#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011763.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_2011763
loop_
_publ_author_name
'Ding, Li'
'Wagner, Matthias'
'Bolte, Michael'
_publ_section_title
;
Pseudopolymorphism of
[2,5-bis(2-pyridyl)pyrazine]ferrocenyl(methyl)boron
hexafluorophosphate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              162
_journal_page_last               164
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Fe(C5 H5 )(C20 H17 BN4 )]PF6 , 0.5C4 H10 O'
_chemical_formula_moiety         'C25 H22 B Fe N4 + , F6 P - , 0.5C4 H10 O'
_chemical_formula_sum            'C27 H27 B F6 Fe N4 O0.5 P'
_chemical_formula_weight         627.16
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.760(10)
_cell_angle_beta                 102.390(10)
_cell_angle_gamma                105.370(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4350(10)
_cell_length_b                   10.5620(10)
_cell_length_c                   14.6980(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1350.5(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.542
_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               2011763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
P1 .25946(19) .24595(15) .89362(12) .0372(4) Uani d . 1 . . P
F1 .1122(5) .2588(5) .9239(4) .0738(14) Uani d . 1 . . F
F2 .2131(6) .3054(4) .8039(3) .0744(14) Uani d . 1 . . F
F3 .1654(4) .0990(3) .8345(3) .0552(11) Uani d . 1 . . F
F4 .3509(5) .3900(3) .9553(3) .0617(12) Uani d . 1 . . F
F5 .3068(5) .1850(4) .9852(3) .0595(11) Uani d . 1 . . F
F6 .4055(4) .2292(4) .8647(3) .0560(11) Uani d . 1 . . F
B1 .1215(8) .4455(6) .1814(5) .0299(15) Uani d . 1 . . B
C1 .1854(7) .5479(6) .1213(4) .0363(14) Uani d . 1 . . C
H1A .1692 .5004 .0561 .054 Uiso calc R 1 . . H
H1B .2946 .5913 .1498 .054 Uiso calc R 1 . . H
H1C .1322 .6160 .1203 .054 Uiso calc R 1 . . H
N21 -.0488(5) .3600(4) .1298(3) .0282(11) Uani d . 1 . . N
C22 -.0694(7) .2284(5) .1027(4) .0305(13) Uani d . 1 . . C
C23 -.2083(7) .1408(6) .0549(4) .0354(14) Uani d . 1 . . C
H23 -.2213 .0481 .0353 .042 Uiso calc R 1 . . H
C24 -.3293(7) .1915(6) .0358(4) .0365(14) Uani d . 1 . . C
H24 -.4275 .1332 .0019 .044 Uiso calc R 1 . . H
C25 -.3096(7) .3251(5) .0652(4) .0336(14) Uani d . 1 . . C
H25 -.3934 .3597 .0529 .040 Uiso calc R 1 . . H
C26 -.1667(7) .4079(6) .1125(4) .0334(14) Uani d . 1 . . C
H26 -.1516 .5008 .1333 .040 Uiso calc R 1 . . H
N31 .1856(5) .3195(4) .1721(3) .0274(10) Uani d . 1 . . N
C32 .0741(7) .2038(5) .1319(4) .0314(13) Uani d . 1 . . C
C33 .1119(7) .0857(5) .1270(4) .0365(15) Uani d . 1 . . C
H33 .0339 .0036 .0981 .044 Uiso calc R 1 . . H
N34 .2504(6) .0825(4) .1605(4) .0351(12) Uani d . 1 . . N
C35 .3596(7) .1974(5) .2009(4) .0302(13) Uani d . 1 . . C
C36 .3257(6) .3200(6) .2055(4) .0300(13) Uani d . 1 . . C
H36 .4043 .4024 .2326 .036 Uiso calc R 1 . . H
N41 .6189(5) .3137(5) .2764(3) .0348(12) Uani d . 1 . . N
