050(2)
C5B .4730(5) .7608(3) .19560(10) .051(2)
C6B .3346(5) .7517(3) .24150(10) .046(2)
C7B .2297(4) .6462(3) .33020(10) .0410(10)
N1B .2560(3) .5544(2) .36667(8) .0400(10)
O1B .0838(3) .5640(2) .40694(7) .0520(10)
H2A .800(4) .141(2) .4928(10) .046(6)
H3A .909(5) -.015(2) .5680(10) .060(7)
H4A .663(4) -.035(3) .6450(10) .066(8)
H5A .300(4) .103(2) .6420(10) .056(7)
H6A .203(4) .255(2) .5672(9) .044(6)
HNA1 .529(6) .414(3) .4170(10) .090(10)
HNA2 .759(5) .343(3) .4600(10) .068(9)
H2B .613(4) .507(2) .3070(10) .041(7)
H3B .857(5) .519(2) .2292(10) .058(7)
H4B .767(4) .680(2) .1560(10) .067(8)
H5B .435(4) .826(2) .1680(10) .055(7)
H6B .202(4) .812(2) .2455(9) .037(6)
H7B .104(4) .717(2) .3324(9) .047(7)
HOB .127(6) .481(4) .427(2) .120(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1A C2A 1.389(3)
C2A C3A 1.378(4)
C3A C4A 1.373(4)
C4A C5A 1.377(4)
C1A C6A 1.382(3)
C5A C6A 1.374(4)
C1A C7A 1.484(3)
C7A N1A 1.332(3)
C7A O1A 1.241(3)
C1B C2B 1.388(3)
C2B C3B 1.371(3)
C3B C4B 1.384(4)
C4B C5B 1.371(4)
C1B C6B 1.385(3)
C5B C6B 1.381(4)
C1B C7B 1.460(3)
C7B N1B 1.266(3)
N1B O1B 1.404(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2A C1A C6A 118.8(2)
C2A C1A C7A 123.3(2)
C6A C1A C7A 117.9(2)
C1A C2A C3A 120.2(2)
C2A C3A C4A 120.6(2)
C3A C4A C5A 119.4(2)
C4A C5A C6A 120.5(2)
C1A C6A C5A 120.6(2)
C1A C7A N1A 118.3(2)
C1A C7A O1A 120.3(2)
N1A C7A O1A 121.3(2)
C2B C1B C6B 118.4(2)
C2B C1B C7B 122.4(2)
C6B C1B C7B 119.2(2)
C1B C2B C3B 120.7(2)
C2B C3B C4B 120.5(2)
C3B C4B C5B 119.3(2)
C4B C5B C6B 120.4(3)
C1B C6B C5B 120.7(2)
C1B C7B N1B 121.4(2)
C7B N1B O1B 111.6(2)
_cod_database_code 2100875