data_2012504 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m111 _journal_page_last m115 _publ_section_title ; Platinum complexes of oxopurines: cis-bis(theophyllinato-N^7^)bis(triphenylphosphine)platinum(II) and cis-chloro(theobrominato-N^1^)bis(triphenylphosphine)platinum(II) ethanol hemisolvate ; loop_ _publ_author_name 'Dubler, Erich' 'Schmalle, Helmut W.' "Arod, Fr\`ed\`eric" 'Schneider, Alain' _chemical_formula_moiety 'C50 H44 N8 O4 P2 Pt' _chemical_formula_sum 'C50 H44 N8 O4 P2 Pt' _chemical_formula_iupac '[Pt (C7 H7 N4 O2)2 (C18 H15 P)2]' _chemical_formula_weight 1077.96 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' 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 9.7839(5) _cell_length_b 20.7991(10) _cell_length_c 22.0788(12) _cell_angle_alpha 90 _cell_angle_beta 99.172(6) _cell_angle_gamma 90 _cell_volume 4435.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 183(2) _exptl_crystal_density_diffrn 1.614 _diffrn_ambient_temperature 183(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 Pt .492780(15) .104579(7) .766770(7) .00969(4) Uani d . 1 . . Pt P1 .47785(10) .01295(5) .70948(5) .01226(19) Uani d . 1 . . P P2 .51296(10) .05731(5) .86037(5) .01129(19) Uani d . 1 . . P N11 .0980(4) .1898(2) .62549(19) .0309(10) Uani d . 1 . . N C11 -.0460(6) .1860(4) .6374(3) .0522(19) Uani d . 1 . . C H11A -.0853 .2294 .6370 .078 Uiso calc R 1 . . H H11B -.0472 .1663 .6776 .078 Uiso calc R 1 . . H H11C -.1012 .1599 .6056 .078 Uiso calc R 1 . . H C21 .1151(5) .2116(3) .5671(2) .0285(11) Uani d . 1 . . C O21 .0151(4) .2281(2) .52972(18) .0455(11) Uani d . 1 . . O N31 .2479(4) .2149(2) .55393(18) .0252(9) Uani d . 1 . . N C31 .2669(6) .2317(3) .4915(2) .0373(13) Uani d . 1 . . C H31A .1994 .2082 .4621 .056 Uiso calc R 1 . . H H31B .3608 .2201 .4854 .056 Uiso calc R 1 . . H H31C .2531 .2780 .4852 .056 Uiso calc R 1 . . H C41 .3580(5) .1959(2) .5981(2) .0195(9) Uani d . 1 . . C C51 .3365(5) .1725(2) .6542(2) .0183(9) Uani d . 1 . . C C61 .2039(5) .1672(3) .6716(2) .0249(10) Uani d . 1 . . C O61 .1749(4) .1462(2) .72023(17) .0416(11) Uani d . 1 . . O N71 .4672(4) .15560(16) .68528(15) .0134(7) Uani d . 1 . . N C81 .5517(5) .1711(2) .6469(2) .0234(10) Uani d . 1 . . C H81 .6489 .1648 .6568 .028 Uiso calc R 1 . . H N91 .4935(4) .1961(2) .59291(18) .0256(9) Uani d . 1 . . N N12 .8715(4) .2562(2) .8392(2) .0266(9) Uani d . 1 . . N C12 1.0126(6) .2507(3) .8234(3) .0450(16) Uani d . 1 . . C H12A 1.0390 .2917 .8066 .068 Uiso calc R 1 . . H H12B 1.0138 .2168 .7927 .068 Uiso calc R 1 . . H H12C 1.0783 .2401 .8603 .068 Uiso calc R 1 . . H C22 .8507(5) .3065(3) .8789(2) .0273(10) Uani d . 1 . . C O22 .9457(4) .34290(19) .89915(18) .0374(9) Uani d . 1 . . O N32 .7205(4) .3135(2) .89389(18) .0237(8) Uani d . 1 . . N C32 .6996(6) .3591(3) .9419(3) .0337(12) Uani d . 1 . . C H32A .7779 .3566 .9755 .051 Uiso calc R 1 . . H H32B .6139 .3485 .9573 .051 Uiso calc R 1 . . H H32C .6930 .4027 .9249 .051 Uiso calc R 1 . . H C42 .6158(5) .2724(2) .8673(2) .0187(9) Uani d . 1 . . C C52 .6401(4) .2229(2) .82945(19) .0173(8) Uani d . 1 . . C C62 .7725(5) .2106(2) .8130(2) .0231(10) Uani d . 1 . . C O62 .8042(4) .16728(19) .77986(18) .0331(9) Uani d . 1 . . O N72 .5137(4) .19255(17) .81127(16) .0153(7) Uani d . 1 . . N C82 .4243(5) .2256(2) .8383(2) .0198(9) Uani d . 1 . . C H82 .3287 .2149 .8336 .024 Uiso calc R 1 . . H N92 .4805(4) .27633(19) .87368(19) .0237(8) Uani d . 1 . . N C1A .3700(4) .0232(2) .63382(19) .0160(9) Uani d . 1 . . C C2A .2257(5) .0219(3) .6275(2) .0265(11) Uani d . 1 . . C H2A .1825 .0124 .6621 .032 Uiso calc R 1 . . H C3A .1442(5) .0346(3) .5709(3) .0365(13) Uani d . 