#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200206.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_2200206
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m109
_journal_page_last  m110
_publ_section_title
;
[Ferrocene-1,1'-diylbis(diphenylphosphine-P)](toluene-3,4-dithiolato)-
platinum(II) dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Bacsa, John'
  'Darkwa, James'
  'Maisela, Letladi L.'
_chemical_name_common  ferrocenediylphosphinoplatinum
_chemical_formula_moiety  'C41 H34 Fe P2 Pt S2, C H2 Cl2'
_chemical_formula_sum  'C42 H36 Cl2 Fe P2 Pt S2'
_chemical_formula_iupac  '[Pt (C34 H28 Fe P2) (C7 H6 S2)], C H2 Cl2'
_chemical_formula_weight  988.61
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  14.5390(10)
_cell_length_b  14.5500(10)
_cell_length_c  17.8500(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.5500(10)
_cell_angle_gamma  90.00
_cell_volume  3764.1(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.744
_diffrn_ambient_temperature  173(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_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
  Pt1  -.004352(14)  .873072(18)  .210688(13)  .01624(9) Uani d . 1 . . Pt
  Fe1  .02298(6) 1.11677(7)  .34546(5)  .0249(2) Uani d . 1 . . Fe
  P1  -.09648(10) 1.00033(12)  .20765(9)  .0169(4) Uani d . 1 . . P
  S2  .08054(10)  .73801(12)  .20928(10)  .0246(4) Uani d . 1 . . S
  P2  .12992(10)  .94373(12)  .25592(9)  .0193(4) Uani d . 1 . . P
  S1  -.13038(10)  .79108(12)  .16073(10)  .0233(4) Uani d . 1 . . S
  C7  .1152(4) 1.1429(5)  .2683(4)  .0294(17) Uani d . 1 . . C
  H7  .1009 1.1545  .2163  .035 Uiso calc R 1 . . H
  C10  .1511(4) 1.0706(5)  .3813(4)  .0317(17) Uani d . 1 . . C
  H10  .1655 1.0247  .4182  .038 Uiso calc R 1 . . H
  C9  .1462(4) 1.1655(6)  .3960(4)  .041(2) Uani d . 1 . . C
  H9  .1556 1.1941  .4439  .049 Uiso calc R 1 . . H
  C8  .1245(4) 1.2109(6)  .3260(5)  .041(2) Uani d . 1 . . C
  H8  .1175 1.2753  .3190  .050 Uiso calc R 1 . . H
  C6  .1312(4) 1.0533(5)  .3023(4)  .0244(16) Uani d . 1 . . C
  C40  -.1436(4)  .6178(5)  .1017(4)  .0258(15) Uani d . 1 . . C
  H40  -.2070  .6321  .0906  .031 Uiso calc R 1 . . H
  C37  .0392(4)  .5759(5)  .1360(3)  .0241(15) Uani d . 1 . . C
  H37  .1021  .5601  .1482  .029 Uiso calc R 1 . . H
  C29  .1932(4)  .8717(4)  .3271(3)  .0210(14) Uani d . 1 . . C
  C11  -.0740(4) 1.0798(4)  .1327(3)  .0206(14) Uani d . 1 . . C
  C35  -.0869(4)  .6826(5)  .1396(3)  .0213(15) Uani d . 1 . . C
  C17  -.2203(3)  .9779(4)  .1891(3)  .0186(14) Uani d . 1 . . C
  C39  -.1118(4)  .5345(5)  .0800(4)  .0291(16) Uani d . 1 . . C
  C2  -.1055(4) 1.1606(5)  .3064(4)  .0245(15) Uani d . 1 . . C
  H2  -.1202 1.2050  .2683  .029 Uiso calc R 1 . . H
