#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/02/2200297.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_2200297 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m190 _journal_page_last m191 _publ_section_title ; Bis(\m-diphenylthiophosphinito-S:P)bis[(\h^5^-cyclopentadienyl)nickel(II)] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Hoong-Kun Fun' 'Suchada Chantrapromma' 'Ibrahim Abdul Razak' 'Qian-Feng Zhang' 'Xinquan Xin' _chemical_formula_moiety 'C34 H30 Ni2 P2 S2' _chemical_formula_sum 'C34 H30 Ni2 P2 S2' _chemical_formula_iupac '[Ni2 (C5 H5)2 (C12 H10 P S)2]' _chemical_formula_weight 682.06 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.4231(2) _cell_length_b 14.5514(2) _cell_length_c 22.2014(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.5600(10) _cell_angle_gamma 90.00 _cell_volume 3034.60(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.493 _diffrn_ambient_temperature 293(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 Ni1 .00860(3) .765748(17) .265393(11) .02894(8) Uani d . 1 . . Ni Ni2 .14754(3) .857248(17) .129241(12) .03275(8) Uani d . 1 . . Ni P1 .23685(5) .77299(3) .26430(2) .02669(11) Uani d . 1 . . P P2 .03117(5) .73131(3) .11593(2) .02759(11) Uani d . 1 . . P S1 .32078(5) .78440(4) .18150(2) .03468(12) Uani d . 1 . . S S2 -.00701(6) .66130(3) .19366(2) .03298(12) Uani d . 1 . . S C1 -.0988(3) .88358(17) .29932(12) .0517(6) Uani d . 1 . . C H1A -.0816 .9481 .2897 .062 Uiso calc R 1 . . H C2 -.0240(3) .83053(18) .34565(11) .0493(6) Uani d . 1 . . C H2A .0512 .8538 .3747 .059 Uiso calc R 1 . . H C3 -.0875(3) .74286(18) .34768(12) .0518(6) Uani d . 1 . . C H3A -.0633 .6943 .3773 .062 Uiso calc R 1 . . H C4 -.1908(3) .73878(19) .29959(13) .0539(7) Uani d . 1 . . C H4A -.2517 .6856 .2890 .065 Uiso calc R 1 . . H C5 -.2009(3) .8262(2) .27049(13) .0549(7) Uani d . 1 . . C H5A -.2676 .8429 .2361 .066 Uiso calc R 1 . . H C6 .3084(2) .66720(14) .29887(9) .0333(4) Uani d . 1 . . C C7 .2946(3) .65205(17) .36019(11) .0475(6) Uani d . 1 . . C H7A .2550 .6971 .3834 .057 Uiso calc R 1 . . H C8 .3400(3) .5698(2) .38650(13) .0612(7) Uani d . 1 . . C H8A .3299 .5595 .4273 .073 Uiso calc R 1 . . H C9 .4002(3) .50293(19) .35259(16) .0667(8) Uani d . 1 . . C H9A .4312 .4480 .3706 .080 Uiso calc R 1 . . H C10 .4142(3) .51732(17) .29292(15) .0613(7) Uani d . 1 . . C H10A .4548 .4721 .2702 .074 Uiso calc R 1 . . H C11 .3684(3) .59867(16) .26571(11) .0460(5) Uani d . 1 . . C H11A .3779 .6075 .2247 .055 Uiso calc R 1 . . H C12 .3322(2) .86217(13) .30955(9) .0311(4) Uani d . 1 . . C C13 .2751(3) .94973(15) .31157(10) .0427(5) Uani d . 1 . . C H13A .1850 .9612 .2929 .051 Uiso calc R 1 . . H C14 .3511(3) 1.02067(17) .34110(12) .0534(6) Uani d . 1 . . C H14A .3116 1.0792 .3424 .064 Uiso calc R 1 . . H C15 .4858(3) 1.00388(18) .36867(11) .0521(6) Uani d . 1 . . C H15A .5372 1.0511 .3884 .063 Uiso calc R 1 . . H C16 .5429(3) .91733(19) .36669(11) .0526(6) Uani d . 1 . . C H16A .6332 .9060 .3852 .063 Uiso calc R 1 . . H C17 .4672(2) .84680(16) .33741(11) .0413(5) Uani d . 