#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010574.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_2010574
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e16
_journal_page_last  e18
_publ_section_title
;
[Bis(diphenylphosphino)alkane](pentane-2,4-dithionato) complexes
of nickel(II)
;
loop_
_publ_author_name
  'Boyd, Peter D. W.'
  'Rickard, Clifton E. F.'
  'Cavell, Kingsley J.'
_chemical_formula_moiety  'C30 H29 Ni P2 S2, F6 P '
_chemical_formula_sum  'C30 H29 F6 Ni P3 S2'
_chemical_formula_iupac  '[Ni1 (C25 H22 P2) (C5 H7 S2)] P1 F6'
_chemical_formula_weight  719.27
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  10.89710(10)
_cell_length_b  17.73670(10)
_cell_length_c  16.7252(2)
_cell_angle_alpha  90.00
_cell_angle_beta  94.7930(10)
_cell_angle_gamma  90.00
_cell_volume  3221.32(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.483
_diffrn_ambient_temperature  203(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
  Ni  .279208(19)  .447682(12)  .258885(12)  .03983(7) Uani d . 1 . . Ni
  P1  .08592(4)  .41005(3)  .24260(3)  .04154(10) Uani d . 1 . . P
  P2  .19577(4)  .47619(3)  .37057(3)  .04210(11) Uani d . 1 . . P
  S1  .31493(5)  .41350(3)  .14117(3)  .05159(12) Uani d . 1 . . S
  S2  .45416(4)  .49097(3)  .30302(3)  .05657(13) Uani d . 1 . . S
  C1  .4856(3)  .3881(2)  .03745(17)  .0968(10) Uani d . 1 . . C
  H1A  .4083  .3707  .0109  .145 Uiso calc R 1 . . H
  H1B  .5434  .3465  .0430  .145 Uiso calc R 1 . . H
  H1C  .5190  .4278  .0058  .145 Uiso calc R 1 . . H
  C2  .4636(2)  .41856(13)  .12017(13)  .0594(5) Uani d . 1 . . C
  C3  .5632(2)  .44620(14)  .16727(14)  .0653(6) Uani d . 1 . . C
  H3A  .6391  .4426  .1446  .078 Uiso calc R 1 . . H
  C4  .56895(18)  .47843(13)  .24292(13)  .0597(5) Uani d . 1 . . C
  C5  .6924(2)  .5080(2)  .27811(18)  .1000(10) Uani d . 1 . . C
  H5A  .6836  .5290  .3309  .150 Uiso calc R 1 . . H
  H5B  .7210  .5470  .2434  .150 Uiso calc R 1 . . H
  H5C  .7517  .4671  .2825  .150 Uiso calc R 1 . . H
  C6  .03720(16)  .47250(11)  .32215(11)  .0477(4) Uani d . 1 . . C
  H6A  -.0216  .4489  .3556  .057 Uiso calc R 1 . . H
  H6B  .0066  .5215  .3022  .057 Uiso calc R 1 . . H
  C11  -.01176(16)  .42097(11)  .15019(10)  .0456(4) Uani d . 1 . . C
  C12  -.06812(18)  .48909(12)  .12978(12)  .0531(4) Uani d . 1 . . C
  H12A  -.0597  .5300  .1655  .064 Uiso calc R 1 . . H
  C13  -.1371(2)  .49691(14)  .05642(13)  .0633(5) Uani d . 1 . . C
  H13A  -.1760  .5430  .0429  .076 Uiso calc R 1 . . H
  C14  -.1487(2)  .43765(15)  .00384(13)  .0687(6) Uani d . 1 . . C
  H14A  -.1969  .4430  -.0451  .082 Uiso calc R 1 . . H
  C15  -.0903(3)  .37041(15)  .02223(14)  .0769(7) Uani d . 1 . . C
  H15A  -.0966  .3304  -.0147  .092 Uiso calc R 1 . . H
  C16  -.0218(2)  .36174(13)  .09559(13)  .0664(6) Uani d . 1 . . C
  H16A  .0179  .3157  .1083  .080 Uiso calc R 1 . . H
  C21  .06592(16)  .31433(10)  .27697(10)  .0443(4) Uani d . 1 . . C
  C22  -.05090(19)  .28600(13)  .28734(14)  .0626(5) Uani d . 1 . . C
  H22A  -.1208  .3161  .2745  .075 Uiso calc R 1 . . H
  C23  -.0645(2)  .21390(14)  .31644(16)  .0743(7) Uani d . 1 . . C
  H23A  -.1435  .1952  .3239  .089 Uiso calc R 1 . . H
