#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005573.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_2005573
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2859
_journal_page_last 	2861
_publ_section_title
;
Methyl Triphenylphosphoranylideneacetate: a Redetermination
;
_chemical_formula_iupac 	'C21 H19 O2 P'
_chemical_formula_moiety 	'P O2 C21 H19 '
_chemical_formula_sum 	'P O2 C21 H19 '
_chemical_formula_weight 	334.35
_symmetry_cell_setting 	Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,-y,-z
 1/2-x,1/2+y,-z
 1/2+x,1/2-y,z
_cell_length_a 	19.0500(20)
_cell_length_b 	8.9927(8)
_cell_length_c 	10.4180(20)
_cell_angle_alpha 	90.0
_cell_angle_beta 	101.05(1)
_cell_angle_gamma 	90.0
_cell_volume 	1751.6(4)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.268
_cell_measurement_temperature 	295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 P .07733(2) .29722(4) .79115(4) .03912(24)
 C1 .04881(8) .47891(17) .72347(15) .0435(8)
 C2 -.02056(11) .5299(2) .7182(2) .0665(12)
 C3 -.04068(14) .6696(3) .6677(3) .0802(15)
 C4 .00764(13) .7588(2) .6238(2) .0682(12)
 C5 .07689(13) .7111(2) .6300(2) .0653(12)
 C6 .09726(10) .5713(2) .67855(18) .0551(10)
 C7 -.00045(8) .21395(17) .83669(17) .0445(9)
 C8 -.00976(10) .20718(19) .96524(19) .0507(10)
 C9 -.07245(12) .1499(2) .9941(3) .0675(12)
 C10 -.12554(12) .1006(2) .8960(3) .0743(15)
 C11 -.11663(12) .1032(3) .7688(3) .0775(15)
 C12 -.05431(10) .1591(2) .7381(2) .0628(11)
 C13 .14069(8) .33761(16) .93994(15) .0404(8)
 C14 .19365(9) .2351(2) .98456(18) .0512(9)
 C15 .24101(11) .2587(2) 1.1007(2) .0647(11)
 C16 .23629(10) .3855(2) 1.17257(19) .0604(10)
 C17 .18430(10) .4886(2) 1.12821(18) .0582(10)
 C18 .13644(9) .46599(19) 1.01226(17) .0513(9)
 C19 .10854(9) .17500(19) .69037(16) .0458(9)
 C20 .17005(9) .20613(18) .64121(15) .0457(8)
 C21 .24951(15) .1215(3) .5060(3) .0769(15)
 O1 .20862(7) .31590(14) .66532(14) .0628(8)
 O2 .18650(7) .09685(14) .55961(12) .0605(7)
 H2 -.0542(12) .4695(24) .7447(20) .072(6)
 H3 -.0871(14) .697(3) .6659(24) .090(8)
 H4 -.0091(11) .8542(25) .5923(20) .072(6)
 H5 .1116(12) .778(3) .5957(22) .084(7)
 H6 .1455(11) .5304(24) .6831(20) .075(6)
 H8 .0252(10) .2364(21) 1.0294(19) .051(5)
 H9 -.0766(11) .1469(23) 1.0860(22) .072(6)
 H10 -.1707(13) .058(3) .9202(21) .094(7)
 H11 -.1507(14) .068(3) .702(3) .109(9)
 H12 -.0483(12) .1683(24) .6459(23) .080(7)
 H14 .1964(9) .1545(20) .9367(17) .048(5)
 H15 .2752(11) .1918(22) 1.1326(21) .065(6)
 H16 .2716(11) .4029(22) 1.2532(19) .070(6)
 H17 .1800(11) .5784(25) 1.1696(20) .074(6)
 H18 .0992(10) .5362(23) .9821(18) .068(6)
 H19 .0849(10) .0939(23) .6701(18) .059(5)
 H21A .2898(15) .140(3) .570(3) .107(10)
 H21B .2553(13) .030(3) .458(3) .106(8)
 H21C .2442(16) .211(4) .452(3) .119(11)