#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200936.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_2200936
loop_
_publ_author_name
'Peters, R. Gregory'
'Golynskiy, Misha V.'
'Baughman, Russell G.'
_publ_section_title
;
Tetracarbonylbis[(pentafluoroethyl)diphenylphosphine]chromium(0)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m70
_journal_page_last               m71
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cr (C14 H10 F5 P)2 (C O)4]'
_chemical_formula_sum            'C32 H20 Cr F10 O4 P2'
_chemical_formula_weight         772.44
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.015(4)
_cell_angle_beta                 93.301(4)
_cell_angle_gamma                102.208(3)
_cell_formula_units_Z            1
_cell_length_a                   8.1720(3)
_cell_length_b                   9.3069(4)
_cell_length_c                   11.8450(5)
_cell_measurement_temperature    293(2)
_cell_volume                     819.00(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.566
_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               2200936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cr1 .0285(3) .0273(3) .0294(3) .0033(2) .0024(2) .0116(2)
P1 .0323(3) .0301(3) .0313(3) .0065(2) .0029(2) .0110(2)
O1 .0382(11) .0767(15) .0747(14) .0185(10) .0032(10) .0340(12)
O2 .0667(13) .0506(11) .0565(12) -.0041(10) .0098(10) .0305(10)
F1 .0646(11) .0530(10) .0636(11) .0170(8) .0185(9) -.0015(8)
F2 .0494(9) .0695(11) .0668(11) .0296(8) .0089(8) .0293(9)
F3 .085(2) .228(3) .120(2) .032(2) .0348(15) .129(2)
F4 .0724(13) .109(2) .120(2) .0391(13) .0603(13) .0453(15)
F5 .106(2) .0634(13) .136(2) .0025(12) .072(2) .0248(14)
C1 .0388(14) .0381(13) .0389(13) .0060(11) .0036(11) .0169(11)
C2 .0378(13) .0362(13) .0358(12) .0041(11) .0022(10) .0116(11)
C3 .0403(13) .0288(12) .0321(12) .0043(10) .0007(10) .0080(9)
C4 .0412(14) .0418(14) .0411(13) .0063(11) .0014(11) .0162(11)
C5 .0418(15) .054(2) .053(2) -.0020(13) .0009(12) .0206(13)
C6 .064(2) .0403(15) .064(2) -.0040(14) .009(2) .0211(14)
C7 .073(2) .044(2) .089(2) .016(2) .014(2) .038(2)
C8 .051(2) .0424(15) .072(2) .0155(13) .0111(14) .0281(14)
C9 .0390(13) .0426(14) .0325(12) .0082(11) .0029(10) .0148(11)
C10 .070(2) .045(2) .0437(15) .0067(14) -.0061(14) .0198(12)
C11 .101(3) .064(2) .060(2) .016(2) -.010(2) .036(2)
C12 .094(3) .086(3) .044(2) .022(2) -.015(2) .030(2)
C13 .075(2) .068(2) .0360(15) .009(2) -.0082(14) .0108(14)
C14 .058(2) .048(2) .0366(14) .0091(13) -.0010(12) .0110(12)
C15 .0429(14) .0466(15) .0441(14) .0147(12) .0101(12) .0118(12)