C42 .5131(7) .1945(6) .2407(4) .0325(13) Uani d . 1 . . C
C43 .5441(7) .0737(6) .2420(5) .0397(15) Uani d . 1 . . C
H43 .4664 -.0093 .2152 .048 Uiso calc R 1 . . H
C44 .6898(8) .0775(7) .2828(5) .0492(17) Uani d . 1 . . C
H44 .7147 -.0035 .2863 .059 Uiso calc R 1 . . H
C45 .7993(8) .1982(7) .3187(5) .0496(17) Uani d . 1 . . C
H45 .9013 .2028 .3473 .059 Uiso calc R 1 . . H
C46 .7587(7) .3130(6) .3127(4) .0389(15) Uani d . 1 . . C
H46 .8361 .3968 .3360 .047 Uiso calc R 1 . . H
Fe1 .31265(10) .62763(8) .39653(6) .0321(3) Uani d . 1 . . Fe
C11 .1363(6) .4973(5) .2891(4) .0263(12) Uani d . 1 . . C
C12 .0967(7) .6104(6) .3270(4) .0338(14) Uani d . 1 . . C
H12 .0655 .6717 .2916 .041 Uiso calc R 1 . . H
C13 .1109(7) .6173(7) .4247(5) .0425(16) Uani d . 1 . . C
H13 .0915 .6837 .4665 .051 Uiso calc R 1 . . H
C14 .1594(7) .5077(6) .4501(4) .0379(15) Uani d . 1 . . C
H14 .1780 .4870 .5116 .045 Uiso calc R 1 . . H
C15 .1747(6) .4358(5) .3673(4) .0302(13) Uani d . 1 . . C
H15 .2061 .3573 .3639 .036 Uiso calc R 1 . . H
C51 .4944(8) .7033(7) .3472(5) .0529(19) Uani d . 1 . . C
H51 .4980 .6830 .2829 .063 Uiso calc R 1 . . H
C52 .5358(7) .6346(7) .4184(6) .056(2) Uani d . 1 . . C
H52 .5753 .5610 .4117 .067 Uiso calc R 1 . . H
C53 .5090(8) .6931(8) .5004(5) .057(2) Uani d . 1 . . C
H53 .5246 .6648 .5594 .068 Uiso calc R 1 . . H
C54 .4564(8) .7982(7) .4827(5) .0538(19) Uani d . 1 . . C
H54 .4306 .8558 .5275 .065 Uiso calc R 1 . . H
C55 .4469(8) .8072(7) .3876(6) .055(2) Uani d . 1 . . C
H55 .4143 .8716 .3563 .066 Uiso calc R 1 . . H
O1 .992(3) .027(3) .4772(14) .109(7) Uani d P .50 . . O
C2' 1.020(4) -.055(3) .4207(17) .114(10) Uani d P .50 . 1 C
H2'A 1.0202 -.1473 .4086 .137 Uiso d PR .50 . 1 H
H2'B .9230 -.0561 .3810 .137 Uiso d PR .50 . 1 H
C2" 1.126(3) .061(3) .4754(17) .166(17) Uani d P .50 . 2 C
H2"A 1.1789 -.0042 .5066 .200 Uiso d PR .50 . 2 H
H2"B 1.1925 .1420 .4941 .200 Uiso d PR .50 . 2 H
C3 1.1324(16) .0124(15) .3836(13) .148(6) Uani d . 1 . . C
H3A 1.1123 -.0293 .3169 .222 Uiso d PR .50 . 1 H
H3B 1.1311 .1020 .3884 .222 Uiso d PR .50 . 1 H
H3C 1.2305 .0087 .4167 .222 Uiso d PR .50 . 1 H
H3D 1.2347 .0231 .3776 .222 Uiso d PR .50 . 2 H
H3E 1.0736 -.0817 .3589 .222 Uiso d PR .50 . 2 H
H3F 1.0874 .0657 .3463 .222 Uiso d PR .50 . 2 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
P1 .0399(9) .0264(8) .0444(10) .0135(7) .0065(8) .0046(7)
F1 .055(3) .069(3) .096(4) .029(2) .024(3) -.014(3)
F2 .100(4) .064(3) .063(3) .045(3) -.003(3) .025(2)
F3 .055(2) .032(2) .067(3) .0079(18) .010(2) -.0104(18)
F4 .070(3) .0221(18) .076(3) .0090(18) -.003(2) -.0015(18)
F5 .091(3) .042(2) .050(2) .025(2) .018(2) .0159(19)
F6 .045(2) .058(2) .071(3) .022(2) .018(2) .015(2)
B1 .031(4) .024(3) .032(4) .010(3) .001(3) .004(3)
C1 .047(4) .026(3) .034(3) .008(3) .010(3) .008(3)
N21 .035(3) .023(2) .027(2) .010(2) .006(2) .007(2)
C22 .034(3) .025(3) .034(3) .013(2) .007(3) .006(2)