  C1  -.0931(4) 1.0632(5)  .2943(4)  .0227(15) Uani d . 1 . . C
  C22  -.2583(4)  .9593(4)  .1166(3)  .0219(15) Uani d . 1 . . C
  H22  -.2205  .9627  .0756  .026 Uiso calc R 1 . . H
  C15  .0144(5) 1.1227(5)  .0298(4)  .0347(18) Uani d . 1 . . C
  H15  .0641 1.1109  -.0002  .042 Uiso calc R 1 . . H
  C16  -.0012(4) 1.0649(4)  .0889(3)  .0206(14) Uani d . 1 . . C
  H16  .0388 1.0142  .0996  .025 Uiso calc R 1 . . H
  C21  -.3502(4)  .9359(5)  .1037(4)  .0267(16) Uani d . 1 . . C
  H21  -.3759  .9254  .0538  .032 Uiso calc R 1 . . H
  C23  .2132(3)  .9637(5)  .1860(3)  .0203(15) Uani d . 1 . . C
  C4  -.0730(5) 1.0942(6)  .4215(4)  .0379(19) Uani d . 1 . . C
  H4  -.0614 1.0866  .4742  .046 Uiso calc R 1 . . H
  C36  .0074(4)  .6606(4)  .1585(3)  .0191(14) Uani d . 1 . . C
  C5  -.0739(4) 1.0219(5)  .3668(4)  .0251(15) Uani d . 1 . . C
  H5  -.0637  .9585  .3767  .030 Uiso calc R 1 . . H
  C38  -.0178(4)  .5139(5)  .0964(3)  .0286(16) Uani d . 1 . . C
  H38  .0064  .4572  .0802  .034 Uiso calc R 1 . . H
  C27  .2811(4)  .9178(5)  .0742(4)  .0311(17) Uani d . 1 . . C
  H27  .2799  .8809  .0302  .037 Uiso calc R 1 . . H
  C34  .1431(4)  .8280(5)  .3796(4)  .0298(17) Uani d . 1 . . C
  H34  .0779  .8342  .3774  .036 Uiso calc R 1 . . H
  C30  .2881(4)  .8631(5)  .3310(4)  .0331(18) Uani d . 1 . . C
  H30  .3225  .8941  .2956  .040 Uiso calc R 1 . . H
  C18  -.2771(4)  .9716(5)  .2480(4)  .0311(17) Uani d . 1 . . C
  H18  -.2525  .9847  .2977  .037 Uiso calc R 1 . . H
  C33  .1897(5)  .7745(5)  .4360(4)  .0384(19) Uani d . 1 . . C
  H33  .1562  .7439  .4721  .046 Uiso calc R 1 . . H
  C14  -.0419(4) 1.1971(5)  .0144(4)  .0345(18) Uani d . 1 . . C
  H14  -.0312 1.2368  -.0263  .041 Uiso calc R 1 . . H
  C26  .3509(4)  .9818(5)  .0880(4)  .0316(17) Uani d . 1 . . C
  H26  .3993  .9858  .0554  .038 Uiso calc R 1 . . H
  C25  .3500(4) 1.0398(6)  .1490(4)  .0374(19) Uani d . 1 . . C
  H25  .3959 1.0860  .1574  .045 Uiso calc R 1 . . H
  C24  .2817(4) 1.0300(5)  .1978(4)  .0279(16) Uani d . 1 . . C
  H24  .2815 1.0693  .2403  .033 Uiso calc R 1 . . H
  C28  .2136(4)  .9068(5)  .1230(4)  .0256(16) Uani d . 1 . . C
  H28  .1676  .8609  .1141  .031 Uiso calc R 1 . . H
  C12  -.1303(4) 1.1554(5)  .1160(4)  .0328(18) Uani d . 1 . . C
  H12  -.1809 1.1668  .1452  .039 Uiso calc R 1 . . H
  C32  .2836(5)  .7668(5)  .4385(4)  .040(2) Uani d . 1 . . C
  H32  .3149  .7313  .4772  .048 Uiso calc R 1 . . H
  C3  -.0921(4) 1.1788(5)  .3842(4)  .0364(19) Uani d . 1 . . C
  H3  -.0953 1.2374  .4074  .044 Uiso calc R 1 . . H
  C13  -.1142(5) 1.2141(5)  .0581(4)  .0398(19) Uani d . 1 . . C
  H13  -.1527 1.2661  .0482  .048 Uiso calc R 1 . . H
  C31  .3332(5)  .8090(6)  .3868(4)  .039(2) Uani d . 1 . . C
  H31  .3983  .8015  .3887  .047 Uiso calc R 1 . . H
