#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006549.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_2006549
loop_
_publ_author_name
'Otto, Stefanus'
'Roodt, Andreas'
_publ_section_title
;
trans-Dichlorobis(ferrocenyldiphenylphosphine-P)platinum(II)-Benzene (1/2)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1414
_journal_page_last               1416
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Pt Cl2 (C22 H19 Fe P)2] , 2C6 H6'
_chemical_formula_structural     '[Pt(Cl)~2~(PPh~2~Fc)~2~].2C~6~H~6~'
_chemical_formula_sum            'C56 H50 Cl2 Fe2 P2 Pt'
_chemical_formula_weight         1162.59
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.420(10)
_cell_angle_beta                 87.450(10)
_cell_angle_gamma                106.810(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5110(10)
_cell_length_b                   12.754(2)
_cell_length_c                   10.3630(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1193.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_meas      1.623
_refine_ls_R_factor_obs          .043
_refine_ls_wR_factor_obs         .109
_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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2006549
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
Pt .0343(3) .0232(3) .0338(3) .0015(2) -.0070(2) .0046(2)
Fe .0393(8) .0301(7) .0526(8) .0029(6) .0052(6) .0086(6)
Cl .0597(13) .0383(11) .0399(11) .0113(9) -.0109(9) .0079(8)
P .0374(11) .0251(10) .0357(11) .0020(8) -.0072(9) .0027(8)
C11 .051(5) .027(4) .040(4) .011(4) -.009(4) -.004(3)
C12 .062(6) .051(5) .044(5) .009(5) -.010(4) .005(4)
C13 .092(8) .086(8) .040(5) .037(7) .002(5) .014(5)
C14 .097(9) .100(9) .056(7) .043(8) -.034(7) -.013(6)
C15 .056(6) .087(8) .067(7) .010(6) -.032(5) -.007(6)
C16 .044(5) .061(6) .056(6) .002(4) -.015(4) .004(5)
C21 .037(4) .025(4) .046(5) -.005(3) -.006(4) .002(3)
C22 .046(5) .037(5) .076(6) -.002(4) -.008(5) .014(4)
C23 .074(7) .045(6) .105(9) .003(5) .002(7) .031(6)
C24 .079(8) .051(6) .076(7) -.014(6) -.013(6) .026(5)
C25 .051(6) .068(7) .061(6) -.010(5) .005(5) .005(5)
C26 .043(5) .040(5) .056(5) .001(4) -.002(4) .002(4)
C31 .037(4) .026(4) .045(4) -.002(3) -.004(4) .007(3)
C32 .040(5) .031(4) .055(5) .002(4) -.002(4) .014(4)
C33 .045(5) .045(5) .069(6) .011(4) .001(5) .013(4)
C34 .050(6) .039(5) .082(7) .016(4) .016(5) .005(5)
C35 .052(5) .031(4) .053(5) .001(4) -.007(4) -.008(4)
C41 .055(6) .038(5) .073(7) .005(4) .000(5) .013(5)
C42 .086(8) .049(6) .063(6) .014(5) .017(6) .025(5)
C43 .069(7) .059(6) .091(9) .010(6) .049(7) .028(6)
C44 .041(6) .055(6) .119(10) .000(5) .008(6) .027(6)
C45 .054(6) .033(5) .081(7) .004(4) .001(5) .007(4)
C1 .062(8) .111(11) .089(9) .004(8) -.014(7) -.005(8)
C2 .129(13) .060(8) .100(10) .015(8) -.014(9) .024(7)
C3 .098(10) .068(8) .124(11) .025(8) -.025(8) .018(8)
C4 .071(8) .071(9) .150(13) .012(7) -.014(8) .000(8)
C5 .128(13) .049(7) .121(11) .029(8) -.017(10) .011(7)
C6 .116(12) .119(13) .101(10) .057(11) -.051(9) -.008(9)
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
Pt .5000 .5000 .5000 .0316(2) Uani d S 1 . Pt
Fe .83302(14) .36825(10) .28101(13) .0420(3) Uani d . 1 . Fe
Cl .4461(2) .5743(2) .3241(2) .0459(5) Uani d . 1 . Cl
P .4670(2) .32784(15) .3812(2) .0341(5) Uani d . 1 . P
C11 .3810(9) .3026(6) .2216(8) .040(2) Uani d . 1 . C
C12 .4553(11) .3613(7) .1219(8) .053(2) Uani d . 1 . C
H12 .5453 .4140 .1385 .084 Uiso calc R 1 . H
C13 .3957(14) .3413(10) -.0011(9) .070(3) Uani d . 1 . C