C16 .052(2) .075(2) .064(2) .020(2) .024(2) .029(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cr1 .0000 .0000 .0000 .0287(2) Uani d S 1 . Cr
P1 -.06311(7) -.21199(7) -.18557(5) .0315(2) Uani d . 1 . P
O1 .3516(2) -.0368(3) .0590(2) .0610(5) Uani d . 1 . O
O2 .1564(3) .2300(2) -.1172(2) .0579(5) Uani d . 1 . O
F1 .0624(2) -.4372(2) -.3458(2) .0658(5) Uani d . 1 . F
F2 .2208(2) -.3108(2) -.1710(2) .0583(4) Uani d . 1 . F
F3 .1595(3) -.1908(4) -.4115(3) .1266(11) Uani d . 1 . F
F4 .3654(3) -.2539(3) -.3463(2) .0949(7) Uani d . 1 . F
F5 .2970(3) -.0491(3) -.2373(2) .1052(9) Uani d . 1 . F
C1 .2191(3) -.0257(3) .0346(2) .0385(5) Uani d . 1 . C
C2 .0968(3) .1424(3) -.0742(2) .0379(5) Uani d . 1 . C
C3 -.1935(3) -.3929(3) -.1764(2) .0354(5) Uani d . 1 . C
C4 -.3663(3) -.4055(3) -.1797(2) .0419(6) Uani d . 1 . C
H4 -.4132(3) -.3224(3) -.1872(2) .080 Uiso d R 1 . H
C5 -.4714(4) -.5284(3) -.1588(3) .0516(7) Uani d . 1 . C
H5 -.5912(4) -.5397(3) -.1710(3) .080 Uiso d R 1 . H
C6 -.4049(4) -.6406(3) -.1344(3) .0581(8) Uani d . 1 . C
H6 -.4853(4) -.7335(3) -.1365(3) .080 Uiso d R 1 . H
C7 -.2341(4) -.6282(4) -.1296(3) .0643(9) Uani d . 1 . C
H7 -.1898(4) -.6923(4) -.0933(3) .080 Uiso d R 1 . H
C8 -.1280(4) -.5052(3) -.1497(3) .0525(7) Uani d . 1 . C
H8 -.0091(4) -.4989(3) -.1483(3) .080 Uiso d R 1 . H
C9 -.1737(3) -.2000(3) -.3201(2) .0381(5) Uani d . 1 . C
C10 -.1805(4) -.0555(3) -.3248(3) .0536(7) Uani d . 1 . C
H10 -.1331(4) .0395(3) -.2563(3) .080 Uiso d R 1 . H
C11 -.2628(5) -.0459(4) -.4268(3) .0731(10) Uani d . 1 . C
H11 -.2605(5) .0530(4) -.4360(3) .080 Uiso d R 1 . H
C12 -.3330(5) -.1791(4) -.5250(3) .0738(10) Uani d . 1 . C
H12 -.3988(5) -.1743(4) -.5926(3) .080 Uiso d R 1 . H
C13 -.3281(4) -.3242(4) -.5219(3) .0641(8) Uani d . 1 . C
H13 -.3734(4) -.4172(4) -.5924(3) .080 Uiso d R 1 . H
C14 -.2497(4) -.3361(3) -.4201(2) .0499(7) Uani d . 1 . C
H14 -.2520(4) -.4377(3) -.4160(2) .080 Uiso d R 1 . H
C15 .1193(3) -.2920(3) -.2571(2) .0451(6) Uani d . 1 . C
C16 .2370(4) -.1936(4) -.3133(3) .0611(8) Uani d . 1 . C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 C2 2 1.894(2) ?
Cr1 C2 . 1.894(2) yes
Cr1 C1 . 1.896(3) yes
Cr1 C1 2 1.896(3) ?
Cr1 P1 2 2.3368(6) ?
Cr1 P1 . 2.3368(6) yes
P1 C3 . 1.833(2) yes
P1 C9 . 1.835(2) yes
P1 C15 . 1.918(3) yes
O1 C1 . 1.139(3) ?
O2 C2 . 1.143(3) ?
F1 C15 . 1.361(3) ?
F2 C15 . 1.358(3) ?
F3 C16 . 1.302(4) ?
F4 C16 . 1.310(4) ?
F5 C16 . 1.305(4) ?
C3 C8 . 1.387(4) ?
C3 C4 . 1.389(4) ?
C4 C5 . 1.382(4) ?
C5 C6 . 1.378(4) ?
C6 C7 . 1.372(5) ?
C7 C8 . 1.382(4) ?
C9 C10 . 1.377(4) ?
C9 C14 . 1.396(4) ?
C10 C11 . 1.387(4) ?
C11 C12 . 1.362(5) ?
C12 C13 . 1.372(5) ?
C13 C14 . 1.381(4) ?
C15 C16 . 1.525(4) ?