#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005033.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_2005033
_publ_section_title
;
Pentacarbonyl[tris(2-methoxyphenyl)phosphine-P]chromium and its Molybdenum
Analogue
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1352
_journal_page_last               1355
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cr (C21 H21 O3 P1) (C1 O1)5]'
_chemical_formula_sum            'C26 H21 Cr O8 P'
_chemical_formula_weight         544.40
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.620(10)
_cell_angle_beta                 72.550(10)
_cell_angle_gamma                64.700(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5200(10)
_cell_length_b                   10.8900(10)
_cell_length_c                   12.8540(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1253.9(2)
_exptl_crystal_density_diffrn    1.442
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2005033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cr 1 .47872(3) .72801(3) .18004(2) .03571(9)
P 1 .23412(4) .73379(4) .26560(3) .02956(10)
O1 1 .4315(3) 1.0030(2) .2272(2) .1025(8)
O2 1 .5582(2) .5907(2) .4022(2) .0891(6)
O3 1 .5922(2) .4511(2) .1055(2) .0801(6)
O4 1 .4079(2) .8450(2) -.04654(14) .0883(6)
O5 1 .7777(2) .7196(3) .0837(2) .0922(7)
O6 1 -.08448(13) .78906(13) .32409(11) .0462(3)
O7 1 .38133(14) .43832(12) .33473(11) .0462(3)
O8 1 .2246(2) .90792(14) .40895(11) .0528(3)
C1 1 .4402(2) .9007(2) .2122(2) .0590(5)
C2 1 .5254(2) .6420(2) .3201(2) .0529(4)
C3 1 .5439(2) .5534(2) .1371(2) .0499(4)
C4 1 .4308(2) .8032(2) .0401(2) .0522(4)
C5 1 .6644(2) .7216(2) .1198(2) .0559(5)
C6 1 .0848(2) .8872(2) .22032(13) .0362(3)
C7 1 .1138(2) .9982(2) .1507(2) .0468(4)
C8 1 .0052(3) 1.1146(2) .1109(2) .0583(5)
C9 1 -0.1328(2) 1.1196(2) .1396(2) .0592(5)
C10 1 -0.1667(2) 1.0119(2) .2097(2) .0510(4)
C11 1 -.0587(2) .8967(2) .25216(14) .0393(3)
C12 1 -0.2240(2) .7870(3) .3517(3) .0629(6)
C13 1 .2154(2) .59256(15) .22705(13) .0331(3)
C14 1 .1336(2) .6168(2) .15105(15) .0434(4)
C15 1 .1330(2) .5081(2) .1137(2) .0557(5)
C16 1 .2141(3) .3757(2) .1519(2) .0577(5)
C17 1 .2975(2) .3479(2) .2264(2) .0508(4)
C18 1 .2990(2) .4557(2) .26322(14) .0381(3)
C19 1 .4831(3) .3041(2) .3631(2) .0676(6)
C20 1 .1743(2) .7150(2) .41678(12) .0329(3)
C21 1 .1200(2) .6153(2) .47859(14) .0405(3)
C22 1 .0748(2) .6036(2) .5924(2) .0518(4)
C23 1 .0847(3) .6921(2) .6464(2) .0579(5)
C24 1 .1356(2) .7938(2) .5877(2) .0522(4)
C25 1 .1787(2) .8068(2) .47315(14) .0390(3)
C26 1 .2245(3) 1.0068(3) .4627(2) .0639(6)
H7 1 .204(2) .991(2) .1262(17) .042(5)
H8 1 .029(3) 1.181(3) .058(2) .078(8)
H9 1 -0.204(3) 1.196(3) .115(2) .060(6)
H10 1 -0.264(3) 1.014(2) .2300(19) .055(6)
H12A 1 -0.258(4) .783(3) .289(3) .103(11)
H12B 1 -0.218(3) .706(3) .405(3) .089(9)
H12C 1 -0.293(3) .862(3) .377(2) .079(8)
H14 1 .078(2) .706(2) .1265(16) .040(5)
H15 1 .074(3) .528(3) .062(2) .065(7)
H16 1 .221(3) .303(3) .124(2) .068(7)
H17 1 .355(2) .255(2) .2518(18) .051(6)
H19A 1 .537(3) .315(3) .408(2) .073(8)
H19B 1 .429(3) .244(3) .397(3) .085(9)
H19C 1 .545(3) .264(2) .298(2) .062(7)
H21 1 .115(2) .554(2) .4408(17) .043(5)
H22 1 .032(3) .542(3) .626(2) .062(7)
H23 1 .057(2) .681(2) .7284(19) .051(6)
H24 1 .144(3) .856(2) .6254(18) .056(6)
H26A 1 .131(4) 1.056(4) .508(3) .106(11)
H26B 1 .268(4) 1.063(4) .409(3) .103(11)
H26C 1 .299(3) .962(3) .516(3) .087(9)