  Cl2  -.03592(15)  .6595(2)  .44390(15)  .0720(7) Uani d . 1 . . Cl
  C42  -.0969(4)  .6922(4)  .3577(3)  .0197(15) Uani d . 1 . . C
  H42A  -.0528  .7067  .3199  .024 Uiso calc R 1 . . H
  H42B  -.1369  .6411  .3383  .024 Uiso calc R 1 . . H
  C20  -.4042(4)  .9279(6)  .1626(5)  .043(2) Uani d . 1 . . C
  H20  -.4667  .9094  .1535  .051 Uiso calc R 1 . . H
  C19  -.3689(4)  .9465(6)  .2353(4)  .042(2) Uani d . 1 . . C
  H19  -.4072  .9421  .2759  .051 Uiso calc R 1 . . H
  C41  -.1741(5)  .4700(6)  .0356(5)  .060(3) Uani d . 1 . . C
  H41A  -.1996  .4255  .0695  .090 Uiso calc R 1 . . H
  H41B  -.1391  .4375  -.0009  .090 Uiso calc R 1 . . H
  H41C  -.2245  .5046  .0090  .090 Uiso calc R 1 . . H
  Cl1  -.16384(15)  .78836(17)  .37363(15)  .0690(7) Uani d . 1 . . Cl
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
  Pt1  .01589(13)  .01604(14)  .01638(14)  .00102(11)  -.00126(8)  -.00084(12)
  Fe1  .0293(5)  .0241(6)  .0211(5)  -.0014(4)  .0009(4)  -.0078(5)
  P1  .0173(7)  .0145(9)  .0191(9)  .0027(7)  .0024(6)  -.0012(7)
  S2  .0216(8)  .0186(9)  .0323(10)  .0048(7)  -.0049(7)  -.0025(8)
  P2  .0166(7)  .0228(10)  .0177(9)  -.0004(7)  -.0031(6)  -.0023(8)
  S1  .0182(7)  .0184(9)  .0327(10)  .0011(7)  -.0016(7)  -.0052(8)
  C7  .027(3)  .027(5)  .034(4)  -.006(3)  .008(3)  -.002(3)
  C10  .034(4)  .034(5)  .026(4)  -.001(3)  -.007(3)  .000(4)
  C9  .036(4)  .052(6)  .034(5)  -.008(4)  -.006(3)  -.017(4)
  C8  .039(4)  .031(5)  .054(6)  -.012(4)  .006(4)  -.020(4)
  C6  .022(3)  .025(4)  .024(4)  -.006(3)  -.007(3)  -.002(3)
  C40  .028(3)  .024(4)  .025(4)  -.004(3)  -.003(3)  .001(3)
  C37  .031(3)  .025(4)  .016(3)  .008(3)  -.001(3)  .000(3)
  C29  .028(3)  .018(4)  .016(3)  .003(3)  -.004(3)  .002(3)
  C11  .019(3)  .018(4)  .024(4)  .004(3)  -.010(3)  -.003(3)
  C35  .019(3)  .028(4)  .017(3)  .002(3)  .000(3)  .000(3)
  C17  .015(3)  .018(4)  .024(4)  .003(3)  .006(3)  .001(3)
  C39  .040(4)  .024(4)  .023(4)  -.002(3)  -.002(3)  .000(3)
  C2  .031(3)  .015(3)  .028(4)  .006(3)  .004(3)  .000(3)
  C1  .019(3)  .030(4)  .020(4)  -.001(3)  .006(3)  -.008(3)
  C22  .027(3)  .018(4)  .020(4)  .007(3)  .001(3)  .003(3)
  C15  .036(4)  .046(5)  .022(4)  -.016(4)  .001(3)  -.006(4)
  C16  .023(3)  .014(4)  .024(4)  -.008(3)  -.001(3)  -.003(3)
  C21  .025(3)  .022(4)  .032(4)  -.002(3)  -.005(3)  .003(3)
  C23  .014(3)  .028(4)  .018(3)  .000(3)  -.006(2)  .005(3)
  C4  .043(4)  .043(5)  .029(4)  -.001(4)  .014(3)  -.013(4)
  C36  .030(3)  .007(3)  .020(4)  .001(3)  -.002(3)  .005(3)
  C5  .032(3)  .018(4)  .025(4)  .000(3)  .005(3)  -.001(3)
  C38  .044(4)  .014(4)  .027(4)  .012(3)  .000(3)  -.009(3)
  C27  .034(4)  .029(4)  .030(4)  .003(3)  .003(3)  -.002(4)
