#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200334.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_2200334 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m220 _journal_page_last m221 _publ_section_title ; trans-Bis(4,4,4-trifluoro-1-phenyl-1,3-butanedionato-O,O')- bis(triphenylphosphine-P)nickel(II) at 173 K ; loop_ _publ_author_name 'Dickman, Michael H.' _chemical_formula_moiety 'C56 H42 F6 Ni O4 P2' _chemical_formula_sum 'C56 H42 F6 Ni O4 P2' _chemical_formula_iupac '[Ni (C15 H6 F3 O2)2 (C18 H15 P1)2]' _chemical_formula_weight 1013.55 _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 10.7917(14) _cell_length_b 11.0583(14) _cell_length_c 11.7156(15) _cell_angle_alpha 63.282(2) _cell_angle_beta 77.173(2) _cell_angle_gamma 71.153(2) _cell_volume 1177.0(3) _cell_formula_units_Z 1 _cell_measurement_temperature 171(2) _exptl_crystal_density_diffrn 1.430 _diffrn_ambient_temperature 171(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 .0000 .5000 .5000 .01885(10) Uani d S 1 . . Ni P -.21745(5) .58808(5) .61304(5) .01987(12) Uani d . 1 . . P O1 .05076(13) .31177(14) .64634(12) .0214(3) Uani d . 1 . . O O2 .09261(13) .58145(14) .56887(12) .0211(3) Uani d . 1 . . O C1 -.20331(19) .7040(2) .67900(19) .0226(4) Uani d . 1 . . C C2 -.2393(2) .6836(2) .8068(2) .0292(4) Uani d . 1 . . C H2A -.2778 .6088 .8636 .035 Uiso calc R 1 . . H C3 -.2193(2) .7725(3) .8519(2) .0349(5) Uani d . 1 . . C H3A -.2445 .7581 .9392 .042 Uiso calc R 1 . . H C4 -.1632(2) .8808(2) .7708(2) .0339(5) Uani d . 1 . . C H4A -.1495 .9408 .8021 .041 Uiso calc R 1 . . H C5 -.1267(2) .9022(2) .6435(2) .0310(5) Uani d . 1 . . C H5A -.0889 .9777 .5873 .037 Uiso calc R 1 . . H C6 -.1451(2) .8138(2) .5977(2) .0264(4) Uani d . 1 . . C H6A -.1181 .8279 .5107 .032 Uiso calc R 1 . . H C7 -.34312(19) .6957(2) .49968(18) .0219(4) Uani d . 1 . . C C8 -.3898(2) .8407(2) .4562(2) .0300(5) Uani d . 1 . . C H8A -.3592 .8895 .4887 .036 Uiso calc R 1 . . H C9 -.4812(2) .9141(2) .3653(2) .0369(5) Uani d . 1 . . C H9A -.5127 1.0129 .3362 .044 Uiso calc R 1 . . H C10 -.5262(2) .8446(3) .3173(2) .0365(5) Uani d . 1 . . C H10A -.5880 .8955 .2548 .044 Uiso calc R 1 . . H C11 -.4813(2) .7002(2) .3603(2) .0329(5) Uani d . 1 . . C H11A -.5129 .6519 .3280 .040 Uiso calc R 1 . . H C12 -.3901(2) .6266(2) .4507(2) .0273(4) Uani d . 1 . . C H12A -.3593 .5278 .4797 .033 Uiso calc R 1 . . H C13 -.3051(2) .4659(2) .74083(18) .0233(4) Uani d . 1 . . C C14 -.2468(2) .3230(2) .7830(2) .0263(4) Uani d . 1 . . C H14A -.1636 .2905 .7439 .032 Uiso calc R 1 . . H C15 -.3096(2) .2270(2) .8822(2) .0320(5) Uani d . 