#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011800.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_2011800 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 275 _journal_page_last 276 _publ_section_title ; (4'-Chloro-2,2':6',2''-terpyridine-N,N',N'')(diethylphopshinothioato-S)platinu m(II) tetraphenylborate ; loop_ _publ_author_name 'Ross, Steven A.' 'Lowe, Gordon' 'Watkin, David J.' _chemical_formula_moiety 'C19 H20 Cl N3 O3 P Pt S + , C24 H20 B -' _chemical_formula_sum 'C43 H40 B Cl N3 O3 P Pt S' _chemical_formula_iupac '[Pt (C15 H10 Cl N3) (C4 H10 O3 P S)] (C24 H20 B)' _chemical_formula_weight 951.20 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 10.7550(5) _cell_length_b 13.5230(3) _cell_length_c 26.7640(10) _cell_angle_alpha 90 _cell_angle_beta 87.356(2) _cell_angle_gamma 90 _cell_volume 3888.4 _cell_formula_units_Z 4 _cell_measurement_temperature 190 _exptl_crystal_density_diffrn 1.62 _diffrn_ambient_temperature 190 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_occupancy Pt1 .818682(14) .021608(12) .035006(5) .0332 Uani 1.0000 Cl12 .70224(12) .13490(10) -.18851(4) .0547 Uani 1.0000 S21 .85760(11) -.01859(9) .11721(4) .0445 Uani 1.0000 P22 .71700(9) .06262(9) .14998(4) .0372 Uani 1.0000 O23 .5934(3) .0481(2) .12959(12) .0450 Uani 1.0000 O24 .7176(3) .0408(3) .20754(12) .0492 Uani 1.0000 O27 .7660(3) .1719(2) .14592(13) .0495 Uani 1.0000 N2 .7884(3) .0525(3) -.03440(12) .0365 Uani 1.0000 N5 .9434(3) .1321(3) .02400(13) .0401 Uani 1.0000 N16 .6797(3) -.0760(2) .02372(12) .0374 Uani 1.0000 C3 .8553(4) .1259(3) -.05681(15) .0368 Uani 1.0000 C4 .9460(4) .1697(3) -.02342(16) .0388 Uani 1.0000 C6 1.0205(4) .1697(4) .05733(17) .0493 Uani 1.0000 C7 1.1009(5) .2474(4) .0444(2) .0572 Uani 1.0000 C8 1.1031(4) .2853(4) -.0030(2) .0570 Uani 1.0000 C9 1.0249(4) .2450(4) -.03800(18) .0478 Uani 1.0000 C10 .8317(4) .1523(3) -.10539(16) .0408 Uani 1.0000 C11 .7375(4) .1020(3) -.12879(15) .0389 Uani 1.0000 C13 .6693(4) .0275(3) -.10530(15) .0367 Uani 1.0000 C14 .6973(4) .0033(3) -.05698(16) .0351 Uani 1.0000 C15 .6348(4) -.0708(3) -.02327(15) .0370 Uani 1.0000 C17 .6261(4) -.1383(3) .05680(16) .0436 Uani 1.0000 C18 .5274(5) -.1980(3) .04506(18) .0487 Uani 1.0000 C19 .4839(4) -.1944(3) -.00247(18) .0474 Uani 1.0000 C20 .5382(4) -.1295(3) -.03740(17) .0428 Uani 1.0000 C25 .6224(5) -.0229(4) .23231(18) .0548 Uani 1.0000 C26 .6418(7) -.1284(5) .2197(2) .0763 Uani 1.0000 C28 .6870(6) .2500(5) .1663(3) .0780 Uani 1.0000 C29 .6268(3) .4748(3) -.15966(15) .0345 Uani 1.0000 C30 .5943(4) .5028(3) -.20755(16) .0423 Uani 1.0000 C31 .4891(4) .4675(4) -.22983(16) .0442 Uani 1.0000 C32 .4124(4) .4010(4) -.20442(18) .0459 Uani 1.0000 C33 .4402(4) .3717(4) -.15770(19) .0481 Uani 1.0000 C34 .5455(4) .4083(3) -.13517(16) .0417 