1 . . C H17A .5071 .7884 .3364 .050 Uiso calc R 1 . . H C18 .1195(2) .64806(14) .06970(9) .0319(4) Uani d . 1 . . C C19 .0930(2) .55496(15) .07462(9) .0389(5) Uani d . 1 . . C H19A .0311 .5346 .1024 .047 Uiso calc R 1 . . H C20 .1571(3) .49152(17) .03896(11) .0485(6) Uani d . 1 . . C H20A .1383 .4291 .0428 .058 Uiso calc R 1 . . H C21 .2484(3) .5214(2) -.00200(11) .0559(7) Uani d . 1 . . C H21A .2916 .4790 -.0260 .067 Uiso calc R 1 . . H C22 .2765(3) .6130(2) -.00789(11) .0579(7) Uani d . 1 . . C H22A .3380 .6326 -.0360 .070 Uiso calc R 1 . . H C23 .2128(3) .67745(18) .02829(11) .0485(6) Uani d . 1 . . C H23A .2330 .7397 .0246 .058 Uiso calc R 1 . . H C24 -.1427(2) .74582(14) .07261(9) .0312(4) Uani d . 1 . . C C25 -.1497(2) .75894(17) .01078(10) .0439(5) Uani d . 1 . . C H25A -.0668 .7564 -.0093 .053 Uiso calc R 1 . . H C26 -.2793(3) .7760(2) -.02175(11) .0532(6) Uani d . 1 . . C H26A -.2827 .7848 -.0633 .064 Uiso calc R 1 . . H C27 -.4024(3) .77968(19) .00756(12) .0530(6) Uani d . 1 . . C H27A -.4891 .7912 -.0141 .064 Uiso calc R 1 . . H C28 -.3969(3) .76636(18) .06869(12) .0503(6) Uani d . 1 . . C H28A -.4804 .7682 .0884 .060 Uiso calc R 1 . . H C29 -.2676(2) .75001(15) .10176(10) .0387(5) Uani d . 1 . . C H29A -.2649 .7419 .1434 .046 Uiso calc R 1 . . H C30 .0648(4) .99068(17) .14935(16) .0686(8) Uani d . 1 . . C H30A .0177 1.0088 .1853 .082 Uiso calc R 1 . . H C31 .0002(3) .95247(18) .09495(15) .0650(8) Uani d . 1 . . C H31A -.1019 .9413 .0860 .078 Uiso calc R 1 . . H C32 .1063(4) .9431(2) .05350(14) .0684(8) Uani d . 1 . . C H32A .0903 .9225 .0115 .082 Uiso calc R 1 . . H C33 .2336(4) .9705(2) .08129(17) .0733(9) Uani d . 1 . . C H33A .3251 .9712 .0632 .088 Uiso calc R 1 . . H C34 .2105(3) .99707(17) .14044(17) .0694(9) Uani d . 1 . . C H34A .2843 1.0195 .1705 .083 Uiso calc R 1 . . 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 Ni1 .02630(13) .03423(14) .02678(14) .00279(10) .00512(10) -.00403(9) Ni2 .03323(15) .02987(14) .03444(15) -.00260(10) -.00172(11) .00501(10) P1 .0262(2) .0300(2) .0238(2) .00320(18) .00158(18) -.00211(18) P2 .0286(2) .0305(2) .0235(2) -.00106(19) .00148(19) .00002(18) S1 .0290(2) .0482(3) .0273(3) .0043(2) .00517(19) .0019(2) S2 .0434(3) .0312(2) .0246(2) -.0054(2) .0043(2) -.00016(18) C1 .0543(15) .0420(13) .0612(16) .0121(11) .0206(12) -.0092(11) C2 .0492(14) .0626(15) .0380(13) .0019(12) .0148(11) -.0187(11) C3 .0586(16) .0595(15) .0408(14) .0033(12) .0260(12) .0003(11) C4 .0374(13) .0601(16) .0678(18) -.0048(11) .0272(13) -.0148(13) C5 .0353(13) .0705(17) .0596(16) .0182(12) .0078(11) -.0119(13) C6 .0277(10) .0346(10) .0364(11) -.0001(8) -.0040(8) .0014(8) C7 .0492(14) .0506(14) .0421(13) .0009(11) .0005(10) .0068(10) C8 .0576(16) .0692(19) .0548(16) -.0083(14) -.0087(13) .0300(14) C9 .0539(16) .0415(14) .101(2) -.0015(12) -.0182(16) .0241(15) C10 .0572(17) .0383(13) .086(2) .0131(12) -.0071(14) -.0002(13) C11 .0472(13) .0401(12) .0499(14) .0083(10) .0003(10) -.0036(10) C12 .0302(10) .0348(10) .0285(10) -.0003(8) .0031(8) -.0027(8) C13 .0412(12) .0377(12) .0479(13) .0028(9) -.0040(10) -.0058(10) C14 .0606(17) .0379(13) .0611(16) -.0007(11) .0014(13) -.0115(11) C15 .0558(16) .0510(14) .0490(15) -.0181(12) .0007(11) -.0157(11) C16 .0365(13) .0649(17) .0546(15) -.0083(11) -.0069(11) -.0084(12) C17 .0322(11) .0453(12) .0459(13) -.0003(9) -.0013(9) -.0074(10) C18 .0314(10) .0399(11) .0241(10) .0027(8) .0001(8) -.0027(8) C19 .0425(12) .0404(12) .0337(11) .0045(9) .0019(9) -.0021(9) C20 .0556(15) .0440(13) .0447(13) .0115(11) -.0041(11) -.0097(10) C21 .0533(15) .0692(18) .0448(14) .0226(13) .0016(11) -.0181(12) C22 .0530(16) .0782(19) .0454(15) .0044(14) .0209(12) -.0069(13) C23 .0494(14) .0535(14) .0448(14) -.0033(11) .0170(11) -.0015(11) C24 .0288(10) .0343(10) .0303(10) -.0019(8) .0014(8) -.0021(8) C25 .0348(12) .0673(15) .0297(11) .0009(11) .0022(9) -.0002(10) C26 .0440(14) .0832(19) .0315(13) .0037(12) -.0033(10) .0028(11) C27 .0323(12) .0752(18) .0501(15) .0037(11) -.0055(10) .0004(12) C28 .0293(11) .0674(17) .0548(16) .0040(10) .0078(10) .0010(12) C29 .0358(11) .0472(12) .0334(12) -.0001(9) .0053(9) -.0007(9) C30 .088(2) .0308(12) .088(2) .0150(14) .0138(18) .0019(13) C31 .0478(15) .0393(14) .104(2) .0055(11) -.0179(15) .0222(15) C32 .085(2) .0577(17) .0596(18) .0043(15) -.0096(16) .0279(14) C33 .073(2) .0574(18) .090(2) -.0133(15) .0079(18) .0343(17) C34 .068(2) .0304(12) .105(3) -.0106(12) -.0218(18) .0064(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 Ni1 C2 . 2.060(2) yes Ni1 C4 . 2.119(2) yes Ni1 C3 . 2.129(2) yes Ni1 P1 . 2.1555(6) yes Ni1 C1 . 2.157(2) yes Ni1 C5 . 2.173(2) yes Ni1 S2 . 2.1979(5) yes Ni2 C31 . 2.064(2) yes Ni2 C32 . 2.106(3) yes Ni2 C34 . 2.128(3) yes Ni2 P2 . 2.1440(6) yes Ni2 C30 . 2.153(3) yes Ni2 C33 . 2.155(3) yes Ni2 S1 . 2.1986(6) yes P1 C6 . 1.825(2) yes P1 C12 . 1.832(2) yes P1 S1 . 2.0648(7) yes P2 C18 . 1.830(2) yes P2 C24 . 1.845(2) yes P2 S2 . 2.0600(7) yes C1 C5 . 1.390(4) ? C1 C2 . 1.427(4) ? C1 H1A . .9800 ? C2 C3 . 1.411(4) ? C2 H2A . .9800 ? C3 C4 . 1.388(4) ? C3 H3A . .9800 ? C4 C5 . 1.427(4) ? C4 H4A . .9800 ? C5 H5A . .9800 ? C6 C11 . 1.387(3) ? C6 C7 . 1.395(3) ? C7 C8 . 1.385(3) ? C7 H7A . .9300 ? C8 C9 . 1.379(4) ? C8 H8A . .9300 ? C9 C10 . 1.358(4) ? C9 H9A . .9300 ? C10 C11 . 1.382(3) ? C10 H10A . .9300 ? C11 H11A . .9300 ? C12 C13 . 1.385(3) ? C12 C17 . 1.387(3) ? C13 C14 . 1.390(3) ? C13 H13A . .9300 ? C14 C15 . 1.386(4) ? C14 H14A . .9300 ? C15 C16 . 1.372(4) ? C15 H15A . .9300 ? C16 C17 . 1.382(3) ? C16 H16A . .9300 ? C17 H17A . .9300 ? C18 C19 . 1.383(3) ? C18 C23 . 1.390(3) ? C19 C20 . 1.385(3) ? C19 H19A . .9300 ? C20 C21 . 1.371(4) ? C20 H20A . .9300 ? C21 C22 . 1.368(4) ? C21 H21A . .9300 ? C22 C23 . 1.400(3) ? C22 H22A . .9300 ? C23 H23A . .9300 ? C24 C25 . 1.382(3) ? C24 C29 . 1.389(3) ? C25 C26 . 1.391(3) ? C25 H25A . .9300 ? C26 C27 . 1.376(3) ? C26 H26A . .9300 ? C27 C28 . 1.368(4) ? C27 H27A . .9300 ? C28 C29 . 1.392(3) ? C28 H28A . .9300 ? C29 H29A . .9300 ? C30 C34 . 1.406(5) ? C30 C31 . 1.422(4) ? C30 H30A . .9800 ? C31 C32 . 1.419(4) ? C31 H31A . .9800 ? C32 C33 . 1.364(5) ? C32 H32A . .9800 ? C33 C34 . 1.403(5) ? C33 H33A . .9800 ? C34 H34A . .9800 ? _cod_database_code 2200297