1 . . C H15A -.2687 .1295 .9112 .038 Uiso calc R 1 . . H C16 -.4312(2) .2735(3) .9385(2) .0355(5) Uani d . 1 . . C H16A -.4732 .2081 1.0072 .043 Uiso calc R 1 . . H C17 -.4920(2) .4153(3) .8946(2) .0353(5) Uani d . 1 . . C H17A -.5767 .4471 .9318 .042 Uiso calc R 1 . . H C18 -.4295(2) .5112(2) .7964(2) .0294(4) Uani d . 1 . . C H18A -.4716 .6085 .7667 .035 Uiso calc R 1 . . H C19 .1076(2) .1493(2) .85298(19) .0285(4) Uani d . 1 . . C C20 .08580(19) .2985(2) .74803(18) .0214(4) Uani d . 1 . . C C21 .1102(2) .3967(2) .77636(19) .0270(4) Uani d . 1 . . C H21A .1226 .3721 .8626 .032 Uiso calc R 1 . . H C22 .11781(19) .5324(2) .68373(18) .0215(4) Uani d . 1 . . C C23 .16513(19) .6215(2) .7205(2) .0237(4) Uani d . 1 . . C C24 .1484(2) .6091(2) .8466(2) .0315(5) Uani d . 1 . . C H24A .1068 .5412 .9123 .038 Uiso calc R 1 . . H C25 .1925(3) .6955(3) .8763(3) .0398(6) Uani d . 1 . . C H25A .1796 .6877 .9620 .048 Uiso calc R 1 . . H C26 .2547(3) .7924(3) .7818(3) .0412(6) Uani d . 1 . . C H26A .2859 .8505 .8027 .049 Uiso calc R 1 . . H C27 .2721(2) .8057(2) .6563(3) .0382(5) Uani d . 1 . . C H27A .3152 .8727 .5914 .046 Uiso calc R 1 . . H C28 .2266(2) .7211(2) .6255(2) .0297(4) Uani d . 1 . . C H28A .2375 .7313 .5392 .036 Uiso calc R 1 . . H F1 .0503(2) .07150(16) .83544(17) .0651(5) Uani d . 1 . . F F2 .0642(2) .14537(17) .96802(15) .0766(7) Uani d . 1 . . F F3 .23371(18) .08387(18) .8571(2) .0815(7) 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 .02350(18) .01762(17) .01462(17) -.00674(13) -.00362(13) -.00407(13) P .0221(2) .0198(2) .0168(2) -.00578(19) -.00140(18) -.00658(19) O1 .0251(7) .0199(6) .0167(6) -.0056(5) -.0030(5) -.0051(5) O2 .0243(7) .0210(6) .0178(6) -.0072(5) -.0034(5) -.0061(5) C1 .0214(9) .0228(9) .0237(10) -.0030(7) -.0036(7) -.0107(8) C2 .0332(11) .0309(11) .0231(10) -.0079(9) -.0030(8) -.0108(9) C3 .0409(13) .0407(13) .0274(11) -.0068(10) -.0067(9) -.0184(10) C4 .0369(12) .0314(11) .0406(13) -.0024(9) -.0114(10) -.0217(10) C5 .0310(11) .0255(10) .0380(12) -.0074(9) -.0045(9) -.0134(9) C6 .0273(10) .0259(10) .0253(10) -.0058(8) -.0022(8) -.0107(8) C7 .0197(9) .0251(9) .0182(9) -.0054(7) -.0002(7) -.0077(7) C8 .0344(11) .0258(10) .0292(11) -.0056(9) -.0065(9) -.0105(9) C9 .0408(13) .0268(11) .0359(13) .0003(10) -.0127(10) -.0087(10) C10 .0321(12) .0393(13) .0317(12) -.0013(10) -.0120(9) -.0103(10) C11 .0313(11) .0398(12) .0317(12) -.0093(10) -.0066(9) -.0162(10) C12 .0272(10) .0278(10) .0274(11) -.0065(8) -.0030(8) -.0118(9) C13 .0260(10) .0261(10) .0182(9) -.0094(8) -.0013(7) -.0079(8) C14 .0255(10) .0272(10) .0247(10) -.0083(8) -.0040(8) -.0074(8) C15 .0380(12) .0274(11) .0283(11) -.0130(9) -.0083(9) -.0038(9) C16 .0413(13) .0410(13) .0237(11) -.0239(11) -.0006(9) -.0049(9) C17 .0322(11) .0480(14) .0280(12) -.0180(10) .0084(9) -.0171(10) C18 .0272(10) .0316(11) .0284(11) -.0075(9) .0015(8) -.0133(9) C19 .0382(12) .0230(10) .0191(10) -.0080(9) -.0055(8) -.0027(8) C20 .0217(9) .0202(9) .0172(9) -.0046(7) -.0014(7) -.0041(7) C21 .0382(12) .0246(10) .0174(9) -.0094(9) -.0067(8) -.0053(8) C22 .0209(9) .0224(9) .0206(9) -.0039(7) -.0032(7) -.0087(8) C23 .0228(9) .0229(9) .0270(10) -.0025(8) -.0070(8) -.0118(8) C24 .0346(12) .0345(11) .0291(11) -.0067(9) -.0051(9) -.0166(9) C25 .0438(14) .0440(14) .0423(14) -.0027(11) -.0119(11) -.0290(12) C26 .0425(14) .0374(13) .0592(16) -.0067(11) -.0163(12) -.0303(12) C27 .0398(13) .0287(11) .0502(15) -.0132(10) -.0088(11) -.0145(11) C28 .0317(11) .0272(10) .0322(11) -.0073(9) -.0073(9) -.0122(9) F1 .1138(16) .0304(8) .0526(10) -.0345(9) -.0369(10) .0058(7) F2 .153(2) .0387(9) .0227(8) -.0327(11) .0148(10) -.0042(7) F3 .0467(10) .0392(9) .0977(15) -.0005(8) -.0159(10) .0210(9) 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 O1 . 2.0108(13) yes Ni O1 2_566 2.0108(13) no Ni O2 2_566 2.0135(13) no Ni O2 . 2.0135(13) yes Ni P 2_566 2.5520(5) no Ni P . 2.5520(5) yes P C1 . 1.825(2) yes P C13 . 1.827(2) yes P C7 . 1.832(2) yes O1 C20 . 1.261(2) yes O2 C22 . 1.261(2) yes C1 C2 . 1.393(3) no C1 C6 . 1.401(3) no C2 C3 . 1.396(3) no C2 H2A . .9500 no C3 C4 . 1.376(4) no C3 H3A . .9500 no C4 C5 . 1.385(3) no C4 H4A . .9500 no C5 C6 . 1.389(3) no C5 H5A . .9500 no C6 H6A . .9500 no C7 C8 . 1.393(3) no C7 C12 . 1.394(3) no C8 C9 . 1.391(3) no C8 H8A . .9500 no C9 C10 . 1.376(3) no C9 H9A . .9500 no C10 C11 . 1.387(3) no C10 H10A . .9500 no C11 C12 . 1.386(3) no C11 H11A . .9500 no C12 H12A . .9500 no C13 C14 . 1.390(3) no C13 C18 . 1.395(3) no C14 C15 . 1.394(3) no C14 H14A . .9500 no C15 C16 . 1.380(3) no C15 H15A . .9500 no C16 C17 . 1.384(4) no C16 H16A . .9500 no C17 C18 . 1.387(3) no C17 H17A . .9500 no C18 H18A . .9500 no C19 F2 . 1.311(3) yes C19 F1 . 1.312(3) yes C19 F3 . 1.319(3) yes C19 C20 . 1.531(3) yes C20 C21 . 1.381(3) yes C21 C22 . 1.418(3) yes C21 H21A . .9500 no C22 C23 . 1.491(3) yes C23 C28 . 1.390(3) no C23 C24 . 1.396(3) no C24 C25 . 1.388(3) no C24 H24A . .9500 no C25 C26 . 1.376(4) no C25 H25A . .9500 no C26 C27 . 1.385(4) no C26 H26A . .9500 no C27 C28 . 1.388(3) no C27 H27A . .9500 no C28 H28A . .9500 no _cod_database_code 2200334