#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010575.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_2010575 _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 'C31 H31 Ni P2 S2, F6 P' _chemical_formula_sum 'C31 H31 F6 Ni P3 S2' _chemical_formula_iupac '[Ni1 (C26 H24 P2) (C5 H7 S2)] P1 F6' _chemical_formula_weight 733.30 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0458(2) _cell_length_b 13.4850(2) _cell_length_c 14.58280(10) _cell_angle_alpha 67.3860(10) _cell_angle_beta 76.1050(10) _cell_angle_gamma 72.0880(10) _cell_volume 1889.50(5) _cell_formula_units_Z 2 _cell_measurement_temperature 203(2) _exptl_crystal_density_diffrn 1.289 _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 .17862(3) .20322(2) .16565(2) .03164(10) Uani d . 1 . . Ni P1 .39122(6) .17129(5) .14343(5) .03648(15) Uani d . 1 . . P P2 .21122(6) .02000(5) .20822(5) .03521(15) Uani d . 1 . . P S1 .17338(6) .37820(5) .10715(5) .04250(16) Uani d . 1 . . S S2 -.02490(6) .21214(5) .20673(5) .03737(15) Uani d . 1 . . S C1 .0351(3) .5869(2) .0929(2) .0555(7) Uani d . 1 . . C H1A -.0440 .6354 .0679 .083 Uiso calc R 1 . . H H1B .1070 .5995 .0401 .083 Uiso calc R 1 . . H H1C .0468 .6024 .1494 .083 Uiso calc R 1 . . H C2 .0278(2) .4665(2) .1262(2) .0399(6) Uani d . 1 . . C C3 -.0913(2) .4414(2) .1646(2) .0435(6) Uani d . 1 . . C H3A -.1602 .5017 .1694 .052 Uiso calc R 1 . . H C4 -.1236(2) .3400(2) .19707(19) .0391(6) Uani d . 1 . . C C5 -.2661(3) .3405(3) .2304(3) .0660(9) Uani d . 1 . . C H5A -.3170 .4041 .1846 .099 Uiso calc R 1 . . H H5B -.2911 .3445 .2976 .099 Uiso calc R 1 . . H H5C -.2805 .2732 .2301 .099 Uiso calc R 1 . . H C6 .4599(2) .0323(2) .1321(2) .0449(6) Uani d . 1 . . C H6A .4513 .0337 .0662 .054 Uiso calc R 1 . . H H6B .5513 .0078 .1397 .054 Uiso calc R 1 . . H C7 .3851(2) -.0461(2) .2155(2) .0475(7) Uani d . 1 . . C H7A .4055 -.0576 .2812 .057 Uiso calc R 1 . . H H7B .4074 -.1180 .2060 .057 Uiso calc R 1 . . H C11 .4673(2) .2662(2) .0341(2) .0443(6) Uani d . 1 . . C C12 .5402(3) .3300(2) .0418(3) .0549(7) Uani d . 1 . . C H12A .5530 .3240 .1054 .066 Uiso calc R 1 . . H C13 .5940(3) .4025(3) -.0440(3) .0732(10) Uani d . 1 . . C H13A .6442 .4445 -.0385 .088 Uiso calc R 1 . . H C14 .5734(4) .4128(3) -.1385(3) .0781(11) Uani d . 1 . . C H14A .6097 .4619 -.1964 .094 Uiso calc R 1 . . H C15 .4999(3) .3512(3) -.1474(3) .0744(10) Uani d . 1 . . C H15A .4862 .3586 -.2112 .089 Uiso calc R 1 . . H C16 .4462(3) .2782(3) -.0615(2) .0575(7) Uani d . 1 . . C H16A .3956 .2368 -.0675 .069 Uiso calc R 1 . . H C21 .4446(2) .1655(2) .2552(2) .0412(6) Uani d . 1 . . C C22 .5562(3) .0904(2) .2915(2) .0525(7) Uani d . 1 . . C H22A .6066 .0417 .2572 .063 Uiso calc R 1 . . H C23 .5934(3) .0867(3) .3779(3) .0674(9) Uani d . 1 . . C H23A .6689 .0361 .4012 .081 Uiso calc R 1 . . H C24 .5196(3) .1575(3) .4294(2) .0676(9) Uani d . 