C23 .034(3) .022(3) .045(4) .006(2) .004(3) .006(3)
C24 .031(3) .030(3) .042(4) .007(3) -.001(3) .009(3)
C25 .034(3) .027(3) .040(3) .010(3) .007(3) .010(3)
C26 .044(4) .026(3) .030(3) .013(3) .005(3) .009(2)
N31 .034(3) .021(2) .028(2) .009(2) .008(2) .0050(19)
C32 .036(3) .023(3) .035(3) .007(2) .011(3) .005(2)
C33 .035(3) .020(3) .048(4) .007(2) .002(3) .000(3)
N34 .037(3) .015(2) .048(3) .004(2) .009(2) .000(2)
C35 .038(3) .027(3) .028(3) .013(3) .011(3) .004(2)
C36 .031(3) .028(3) .029(3) .009(2) .006(3) .003(2)
N41 .031(3) .037(3) .035(3) .009(2) .010(2) .006(2)
C42 .035(3) .037(3) .025(3) .010(3) .013(3) .001(3)
C43 .041(4) .027(3) .052(4) .012(3) .013(3) .003(3)
C44 .047(4) .052(4) .056(4) .029(4) .015(3) .007(3)
C45 .041(4) .061(5) .054(4) .030(4) .012(3) .007(4)
C46 .027(3) .045(4) .036(3) .003(3) .007(3) -.002(3)
Fe1 .0323(5) .0271(5) .0320(5) .0057(3) .0037(4) .0040(3)
C11 .025(3) .016(2) .033(3) .002(2) .001(2) .005(2)
C12 .035(3) .027(3) .035(3) .010(3) .003(3) .001(3)
C13 .036(4) .049(4) .040(4) .015(3) .011(3) -.005(3)
C14 .035(3) .045(4) .029(3) .004(3) .008(3) .009(3)
C15 .026(3) .024(3) .040(3) .004(2) .008(3) .010(3)
C51 .044(4) .055(4) .045(4) -.010(3) .017(3) .002(4)
C52 .028(4) .045(4) .087(6) .004(3) .012(4) .008(4)
C53 .038(4) .064(5) .052(5) -.002(4) -.005(3) .019(4)
C54 .044(4) .047(4) .055(5) -.001(3) .010(3) -.009(4)
C55 .046(4) .033(4) .076(5) .000(3) .003(4) .020(4)
O1 .088(11) .13(2) .088(18) .008(12) .013(13) .009(11)
C2' .19(3) .13(2) .078(16) .11(2) .056(19) .057(16)
C2" .10(2) .23(3) .066(14) -.10(2) -.003(13) .021(18)
C3 .104(11) .127(12) .198(17) .044(9) .033(11) -.023(12)
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
P1 F2 . 1.564(4) ?
P1 F6 . 1.572(4) ?
P1 F4 . 1.574(4) ?
P1 F1 . 1.581(4) ?
P1 F3 . 1.589(4) ?
P1 F5 . 1.598(4) ?
B1 C1 . 1.567(8) y
B1 C11 . 1.567(9) y
B1 N21 . 1.580(8) y
B1 N31 . 1.603(8) y
N21 C26 . 1.330(7) ?
N21 C22 . 1.343(7) ?
C22 C23 . 1.361(8) ?
C22 C32 . 1.433(8) ?
C23 C24 . 1.377(8) ?
C24 C25 . 1.369(8) ?
C25 C26 . 1.369(8) ?
N31 C36 . 1.306(7) ?
N31 C32 . 1.344(7) ?
C32 C33 . 1.382(8) ?
C33 N34 . 1.305(8) ?
N34 C35 . 1.330(7) ?
C35 C36 . 1.410(8) ?
C35 C42 . 1.450(8) ?
N41 C46 . 1.315(8) ?
N41 C42 . 1.337(7) ?
C42 C43 . 1.385(8) ?
C43 C44 . 1.364(9) ?
C44 C45 . 1.363(10) ?
C45 C46 . 1.373(9) ?
Fe1 C54 . 2.010(7) ?
Fe1 C13 . 2.012(6) ?
Fe1 C53 . 2.016(7) ?
Fe1 C51 . 2.017(7) ?
Fe1 C55 . 2.021(6) ?
Fe1 C12 . 2.022(6) ?
Fe1 C14 . 2.025(6) ?
Fe1 C15 . 2.028(5) ?
Fe1 C52 . 2.040(7) ?
Fe1 C11 . 2.056(5) ?
C11 C15 . 1.422(8) ?
C11 C12 . 1.422(8) ?
C12 C13 . 1.405(9) ?
C13 C14 . 1.419(9) ?
C14 C15 . 1.400(8) ?
C51 C52 . 1.398(11) ?
C51 C55 . 1.399(10) ?
C52 C53 . 1.382(11) ?
C53 C54 . 1.364(11) ?
C54 C55 . 1.399(10) ?
O1 O1 2_756 .95(3) ?
O1 C2" . 1.23(4) ?
O1 C2' . 1.24(3) ?
O1 C2' 2_756 1.52(4) ?
O1 C2" 2_756 1.59(3) ?
C2' C3 . 1.37(3) ?
C2' O1 2_756 1.52(4) ?
C2" C3 . 1.40(3) ?
C2" O1 2_756 1.59(3) ?