#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$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
_publ_section_title
;
Methyl Triphenylphosphoranylideneacetate: a Redetermination
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              2859
_journal_page_last               2861
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H19 O2 P'
_chemical_formula_moiety         'P O2 C21 H19 '
_chemical_formula_sum            'C21 H19 O2 P'
_chemical_formula_weight         334.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.05(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.0500(20)
_cell_length_b                   8.9927(8)
_cell_length_c                   10.4180(20)
_cell_measurement_temperature    295
_cell_volume                     1751.6(4)
_exptl_crystal_density_diffrn    1.268
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
_[local]_cod_chemical_formula_sum_orig 'P O2 C21 H19 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2005573
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
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)