#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006115.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_2006115
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  572
_journal_page_last  574
_publ_section_title
;
Tricarbonyl(trifluoromethyl)(triphenylphosphine)cobalt
;
loop_
_publ_author_name
 'Mullica, Donald F.'
 'Sappenfield, Eric L.'
 'Gipson, Stephen L.'
 'Wilkinson, Chad C.'
_chemical_formula_moiety  'Co C F3 (C O)3 [P (C6 H5)3]'
_chemical_formula_sum  'C22 H15 Co1 F3 O3 P1'
_chemical_formula_iupac  '[Co (C F3) (C18 H15 P) (C O)3]'
_chemical_formula_weight  474.26
_chemical_melting_point  '467 decomposed'
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x,-y+1/2,z+1/2'
 '-x,y+1/2,-z+1/2'
_cell_length_a  9.823(2)
_cell_length_b  19.600(2)
_cell_length_c  11.384(2)
_cell_angle_alpha  90.00
_cell_angle_beta  93.26(2)
_cell_angle_gamma  90.00
_cell_volume  2188.3(6)
_cell_formula_units_z  4
_cell_measurement_temperature  292
_exptl_crystal_density_diffrn  1.44
_exptl_crystal_density_meas  '1.48(3)'
_diffrn_ambient_temperature  292
_refine_ls_R_factor_obs   .051
_refine_ls_wR_factor_obs   .065
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_type_symbol
 Co  .20049(7)  .11158(3)  .10168(5)  .0471(4) Uani d . . Co
 C1  .0950(7)  .1507(3)  -.0326(5)  .071(4) Uani d . . C
 F1  -.0048(4)  .1941(2)  -.0041(3)  .102(3) Uani d . . F
 F2  .1676(5)  .1862(2)  -.1084(3)  .115(3) Uani d . . F
 F3  .0284(4)  .1039(2)  -.1027(3)  .105(3) Uani d . . F
 C2  .0483(5)  .0776(3)  .1492(5)  .060(3) Uani d . . C
 O2  -.0544(5)  .0545(3)  .1786(4)  .092(3) Uani d . . O
 C3  .2594(6)  .1935(3)  .1352(5)  .070(4) Uani d . . C
 O3  .2975(5)  .2493(2)  .1559(5)  .116(4) Uani d . . O
 C4  .2879(6)  .0597(3)  .0044(5)  .071(4) Uani d . . C
 O4  .3408(6)  .0217(3)  -.0589(4)  .119(4) Uani d . . O
 P1  .31990(10)
   .06968(6)  .25840(10)
   .0468(7) Uani d . . P
 C11  .2292(5)  .0713(3)  .3932(4)  .049(3) Uani d . . C
 C12  .1583(6)  .1290(3)  .4227(5)  .066(4) Uani d . . C
 H12  .1563(6)  .1679(3)  .3713(5)  .080 Uiso c C12 RT H
 C13  .0902(7)  .1317(4)  .5253(6)  .082(5) Uani d . . C
 H13  .0408(7)  .1720(4)  .5445(6)  .080 Uiso c C13 RT H
 C14  .0931(6)  .0770(4)  .5993(5)  .082(5) Uani d . . C
 H14  .0459(6)  .0791(4)  .6708(5)  .080 Uiso c C14 RT H
 C15  .1634(6)  .0191(4)  .5721(5)  .076(4) Uani d . . C
 H15  .1654(6)  -.0192(4)  .6249(5)  .080 Uiso c C15 RT H
 C16  .2304(5)  .0156(3)  .4698(5)  .063(3) Uani d . . C
 H16  .2785(5)  -.0253(3)  .4509(5)  .080 Uiso c C16 RT H
 C21  .4799(5)  .1142(3)  .2940(5)  .057(3) Uani d . . C
 C22  .5191(6)  .1345(3)  .4069(5)  .074(4) Uani d . . C
 H22  .4601(6)  .1271(3)  .4701(5)  .080 Uiso c C22 RT H
 C23  .6459(8)  .1660(4)  .4281(7)  .102(6) Uani d . . C
 H23  .6746(8)  .1794(4)  .5068(7)  .080 Uiso c C23 RT H
 C24  .7299(7)  .1779(4)  .3379(9)  .103(6) Uani d . . C
 H24  .8170(7)  .1993(4)  .3537(9)  .080 Uiso c C24 RT H
 C25  .6895(6)  .1594(4)  .2267(8)  .095(6) Uani d . . C
 H25  .7475(6)  .1689(4)  .1636(8)  .080 Uiso c C25 RT H
 C26  .5660(5)  .1273(3)  .2029(6)  .072(4) Uani d . . C
 H26  .5391(5)  .1140(3)  .1238(6)  .080 Uiso c C26 RT H
 C31  .3711(5)  -.0193(3)  .2442(4)  .053(3) Uani d . . C
 C32  .4974(5)  -.0429(3)  .2844(5)  .058(3) Uani d . . C
 H32  .5616(5)  -.0116(3)  .3213(5)  .080 Uiso c C32 RT H
 C33  .5334(6)  -.1100(3)  .2731(6)  .072(4) Uani d . . C
 H33  .6224(6)  -.1253(3)  .3007(6)  .080 Uiso c C33 RT H