Uani 1.0000 C36 .7334(4) .5075(3) -.07264(16) .0364 Uani 1.0000 C37 .6558(4) .5713(3) -.04498(17) .0434 Uani 1.0000 C38 .6308(5) .5603(4) .00578(19) .0515 Uani 1.0000 C39 .6854(5) .4872(4) .03252(18) .0501 Uani 1.0000 C40 .7609(5) .4212(5) .0063(2) .0713 Uani 1.0000 C41 .7839(5) .4317(5) -.04469(19) .0642 Uani 1.0000 C42 .8731(3) .4471(3) -.15289(15) .0343 Uani 1.0000 C43 .8674(4) .3736(3) -.18968(18) .0436 Uani 1.0000 C44 .9693(5) .3135(4) -.2028(2) .0529 Uani 1.0000 C45 1.0807(4) .3245(4) -.1797(2) .0550 Uani 1.0000 C46 1.0909(4) .3975(4) -.1439(2) .0523 Uani 1.0000 C47 .9897(4) .4572(3) -.13064(17) .0429 Uani 1.0000 C48 .7742(4) .6310(3) -.15192(14) .0351 Uani 1.0000 C49 .6748(4) .6979(3) -.15197(16) .0399 Uani 1.0000 C50 .6873(4) .7958(3) -.16670(18) .0475 Uani 1.0000 C51 .8023(5) .8315(4) -.18273(19) .0510 Uani 1.0000 C52 .9034(4) .7697(4) -.18385(19) .0511 Uani 1.0000 C53 .8894(4) .6711(3) -.16949(17) .0427 Uani 1.0000 C280 .7269(8) .3438(5) .1484(3) .0888 Uani 1.0000 B35 .7533(4) .5156(4) -.13416(18) .0350 Uani 1.0000 H61 1.0192 .1418 .0917 .0573 Uiso 1.0000 H71 1.1576 .2751 .0694 .0684 Uiso 1.0000 H81 1.1605 .3412 -.0129 .0690 Uiso 1.0000 H91 1.0259 .2714 -.0729 .0568 Uiso 1.0000 H101 .8809 .2059 -.1230 .0474 Uiso 1.0000 H131 .6016 -.0074 -.1226 .0430 Uiso 1.0000 H171 .6589 -.1413 .0918 .0503 Uiso 1.0000 H181 .4875 -.2438 .0713 .0574 Uiso 1.0000 H191 .4147 -.2383 -.0118 .0555 Uiso 1.0000 H201 .5071 -.1259 -.0721 .0508 Uiso 1.0000 H251 .6269 -.0139 .2692 .0660 Uiso 1.0000 H252 .5389 -.0017 .2215 .0660 Uiso 1.0000 H261 .5764 -.1687 .2372 .0889 Uiso 1.0000 H262 .7261 -.1494 .2303 .0889 Uiso 1.0000 H263 .6381 -.1372 .1826 .0889 Uiso 1.0000 H301 .6487 .5512 -.2262 .0505 Uiso 1.0000 H311 .4693 .4903 -.2638 .0536 Uiso 1.0000 H321 .3357 .3748 -.2200 .0542 Uiso 1.0000 H331 .3856 .3224 -.1391 .0568 Uiso 1.0000 H341 .5634 .3861 -.1006 .0504 Uiso 1.0000 H371 .6158 .6275 -.0623 .0526 Uiso 1.0000 H381 .5717 .6067 .0234 .0598 Uiso 1.0000 H391 .6704 .4822 .0695 .0591 Uiso 1.0000 H401 .8005 .3666 .0244 .0825 Uiso 1.0000 H411 .8381 .3815 -.0622 .0756 Uiso 1.0000 H431 .7887 .3641 -.2073 .0508 Uiso 1.0000 H441 .9616 .2618 -.2294 .0616 Uiso 1.0000 H451 1.1528 .2801 -.1888 .0654 Uiso 1.0000 H461 1.1722 .4070 -.1277 .0602 Uiso 1.0000 H471 .9998 .5087 -.1046 .0515 Uiso 1.0000 H491 .5903 .6737 -.1404 .0480 Uiso 1.0000 H501 .6121 .8402 -.1652 .0570 Uiso 1.0000 H511 .8119 .9025 -.1937 .0602 Uiso 1.0000 H521 .9881 .7942 -.1955 .0614 Uiso 1.0000 H531 .9632 .6264 -.1715 .0510 Uiso 1.0000 H2801 .6735 .3983 .1633 .0918 Uiso 1.0000 H2802 .8164 .3574 .1578 .0918 Uiso 1.0000 H2803 .7248 .3470 .1111 .0918 Uiso 1.0000 H281 .6916 .2496 .2041 .0500 Uiso 1.0000 H282 .6000 .2392 .1574 .0500 Uiso 1.0000 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 .03424(9) .03270(10) .03306(9) .00364(7) -.00512(5) -.00252(7) Cl12 .0641(7) .0628(8) .0378(5) -.0147(6) -.0100(5) .0076(5) S21 .0460(6) .0488(6) .0393(5) .0133(5) -.0084(4) -.0010(5) P22 .0359(5) .0380(6) .0382(5) .0004(4) -.0068(4) -.0016(5) O23 .0397(15) .0507(19) .0454(16) -.0030(13) -.0101(12) -.0008(14) O24 .0541(18) .055(2) .0397(16) -.0012(15) -.0104(13) -.0024(14) O27 .0431(16) .0404(17) .065(2) -.0011(14) .0007(14) -.0028(15) N2 .0395(17) .0358(18) .0345(16) -.0004(15) -.0045(13) -.0054(14) N5 .0365(17) .043(2) .0411(18) -.0022(15) -.0060(14) -.0041(15) N16 .0482(19) .0268(17) .0375(17) .0010(14) -.0045(14) .0009(13) C3 .0342(19) .035(2) .040(2) .0016(16) .0025(16) -.0017(17) C4 .0324(19) .041(2) .043(2) .0031(17) -.0016(16) -.0052(18) C6 .043(2) .062(3) .043(2) -.001(2) -.0075(18) -.010(2) C7 .049(3) .064(3) .060(3) -.015(2) -.013(2) -.011(2) C8 .046(3) .056(3) .070(3) -.011(2) -.007(2) -.008(3) C9 .043(2) .049(3) .052(3) -.002(2) -.0016(19) -.001(2) C10 .036(2) .045(2) .041(2) -.0059(17) .0036(16) -.0042(18) C11 .040(2) .041(2) .036(2) -.0011(18) -.0018(16) -.0021(17) C13 .041(2) .034(2) .0355(19) -.0003(17) -.0012(15) -.0058(17) C14 .0330(18) .035(2) .037(2) .0033(15) -.0029(15) -.0060(16) C15 .043(2) .029(2) .040(2) .0015(17) -.0026(16) .0017(17) C17 .059(3) .032(2) .040(2) -.0016(19) -.0025(19) -.0010(17) C18 .064(3) .033(2) .048(2) -.007(2) .002(2) .0023(19) C19 .052(3) .033(2) .058(3) -.0094(19) -.005(2) -.0001(19) C20 .043(2) .038(2) .048(2) -.0020(18) -.0044(18) .0009(19) C25 .067(3) .055(3) .042(2) .004(3) .004(2) -.001(2) C26 .111(5) .056(3) .060(3) -.001(3) .017(3) .003(3) C28 .063(3) .050(3) .119(5) -.003(3) .020(3) -.020(3) C29 .0297(17) .033(2) .040(2) -.0010(16) .0021(14) -.0047(17) C30 .036(2) .051(3) .039(2) -.0043(18) .0020(16) .0004(18) C31 .041(2) .054(3) .038(2) -.0006(19) -.0054(17) -.0041(19) C32 .034(2) .050(3) .054(3) -.0015(18) -.0080(18) -.009(2) C33 .038(2) .046(3) .061(3) -.0104(19) -.0066(19) .004(2) C34 .038(2) .042(2) .044(2) -.0052(18) -.0038(17) .0049(18) C36 .0299(18) .038(2) .042(2) -.0042(16) -.0054(15) .0004(17) C37 .044(2) .038(2) .048(2) .0031(19) .0032(17) -.0009(19) C38 .056(3) .043(2) .055(3) .003(2) .010(2) -.006(2) C39 .047(2) .065(3) .039(2) -.004(2) .0017(18) -.001(2) C40 .061(3) .099(5) .054(3) .032(3) .004(2) .023(3) C41 .065(3) .078(4) .048(3) .035(3) .010(2) .013(3) C42 .0285(17) .036(2) .0379(19) -.0026(15) .0022(14) .0041(16) C43 .037(2) .040(2) .053(3) -.0014(18) .0024(18) .0018(19) C44 .054(3) .041(3) .062(3) -.001(2) .012(2) -.001(2) C45 .042(2) .049(3) .072(3) .014(2) .017(2) .012(2) C46 .030(2) .059(3) .068(3) .006(2) .0024(19) .015(2) C47 .0312(19) .049(3) .048(2) .0027(17) -.0008(16) .0046(19) C48 .036(2) .036(2) .0333(18) -.0037(16) -.0053(15) -.0013(16) C49 .034(2) .041(2) .044(2) -.0015(17) -.0014(16) .0006(18) C50 .046(2) .038(2) .059(3) .0038(19) -.004(2) .001(2) C51 .062(3) .035(2) .055(3) .000(2) -.003(2) .005(2) C52 .045(2) .045(3) .062(3) -.008(2) .010(2) .004(2) C53 .036(2) .040(2) .052(2) -.0010(18) .0024(17) .0009(19) C280 .124(6) .042(3) .097(5) .014(3) .027(4) .012(3) B35 .0294(19) .033(2) .043(2) -.0014(18) -.0004(16) -.001(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 S21 . . 2.3230(11) yes Pt1 N2 . . 1.946(3) yes Pt1 N5 . . 2.020(4) yes Pt1 N16 . . 2.027(3) yes Cl12 C11 . . 1.718(4) no S21 P22 . . 2.0346(16) yes P22 O23 . . 1.473(3) yes P22 O24 . . 1.569(3) yes P22 O27 . . 1.571(3) yes O24 C25 . . 1.471(6) yes O27 C28 . . 1.447(6) yes N2 C3 . . 1.351(5) no N2 C14 . . 1.350(5) no N5 C4 . . 1.367(6) no N5 C6 . . 1.346(6) no N16 C15 . . 1.369(5) no N16 C17 . . 1.334(5) no C3 C4 . . 1.477(6) no C3 C10 . . 1.383(6) no C4 C9 . . 1.371(6) no C6 C7 . . 1.394(7) no C6 H61 . . .99 no C7 C8 . . 1.369(8) no C7 H71 . . 1.00 no C8 C9 . . 1.397(7) no C8 H81 . . 1.00 no C9 H91 . . 1.00 no C10 C11 . . 1.393(6) no C10 H101 . . 1.00 no C11 C13 . . 1.380(6) no C13 C14 . . 1.381(6) no C13 H131 . . 1.00 no C14 C15 . . 1.489(6) no C15 C20 . . 1.374(6) no C17 C18 . . 1.381(7) no C17 H171 . . 1.02 no C18 C19 . . 1.376(7) no C18 H181 . . 1.02 no C19 C20 . . 1.391(6) no C19 H191 . . .99 no C20 H201 . . 1.00 no C25 C26 . . 1.479(8) yes C25 H251 . . 1.00 no C25 H252 . . 1.00 no C26 H261 . . .99 no C26 H262 . . 1.00 no C26 H263 . . 1.00 no C28 C280 . . 1.415(9) yes C28 H281 . . 1.02 no C28 H282 . . .99 no C29 C30 . . 1.396(6) no C29 C34 . . 1.396(6) no C29 B35 . . 1.646(6) no C30 C31 . . 1.387(6) no C30 H301 . . 1.00 no C31 C32 . . 1.379(7) no C31 H311 . . .99 no C32 C33 . . 1.358(7) no C32 H321 . . 1.01 no C33 C34 . . 1.397(6) no C33 H331 . . 1.01 no C34 H341 . . 1.00 no C36 C37 . . 1.390(6) no C36 C41 . . 1.394(7) no C36 B35 . . 1.654(6) no C37 C38 . . 1.381(6) no C37 H371 . . 1.00 no C38 C39 . . 1.369(8) no C38 H381 . . 1.00 no C39 C40 . . 1.376(8) no C39 H391 . . 1.00 no C40 C41 . . 1.384(7) no C40 H401 . . .99 no C41 H411 . . 1.00 no C42 C43 . . 1.403(6) no C42 C47 . . 1.420(6) no C42 B35 . . 1.646(6) no C43 C44 . . 1.396(6) no C43 H431 . . 1.00 no C44 C45 . . 1.383(8) no C44 H441 . . 1.00 no C45 C46 . . 1.382(8) no C45 H451 . . 1.00 no C46 C47 . . 1.388(6) no C46 H461 . . 1.00 no C47 H471 . . 1.00 no C48 C49 . . 1.401(6) no C48 C53 . . 1.413(6) no C48 B35 . . 1.643(6) no C49 C50 . . 1.386(6) no C49 H491 . . 1.00 no C50 C51 . . 1.377(7) no C50 H501 . . 1.01 no C51 C52 . . 1.370(7) no C51 H511 . . 1.01 no C52 C53 . . 1.394(6) no C52 H521 . . 1.01 no C53 H531 . . 1.00 no C280 H2801 . . 1.01 no C280 H2802 . . 1.02 no C280 H2803 . . 1.00 no