1 . . C H24A .5441 .1537 .4883 .081 Uiso calc R 1 . . H C25 .4103(4) .2334(4) .3944(3) .0786(11) Uani d . 1 . . C H25A .3612 .2823 .4289 .094 Uiso calc R 1 . . H C26 .3723(3) .2379(3) .3076(3) .0666(9) Uani d . 1 . . C H26A .2976 .2898 .2842 .080 Uiso calc R 1 . . H C31 .1251(2) -.0533(2) .32668(19) .0412(6) Uani d . 1 . . C C32 .1705(3) -.0757(3) .4167(2) .0653(9) Uani d . 1 . . C H32A .2451 -.0547 .4146 .078 Uiso calc R 1 . . H C33 .1059(4) -.1285(4) .5085(3) .0874(12) Uani d . 1 . . C H33A .1365 -.1423 .5681 .105 Uiso calc R 1 . . H C34 -.0032(4) -.1608(3) .5127(3) .0781(10) Uani d . 1 . . C H34A -.0447 -.1987 .5750 .094 Uiso calc R 1 . . H C35 -.0517(3) -.1376(3) .4248(2) .0630(8) Uani d . 1 . . C H35A -.1273 -.1577 .4279 .076 Uiso calc R 1 . . H C36 .0126(3) -.0840(2) .3319(2) .0510(7) Uani d . 1 . . C H36A -.0199 -.0685 .2726 .061 Uiso calc R 1 . . H C41 .1825(2) -.0180(2) .10884(19) .0374(5) Uani d . 1 . . C C42 .1872(3) -.1290(2) .1248(2) .0489(7) Uani d . 1 . . C H42A .1985 -.1832 .1881 .059 Uiso calc R 1 . . H C43 .1748(3) -.1579(3) .0455(3) .0573(8) Uani d . 1 . . C H43A .1766 -.2316 .0560 .069 Uiso calc R 1 . . H C44 .1600(3) -.0789(3) -.0480(2) .0556(8) Uani d . 1 . . C H44A .1527 -.0995 -.1008 .067 Uiso calc R 1 . . H C45 .1558(3) .0304(3) -.0649(2) .0505(7) Uani d . 1 . . C H45A .1456 .0838 -.1288 .061 Uiso calc R 1 . . H C46 .1668(2) .0610(2) .01360(19) .0414(6) Uani d . 1 . . C H46A .1637 .1352 .0023 .050 Uiso calc R 1 . . H P3 .72389(9) -.27755(7) .31028(6) .0623(2) Uani d . 1 . . P F1 .7095(3) -.15846(19) .3156(2) .1151(9) Uani d . 1 . . F F2 .6925(3) -.2157(2) .19706(16) .1129(9) Uani d . 1 . . F F3 .5729(2) -.2674(2) .3482(2) .1287(11) Uani d . 1 . . F F4 .7398(3) -.3954(2) .3034(2) .1217(10) Uani d . 1 . . F F5 .7509(2) -.3340(2) .42365(15) .1008(8) Uani d . 1 . . F F6 .8732(2) -.2835(2) .27195(18) .1025(8) 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 .02854(16) .02656(16) .04205(19) -.00393(11) -.00582(12) -.01546(13) P1 .0285(3) .0385(3) .0475(4) -.0041(2) -.0043(3) -.0237(3) P2 .0365(3) .0262(3) .0451(4) -.0021(2) -.0136(3) -.0138(3) S1 .0338(3) .0295(3) .0641(4) -.0073(2) -.0025(3) -.0184(3) S2 .0315(3) .0297(3) .0485(4) -.0066(2) -.0058(3) -.0111(3) C1 .0557(17) .0338(14) .080(2) -.0070(12) -.0090(15) -.0251(15) C2 .0430(14) .0313(13) .0489(15) -.0040(10) -.0072(11) -.0204(11) C3 .0376(14) .0369(14) .0532(16) .0009(11) -.0061(11) -.0201(12) C4 .0320(12) .0382(14) .0437(14) -.0029(10) -.0049(10) -.0148(11) C5 .0329(15) .0581(19) .099(3) -.0039(13) -.0051(15) -.0264(18) C6 .0342(13) .0459(15) .0624(17) .0034(11) -.0101(12) -.0346(14) C7 .0429(14) .0373(14) .0670(18) .0046(11) -.0226(13) -.0246(13) C11 .0289(12) .0466(15) .0543(16) -.0061(11) .0013(11) -.0202(13) C12 .0405(15) .0520(17) .073(2) -.0108(13) -.0014(14) -.0264(16) C13 .0509(18) .0510(19) .106(3) -.0145(15) .0120(19) -.026(2) C14 .067(2) .050(2) .076(3) -.0016(16) .0206(19) -.0049(18) C15 .069(2) .074(2) .053(2) -.0006(19) .0020(16) -.0125(18) C16 .0510(17) .0628(19) .0537(18) -.0077(14) -.0030(14) -.0215(15) C21 .0353(13) .0475(15) .0475(15) -.0124(11) -.0047(11) -.0219(12) C22 .0531(16) .0451(16) .0632(19) -.0065(13) -.0193(14) -.0199(14) C23 .069(2) .065(2) .073(2) -.0144(17) -.0354(18) -.0143(18) C24 .080(2) .083(2) .0517(19) -.031(2) -.0186(17) -.0208(18) C25 .074(2) .111(3) .070(2) -.009(2) -.0130(19) -.060(2) C26 .0500(17) .092(3) .071(2) .0025(16) -.0153(15) -.054(2) C31 .0502(15) .0283(12) .0438(15) -.0049(11) -.0147(12) -.0093(11) C32 .078(2) .070(2) .0506(18) -.0245(18) -.0194(16) -.0111(16) C33 .113(3) .099(3) .049(2) -.035(3) -.023(2) -.009(2) C34 .106(3) .070(2) .052(2) -.037(2) -.0024(19) -.0057(17) C35 .071(2) .0532(19) .065(2) -.0240(16) -.0043(16) -.0164(16) C36 .0588(17) .0431(16) .0517(17) -.0134(13) -.0126(13) -.0128(13) C41 .0346(12) .0328(13) .0501(15) -.0033(10) -.0098(11) -.0208(11) C42 .0518(16) .0363(14) .0649(18) -.0024(12) -.0173(14) -.0247(14) C43 .0454(16) .0519(18) .091(2) -.0061(13) -.0094(15) -.0454(18) C44 .0379(14) .081(2) .070(2) -.0157(14) -.0004(14) -.0528(19) C45 .0416(14) .074(2) .0433(15) -.0197(14) .0010(12) -.0271(15) C46 .0369(13) .0438(15) .0460(15) -.0109(11) -.0041(11) -.0177(12) P3 .0750(6) .0524(5) .0483(5) -.0028(4) -.0079(4) -.0152(4) F1 .171(3) .0544(13) .1117(19) .0039(14) -.0385(18) -.0316(13) F2 .151(2) .135(2) .0630(14) -.0781(19) -.0371(14) .0018(14) F3 .0768(16) .119(2) .121(2) -.0060(14) .0008(14) .0110(17) F4 .176(3) .0778(17) .124(2) -.0400(17) .0057(19) -.0558(16) F5 .128(2) .0852(16) .0539(12) .0173(14) -.0199(12) -.0149(11) F6 .0784(15) .112(2) .1011(18) -.0113(13) -.0007(13) -.0343(15) 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 S2 . 2.1609(6) ? Ni S1 . 2.1658(7) ? Ni P1 . 2.2192(6) ? Ni P2 . 2.2361(6) ? P1 C11 . 1.826(3) ? P1 C21 . 1.829(3) ? P1 C6 . 1.849(2) ? P2 C31 . 1.828(3) ? P2 C41 . 1.832(2) ? P2 C7 . 1.862(3) ? S1 C2 . 1.715(2) ? S2 C4 . 1.707(2) ? C1 C2 . 1.528(4) ? C2 C3 . 1.391(4) ? C3 C4 . 1.393(4) ? C4 C5 . 1.530(4) ? C6 C7 . 1.532(4) ? C11 C12 . 1.395(4) ? C11 C16 . 1.409(4) ? C12 C13 . 1.391(5) ? C13 C14 . 1.397(6) ? C14 C15 . 1.383(6) ? C15 C16 . 1.394(5) ? C21 C22 . 1.399(4) ? C21 C26 . 1.406(4) ? C22 C23 . 1.395(4) ? C23 C24 . 1.385(5) ? C24 C25 . 1.379(5) ? C25 C26 . 1.401(4) ? C31 C36 . 1.403(4) ? C31 C32 . 1.408(4) ? C32 C33 . 1.389(5) ? C33 C34 . 1.383(5) ? C34 C35 . 1.395(5) ? C35 C36 . 1.402(4) ? C41 C46 . 1.399(4) ? C41 C42 . 1.409(3) ? C42 C43 . 1.401(4) ? C43 C44 . 1.379(5) ? C44 C45 . 1.387(4) ? C45 C46 . 1.398(4) ? P3 F4 . 1.583(2) ? P3 F5 . 1.591(2) ? P3 F1 . 1.595(2) ? P3 F6 . 1.596(2) ? P3 F2 . 1.606(2) ? P3 F3 . 1.607(3) ? _cod_database_code 2010575