  C34  .032(4)  .032(5)  .025(4)  .012(3)  -.001(3)  .001(4)
  C30  .029(4)  .035(5)  .034(4)  .006(3)  -.003(3)  .002(4)
  C18  .025(3)  .038(5)  .029(4)  .007(3)  -.002(3)  -.002(4)
  C33  .061(5)  .038(5)  .016(4)  .010(4)  .003(3)  .000(4)
  C14  .041(4)  .032(5)  .029(4)  -.015(4)  -.004(3)  .008(4)
  C26  .026(3)  .042(5)  .027(4)  .007(3)  .004(3)  .008(4)
  C25  .031(4)  .046(5)  .036(5)  -.009(4)  .005(3)  .005(4)
  C24  .028(3)  .029(4)  .027(4)  -.011(3)  .004(3)  -.002(3)
  C28  .024(3)  .031(4)  .022(4)  .001(3)  .002(3)  -.004(3)
  C12  .030(4)  .037(5)  .031(4)  .001(3)  .001(3)  .007(4)
  C32  .048(4)  .034(5)  .035(5)  .015(4)  -.015(4)  .002(4)
  C3  .032(4)  .031(5)  .048(5)  .002(3)  .014(3)  -.012(4)
  C13  .050(4)  .026(5)  .041(5)  -.004(4)  -.010(4)  .011(4)
  C31  .029(4)  .043(5)  .045(5)  .012(4)  -.006(3)  .001(4)
  Cl2  .0596(13)  .077(2)  .0802(19)  .0027(13)  .0128(12)  .0085(16)
  C42  .032(3)  .009(3)  .022(4)  -.012(3)  .023(3)  -.009(3)
  C20  .019(3)  .042(5)  .066(6)  .001(3)  -.006(4)  -.006(5)
  C19  .028(4)  .057(6)  .044(5)  -.008(4)  .017(3)  -.017(4)
  C41  .054(5)  .042(6)  .079(7)  -.001(4)  -.018(5)  -.023(5)
  Cl1  .0691(14)  .0475(16)  .0933(19)  -.0009(12)  .0239(13)  .0012(14)
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
  Pt1 P1 . 2.2835(16) yes
  Pt1 P2 . 2.2956(15) yes
  Pt1 S1 . 2.3058(15) yes
  Pt1 S2 . 2.3217(16) yes
  Fe1 C1 . 2.012(6) ?
  Fe1 C6 . 2.028(6) ?
  Fe1 C5 . 2.029(6) ?
  Fe1 C7 . 2.033(7) ?
  Fe1 C10 . 2.035(6) ?
  Fe1 C2 . 2.044(6) ?
  Fe1 C4 . 2.048(7) ?
  Fe1 C8 . 2.063(7) ?
  Fe1 C9 . 2.067(7) ?
  Fe1 C3 . 2.068(6) ?
  P1 C1 . 1.794(6) ?
  P1 C11 . 1.818(7) ?
  P1 C17 . 1.833(5) ?
  S2 C36 . 1.752(6) ?
  P2 C6 . 1.796(7) ?
  P2 C23 . 1.830(6) ?
  P2 C29 . 1.837(6) ?
  S1 C35 . 1.753(7) ?
  C7 C8 . 1.427(9) ?
  C7 C6 . 1.450(9) ?
  C10 C9 . 1.408(11) ?
  C10 C6 . 1.439(9) ?
  C9 C8 . 1.427(11) ?
  C40 C39 . 1.364(9) ?
  C40 C35 . 1.392(9) ?
  C37 C38 . 1.382(8) ?
  C37 C36 . 1.387(8) ?
  C29 C30 . 1.382(8) ?
  C29 C34 . 1.386(9) ?
  C11 C16 . 1.382(8) ?
  C11 C12 . 1.389(9) ?
  C35 C36 . 1.422(8) ?
  C17 C18 . 1.389(8) ?
  C17 C22 . 1.394(8) ?
  C39 C38 . 1.407(8) ?
  C39 C41 . 1.488(9) ?
  C2 C3 . 1.412(9) ?
  C2 C1 . 1.448(9) ?
  C1 C5 . 1.433(9) ?
  C22 C21 . 1.381(8) ?
  C15 C14 . 1.371(10) ?
  C15 C16 . 1.381(9) ?
  C21 C20 . 1.366(9) ?
  C23 C24 . 1.390(8) ?
  C23 C28 . 1.396(8) ?
  C4 C3 . 1.416(10) ?
  C4 C5 . 1.435(9) ?
  C27 C28 . 1.372(8) ?
  C27 C26 . 1.385(9) ?
  C34 C33 . 1.402(9) ?
  C30 C31 . 1.392(9) ?
  C18 C19 . 1.386(8) ?
  C33 C32 . 1.368(9) ?
  C14 C13 . 1.380(9) ?
  C26 C25 . 1.379(10) ?
  C25 C24 . 1.379(8) ?
  C12 C13 . 1.374(10) ?
  C32 C31 . 1.363(10) ?
  Cl2 C42 . 1.778(7) ?
  C42 Cl1 . 1.740(6) ?
  C20 C19 . 1.384(10) ?