 C34  .4417(7)  -.1547(3)  .2221(6)  .084(5) Uani d . . C
 H34  .4660(7)  -.2019(3)  .2148(6)  .080 Uiso c C34 RT H
 C35  .3155(8)  -.1331(3)  .1813(7)  .101(5) Uani d . . C
 H35  .2513(8)  -.1649(3)  .1457(7)  .080 Uiso c C35 RT H
 C36  .2810(6)  -.0650(3)  .1918(6)  .082(4) Uani d . . C
 H36  .1930(6)  -.0496(3)  .1618(6)  .080 Uiso c C36 RT H
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
_atom_site_aniso_type_symbol
 Co  .0559(4)  .0417(4)  .0429(4)  .0009(3)  -.0064(3)  -.0021(3) Co
 C1  .081(4)  .071(4)  .060(4)  .011(3)  -.017(3)  -.015(4) C
 F1  .111(3)  .094(3)  .098(3)  .006(2)  -.037(2)  .032(3) F
 F2  .134(3)  .131(4)  .079(2)  .056(2)  -.022(2)  -.029(3) F
 F3  .141(3)  .102(3)  .069(2)  -.006(2)  -.048(2)  -.019(3) F
 C2  .054(3)  .063(4)  .062(3)  .002(3)  -.008(3)  .003(3) C
 O2  .071(3)  .102(4)  .102(3)  .014(3)  .010(3)  -.003(3) O
 C3  .079(4)  .058(4)  .073(4)  .014(3)  -.031(3)  -.005(3) C
 O3  .142(4)  .051(3)  .150(5)  .007(3)  -.067(4)  -.021(3) O
 C4  .082(4)  .073(4)  .058(4)  .004(3)  .002(3)  .006(3) C
 O4  .151(5)  .121(4)  .088(3)  -.015(3)  .040(3)  .035(4) O
 P1  .0522(8)  .0405(7)  .0470(7)  .0009(6)  -.0065(6)  .0001(6) P
 C11  .051(3)  .052(3)  .042(3)  -.001(2)  -.008(2)  -.007(2) C
 C12  .087(4)  .063(4)  .048(3)  -.002(3)  .004(3)  .012(3) C
 C13  .094(5)  .085(5)  .066(4)  -.028(4)  .008(4)  -.001(4) C
 C14  .084(5)  .113(6)  .049(3)  -.008(4)  .004(3)  -.021(4) C
 C15  .073(4)  .093(5)  .063(4)  .015(3)  .002(3)  -.013(4) C
 C16  .062(3)  .069(4)  .058(3)  .012(3)  -.006(3)  .001(3) C
 C21  .054(3)  .043(3)  .075(3)  .006(3)  -.012(3)  .004(3) C
 C22  .081(4)  .064(4)  .074(4)  .008(3)  -.033(3)  -.015(3) C
 C23  .102(6)  .089(5)  .111(6)  .003(5)  -.057(5)  -.018(5) C
 C24  .063(4)  .068(5)  .174(9)  .019(5)  -.031(5)  -.015(4) C
 C25  .053(4)  .082(5)  .152(7)  .003(5)  .007(4)  -.003(4) C
 C26  .049(3)  .065(4)  .101(5)  -.003(3)  .000(3)  -.003(3) C
 C31  .058(3)  .046(3)  .053(3)  -.001(2)  -.001(2)  .002(3) C
 C32  .061(3)  .048(3)  .063(3)  .003(3)  -.013(3)  .006(3) C
 C33  .068(4)  .054(4)  .091(4)  .009(3)  -.019(3)  .012(3) C
 C34  .098(5)  .041(3)  .112(5)  -.005(3)  -.021(4)  .017(3) C
 C35  .102(5)  .045(3)  .151(7)  -.020(4)  -.046(5)  .005(4) C
 C36  .075(4)  .047(3)  .122(5)  -.006(3)  -.037(4)  -.001(3) 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
 Co C1 . 1.953(6) yes
 C1 F1 . 1.352(8) yes
 C1 F2 . 1.344(8) yes
 C1 F3 . 1.358(7) yes
 Co C2 . 1.751(5) yes
 C2 O2 . 1.172(7) yes
 Co C3 . 1.742(5) yes
 C3 O3 . 1.175(7) yes
 Co C4 . 1.763(6) yes
 C4 O4 . 1.177(8) yes
 Co P1 . 2.2350(10)
   yes
 P1 C11 . 1.818(5) yes
 C11 C12 . 1.380(8) no
 C11 C16 . 1.398(7) no
 C12 H12 .  .960 ?
 C12 C13 . 1.379(9) no
 C13 H13 .  .960 ?
 C13 C14 . 1.362(10) no
 C14 H14 .  .960 ?
 C14 C15 . 1.374(10) no
 C15 H15 .  .960 ?
 C15 C16 . 1.372(8) no
 C16 H16 .  .960 ?
 P1 C21 . 1.823(5) yes
 C21 C22 . 1.379(8) no
 C21 C26 . 1.399(9) no
 C22 H22 .  .960 ?
 C22 C23 . 1.399(10) no
 C23 H23 .  .960 ?
 C23 C24 . 1.370(10)
 no
 C24 H24 .  .960 ?
 C24 C25 . 1.350(10)
 no
 C25 H25 .  .960 ?
 C25 C26 . 1.381(8) no
 C26 H26 .  .960 ?
 P1 C31 . 1.824(5) yes
 C31 C32 . 1.377(7) no
 C31 C36 . 1.373(8) no
 C32 H32 .  .960 ?
 C32 C33 . 1.370(8) no
 C33 H33 .  .960 ?
 C33 C34 . 1.363(9) no
 C34 H34 .  .960 ?
 C34 C35 . 1.366(10) no
 C35 H35 .  .960 ?
 C35 C36 . 1.383(9) no
 C36 H36 .  .960 ?