  C24  .0379(2)  .16915(14)  .33461(14)  .0681(6) Uani d . 1 . . C
  H24A  .0285  .1198  .3536  .082 Uiso calc R 1 . . H
  C25  .1533(2)  .19685(13)  .32493(15)  .0670(6) Uani d . 1 . . C
  H25A  .2228  .1665  .3380  .080 Uiso calc R 1 . . H
  C26  .16826(18)  .26922(12)  .29607(12)  .0550(5) Uani d . 1 . . C
  H26A  .2476  .2877  .2894  .066 Uiso calc R 1 . . H
  C31  .22571(17)  .56649(11)  .41880(11)  .0481(4) Uani d . 1 . . C
  C32  .2605(3)  .57202(15)  .50030(14)  .0825(8) Uani d . 1 . . C
  H32A  .2670  .5285  .5324  .099 Uiso calc R 1 . . H
  C33  .2858(4)  .64240(18)  .53400(16)  .1034(11) Uani d . 1 . . C
  H33A  .3098  .6462  .5891  .124 Uiso calc R 1 . . H
  C34  .2762(3)  .70588(15)  .48830(17)  .0870(8) Uani d . 1 . . C
  H34A  .2931  .7533  .5119  .104 Uiso calc R 1 . . H
  C35  .2423(3)  .70070(14)  .40851(18)  .0895(9) Uani d . 1 . . C
  H35A  .2351  .7446  .3770  .107 Uiso calc R 1 . . H
  C36  .2183(3)  .63080(13)  .37343(14)  .0744(7) Uani d . 1 . . C
  H36A  .1967  .6276  .3179  .089 Uiso calc R 1 . . H
  C41  .21143(18)  .40640(11)  .44968(10)  .0480(4) Uani d . 1 . . C
  C42  .3283(2)  .38055(14)  .47389(14)  .0684(6) Uani d . 1 . . C
  H42A  .3957  .3959  .4464  .082 Uiso calc R 1 . . H
  C43  .3461(3)  .33176(18)  .53909(17)  .0890(8) Uani d . 1 . . C
  H43A  .4258  .3147  .5560  .107 Uiso calc R 1 . . H
  C44  .2476(3)  .30875(17)  .57835(16)  .0902(9) Uani d . 1 . . C
  H44A  .2598  .2762  .6226  .108 Uiso calc R 1 . . H
  C45  .1314(3)  .33282(18)  .55361(16)  .0891(8) Uani d . 1 . . C
  H45A  .0641  .3157  .5802  .107 Uiso calc R 1 . . H
  C46  .1121(2)  .38206(15)  .48976(13)  .0690(6) Uani d . 1 . . C
  H46A  .0322  .3990  .4736  .083 Uiso calc R 1 . . H
  P3  .54685(5)  .21234(3)  .29595(3)  .05576(13) Uani d . 1 . . P
  F1  .46504(15)  .24637(9)  .22214(10)  .0970(5) Uani d . 1 . . F
  F2  .65299(14)  .27079(9)  .28274(11)  .0951(5) Uani d . 1 . . F
  F3  .44018(13)  .15191(9)  .30974(10)  .0861(4) Uani d . 1 . . F
  F4  .62931(14)  .17585(10)  .36941(9)  .0865(4) Uani d . 1 . . F
  F5  .60371(16)  .15277(9)  .23871(9)  .0913(5) Uani d . 1 . . F
  F6  .48780(17)  .26841(11)  .35491(12)  .1143(6) Uani d . 1 . . F
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
  Ni  .03590(12)  .04664(13)  .03674(12)  -.00310(8)  .00178(8)  -.00135(9)
  P1  .0353(2)  .0487(2)  .0399(2)  -.00231(17)  -.00082(16)  -.00436(18)
  P2  .0386(2)  .0512(3)  .0360(2)  .00002(18)  -.00004(16)  -.00394(18)
  S1  .0523(3)  .0600(3)  .0429(2)  -.0026(2)  .00643(19)  -.0070(2)
  S2  .0414(2)  .0796(3)  .0486(3)  -.0136(2)  .00268(19)  -.0050(2)
  C1  .092(2)  .126(3)  .0780(17)  -.0082(18)  .0381(15)  -.0341(17)
  C2  .0623(12)  .0632(12)  .0550(11)  .0018(10)  .0186(9)  -.0041(9)
  C3  .0489(11)  .0806(15)  .0688(13)  -.0005(10)  .0193(10)  .0013(11)
  C4  .0419(10)  .0760(14)  .0612(12)  -.0064(9)  .0054(8)  .0075(10)
  C5  .0461(13)  .166(3)  .0876(18)  -.0282(16)  .0065(12)  -.010(2)
  C6  .0381(8)  .0597(11)  .0446(9)  .0020(8)  -.0009(7)  -.0088(8)
  C11  .0399(8)  .0538(10)  .0422(9)  -.0055(7)  -.0015(7)  -.0017(7)
  C12  .0524(11)  .0568(11)  .0495(10)  -.0008(9)  .0008(8)  .0007(8)