H13 .4459 .3803 -.0671 .084 Uiso calc R 1 . H
C14 .2641(15) .2651(11) -.0256(11) .082(4) Uani d . 1 . C
H14 .2254 .2513 -.1090 .084 Uiso calc R 1 . H
C15 .1874(12) .2081(10) .0707(11) .073(3) Uani d . 1 . C
H15 .0968 .1566 .0528 .084 Uiso calc R 1 . H
C16 .2450(10) .2273(8) .1946(9) .056(2) Uani d . 1 . C
H16 .1920 .1894 .2603 .084 Uiso calc R 1 . H
C21 .3489(8) .2190(6) .4697(8) .039(2) Uani d . 1 . C
C22 .3748(10) .1179(7) .4647(10) .055(2) Uani d . 1 . C
H22 .4558 .1047 .4192 .084 Uiso calc R 1 . H
C23 .2801(13) .0361(8) .5274(12) .075(3) Uani d . 1 . C
H23 .2958 -.0330 .5227 .084 Uiso calc R 1 . H
C24 .1633(13) .0566(9) .5965(11) .073(3) Uani d . 1 . C
H24 .1022 .0019 .6413 .084 Uiso calc R 1 . H
C25 .1344(11) .1557(9) .6012(10) .066(3) Uani d . 1 . C
H25 .0531 .1683 .6466 .084 Uiso calc R 1 . H
C26 .2299(9) .2383(7) .5360(8) .049(2) Uani d . 1 . C
H26 .2121 .3064 .5380 .084 Uiso calc R 1 . H
C31 .6317(8) .2864(6) .3483(8) .038(2) Uani d . 1 . C
C32 .7430(9) .2958(6) .4402(8) .043(2) Uani d . 1 . C
H32 .7470 .3307 .5251 .084 Uiso calc R 1 . H
C33 .8453(10) .2441(7) .3822(10) .053(2) Uani d . 1 . C
H33 .9280 .2383 .4221 .084 Uiso calc R 1 . H
C34 .8020(10) .2027(7) .2540(10) .057(2) Uani d . 1 . C
H34 .8522 .1661 .1936 .084 Uiso calc R 1 . H
C35 .6690(10) .2259(6) .2315(8) .048(2) Uani d . 1 . C
H35 .6154 .2056 .1549 .084 Uiso calc R 1 . H
C41 .8334(11) .5219(7) .2455(10) .057(2) Uani d . 1 . C
H41 .7547 .5516 .2584 .084 Uiso calc R 1 . H
C42 .8651(13) .4621(8) .1306(10) .066(3) Uani d . 1 . C
H42 .8113 .4451 .0540 .084 Uiso calc R 1 . H
C43 .9920(13) .4325(9) .1514(12) .075(3) Uani d . 1 . C
H43 1.0375 .3923 .0908 .084 Uiso calc R 1 . H
C44 1.0391(11) .4736(8) .2790(13) .073(3) Uani d . 1 . C
H44 1.1211 .4654 .3175 .084 Uiso calc R 1 . H
C45 .9411(10) .5295(7) .3389(11) .058(2) Uani d . 1 . C
H45 .9462 .5647 .4236 .084 Uiso calc R 1 . H
C1 .1617(14) .7952(13) .1428(13) .093(4) Uani d . 1 . C
H1 .0663 .7502 .1275 .084 Uiso calc R 1 . H
C2 .2592(18) .7568(11) .1934(14) .097(4) Uani d . 1 . C
H2 .2311 .6860 .2179 .084 Uiso calc R 1 . H
C3 .4030(16) .8216(10) .2098(14) .095(4) Uani d . 1 . C
H3 .4714 .7942 .2452 .084 Uiso calc R 1 . H
C4 .4438(15) .9231(11) .1753(16) .100(4) Uani d . 1 . C
H4 .5410 .9660 .1843 .084 Uiso calc R 1 . H
C5 .3410(18) .9641(10) .1259(14) .098(4) Uani d . 1 . C
H5 .3687 1.0350 .1017 .084 Uiso calc R 1 . H
C6 .2019(19) .9022(14) .1130(14) .108(5) Uani d . 1 . C
H6 .1317 .9313 .0837 .084 Uiso calc R 1 . H
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
Pt Cl . 2.301(2) yes
Pt Cl 2_666 2.301(2) ?
Pt P 2_666 2.318(2) ?
Pt P . 2.318(2) yes
Fe C34 . 2.029(9) ?
Fe C32 . 2.029(8) ?
Fe C44 . 2.032(10) ?
Fe C43 . 2.037(9) ?
Fe C31 . 2.038(8) ?
Fe C41 . 2.039(9) ?
Fe C45 . 2.040(9) ?
Fe C33 . 2.041(9) ?
Fe C35 . 2.045(8) ?
Fe C42 . 2.046(9) ?
P C31 . 1.798(8) yes
P C11 . 1.828(8) yes
P C21 . 1.835(8) yes
C11 C16 . 1.385(12) ?
C11 C12 . 1.398(12) ?
C12 C13 . 1.381(13) ?
C13 C14 . 1.36(2) ?
C14 C15 . 1.37(2) ?
C15 C16 . 1.383(13) ?
C21 C26 . 1.365(12) ?
C21 C22 . 1.375(12) ?
C22 C23 . 1.379(13) ?
C23 C24 . 1.37(2) ?
C24 C25 . 1.36(2) ?
C25 C26 . 1.402(13) ?
C31 C32 . 1.424(11) ?
C31 C35 . 1.437(11) ?
C32 C33 . 1.400(12) ?
C33 C34 . 1.398(14) ?
C34 C35 . 1.415(13) ?
C41 C42 . 1.399(14) ?
C41 C45 . 1.415(14) ?
C42 C43 . 1.40(2) ?
C43 C44 . 1.40(2) ?
C44 C45 . 1.408(14) ?
C1 C2 . 1.32(2) ?
C1 C6 . 1.38(2) ?
C2 C3 . 1.38(2) ?
C3 C4 . 1.33(2) ?
C4 C5 . 1.38(2) ?
C5 C6 . 1.33(2) ?