  C13  .0592(12)  .0714(14)  .0581(12)  .0022(10)  -.0034(9)  .0151(10)
  C14  .0668(14)  .0892(17)  .0472(11)  -.0147(12)  -.0118(10)  .0104(11)
  C15  .1005(19)  .0767(16)  .0497(12)  -.0108(14)  -.0166(12)  -.0086(11)
  C16  .0826(15)  .0598(13)  .0537(11)  .0037(11)  -.0129(10)  -.0081(9)
  C21  .0403(8)  .0509(10)  .0414(8)  -.0038(7)  .0020(7)  -.0029(7)
  C22  .0409(10)  .0674(13)  .0794(14)  -.0037(9)  .0035(9)  .0077(11)
  C23  .0543(12)  .0747(15)  .0948(18)  -.0155(11)  .0116(12)  .0148(13)
  C24  .0777(15)  .0604(13)  .0673(13)  -.0077(11)  .0123(11)  .0113(11)
  C25  .0609(13)  .0652(13)  .0753(14)  .0126(10)  .0078(11)  .0141(11)
  C26  .0418(9)  .0611(12)  .0627(12)  .0013(8)  .0078(8)  .0050(9)
  C31  .0463(9)  .0537(10)  .0431(9)  .0009(8)  -.0032(7)  -.0084(8)
  C32  .127(2)  .0714(15)  .0458(11)  -.0151(15)  -.0131(13)  -.0056(10)
  C33  .161(3)  .087(2)  .0579(14)  -.023(2)  -.0175(17)  -.0224(14)
  C34  .104(2)  .0668(16)  .0860(18)  -.0049(14)  -.0177(16)  -.0278(14)
  C35  .120(2)  .0526(13)  .0889(18)  -.0019(14)  -.0348(17)  -.0021(12)
  C36  .1050(19)  .0574(12)  .0552(12)  .0003(12)  -.0272(12)  -.0028(10)
  C41  .0538(10)  .0517(10)  .0388(8)  .0016(8)  .0059(7)  -.0016(7)
  C42  .0619(13)  .0789(15)  .0655(13)  .0158(11)  .0121(10)  .0179(11)
  C43  .0921(19)  .097(2)  .0783(17)  .0340(16)  .0072(14)  .0293(15)
  C44  .122(3)  .0853(19)  .0642(15)  .0136(17)  .0146(15)  .0253(13)
  C45  .100(2)  .105(2)  .0650(15)  -.0167(17)  .0254(14)  .0180(14)
  C46  .0609(13)  .0925(17)  .0548(12)  -.0051(12)  .0110(10)  .0099(11)
  P3  .0453(3)  .0629(3)  .0581(3)  .0035(2)  -.0017(2)  -.0103(2)
  F1  .0929(11)  .0858(10)  .1044(11)  .0044(9)  -.0382(9)  .0154(9)
  F2  .0642(8)  .0872(10)  .1326(14)  -.0163(8)  -.0006(9)  .0163(10)
  F3  .0584(8)  .0971(11)  .1013(11)  -.0150(7)  -.0012(7)  .0030(9)
  F4  .0782(9)  .1053(11)  .0710(9)  -.0068(8)  -.0231(7)  .0051(8)
  F5  .1100(12)  .0903(10)  .0764(9)  .0232(9)  .0242(8)  -.0145(8)
  F6  .1001(12)  .1145(14)  .1303(15)  .0173(11)  .0221(11)  -.0578(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
  Ni S1 . 2.1269(5) ?
  Ni S2 . 2.1293(5) ?
  Ni P2 . 2.2034(5) ?
  Ni P1 . 2.2046(5) ?
  P1 C21 . 1.8114(19) ?
  P1 C11 . 1.8123(17) ?
  P1 C6 . 1.8431(18) ?
  P2 C41 . 1.8095(19) ?
  P2 C31 . 1.8106(19) ?
  P2 C6 . 1.8472(17) ?
  S1 C2 . 1.689(2) ?
  S2 C4 . 1.684(2) ?
  C1 C2 . 1.523(3) ?
  C2 C3 . 1.377(3) ?
  C3 C4 . 1.385(3) ?
  C4 C5 . 1.517(3) ?
  C11 C12 . 1.385(3) ?
  C11 C16 . 1.390(3) ?
  C12 C13 . 1.391(3) ?
  C13 C14 . 1.369(3) ?
  C14 C15 . 1.375(4) ?
  C15 C16 . 1.390(3) ?
  C21 C26 . 1.388(3) ?
  C21 C22 . 1.393(3) ?
  C22 C23 . 1.381(3) ?
  C23 C24 . 1.382(4) ?
  C24 C25 . 1.372(3) ?
  C25 C26 . 1.386(3) ?
  C31 C36 . 1.369(3) ?
  C31 C32 . 1.388(3) ?
  C32 C33 . 1.388(4) ?
  C33 C34 . 1.360(4) ?
  C34 C35 . 1.358(4) ?
  C35 C36 . 1.387(3) ?
  C41 C42 . 1.382(3) ?
  C41 C46 . 1.388(3) ?
  C42 C43 . 1.393(3) ?
  C43 C44 . 1.367(4) ?
  C44 C45 . 1.367(4) ?
  C45 C46 . 1.382(4) ?
  P3 F6 . 1.5753(16) ?
  P3 F1 . 1.5808(15) ?
  P3 F2 . 1.5824(16) ?
  P3 F5 . 1.5862(15) ?
  P3 F4 . 1.5973(15) ?
  P3 F3 . 1.6120(16) ?