1 . . C H3A .0462 .0334 .5670 .044 Uiso calc R 1 . . H C4A .2057(6) .0487(3) .5206(2) .0333(12) Uani d . 1 . . C H4A .1502 .0580 .4823 .040 Uiso calc R 1 . . H C5A .3482(6) .0494(3) .5260(2) .0298(11) Uani d . 1 . . C H5A .3905 .0583 .4911 .036 Uiso calc R 1 . . H C6A .4311(5) .0371(2) .5829(2) .0207(9) Uani d . 1 . . C H6A .5291 .0383 .5864 .025 Uiso calc R 1 . . H C7A .6449(4) -.0098(2) .69008(18) .0129(7) Uiso d . 1 . . C C8A .6585(5) -.0664(2) .65598(19) .0190(9) Uani d . 1 . . C H8A .5799 -.0923 .6419 .023 Uiso calc R 1 . . H C9A .7885(5) -.0835(2) .6434(2) .0240(10) Uani d . 1 . . C H9A .7989 -.1217 .6211 .029 Uiso calc R 1 . . H C10A .9032(5) -.0453(3) .6632(2) .0277(11) Uani d . 1 . . C H10A .9919 -.0583 .6554 .033 Uiso calc R 1 . . H C11A .8890(5) .0115(3) .6941(2) .0284(11) Uani d . 1 . . C H11D .9670 .0386 .7059 .034 Uiso calc R 1 . . H C12A .7600(4) .0290(2) .7077(2) .0184(9) Uani d . 1 . . C H12D .7505 .0678 .7293 .022 Uiso calc R 1 . . H C13A .4073(4) -.0580(2) .74225(19) .0162(8) Uani d . 1 . . C C14A .4776(5) -.1166(2) .7518(2) .0244(10) Uani d . 1 . . C H14A .5663 -.1212 .7399 .029 Uiso calc R 1 . . H C15A .4189(6) -.1681(3) .7785(2) .0343(12) Uani d . 1 . . C H15A .4678 -.2077 .7847 .041 Uiso calc R 1 . . H C16A .2902(7) -.1624(3) .7961(3) .0393(14) Uani d . 1 . . C H16A .2499 -.1981 .8135 .047 Uiso calc R 1 . . H C17A .2208(6) -.1052(3) .7886(3) .0388(13) Uani d . 1 . . C H17A .1329 -.1012 .8013 .047 Uiso calc R 1 . . H C18A .2784(5) -.0522(3) .7620(2) .0241(10) Uani d . 1 . . C H18A .2300 -.0125 .7575 .029 Uiso calc R 1 . . H C1B .6088(4) .1070(2) .92163(16) .0136(7) Uani d . 1 . . C C2B .5419(5) .1395(2) .9634(2) .0257(10) Uani d . 1 . . C H2B .4448 .1350 .9617 .031 Uiso calc R 1 . . H C3B .6172(6) .1789(3) 1.0078(3) .0399(14) Uani d . 1 . . C H3B .5710 .2008 1.0364 .048 Uiso calc R 1 . . H C4B .7569(6) .1863(3) 1.0106(2) .0330(12) Uani d . 1 . . C H4B .8073 .2130 1.0412 .040 Uiso calc R 1 . . H C5B .8249(5) .1551(3) .9690(2) .0303(11) Uani d . 1 . . C H5B .9219 .1604 .9708 .036 Uiso calc R 1 . . H C6B .7513(4) .1159(2) .9248(2) .0245(11) Uani d . 1 . . C H6B .7984 .0948 .8960 .029 Uiso calc R 1 . . H C7B .3443(4) .0464(2) .88520(19) .0155(8) Uani d . 1 . . C C8B .3306(5) .0168(3) .9403(2) .0231(10) Uani d . 1 . . C H8B .4096 -.0014 .9649 .028 Uiso calc R 1 . . H C9B .2028(5) .0135(3) .9596(2) .0328(12) Uani d . 1 . . C H9B .1939 -.0067 .9973 .039 Uiso calc R 1 . . H C10B .0881(5) .0401(3) .9232(3) .0384(14) Uani d . 1 . . C H10B .0000 .0371 .9359 .046 Uiso calc R 1 . . H C11B .0998(5) .0710(3) .8686(2) .0313(12) Uani d . 1 . . C H11E .0208 .0899 .8446 .038 Uiso calc R 1 . . H C12B .2283(4) .0741(2) .8496(2) .0193(9) Uani d . 1 . . C H12E .2373 .0951 .8122 .023 Uiso calc R 1 . . H C13B .6096(4) -.0186(2) .86916(19) .0153(8) Uani d . 1 . . C C14B .7365(5) -.0184(3) .8480(2) .0267(10) Uani d . 1 . . C H14B .7652 .0190 .8288 .032 Uiso calc R 1 . . H C15B .8216(6) -.0726(3) .8549(3) .0418(15) Uani d . 1 . . C H15B .9084 -.0722 .8408 .050 Uiso calc R 1 . . H C16B .7781(7) -.1268(3) .8825(3) .0463(16) Uani d . 1 . . C H16B .8362 -.1636 .8882 .056 Uiso calc R 1 . . H C17B .6516(7) -.1278(3) .9019(3) .0378(13) Uani d . 1 . . C H17B .6216 -.1657 .9198 .045 Uiso calc R 1 . . H C18B .5667(5) -.0737(2) .8954(2) .0247(10) Uani d . 1 . . C H18B .4794 -.0748 .9091 .030 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 Pt .00817(6) .01008(6) .01113(6) .00007(7) .00244(4) .00021(7) P1 .0104(4) .0142(5) .0129(5) -.0010(4) .0042(4) -.0010(4) P2 .0088(4) .0129(5) .0122(5) -.0007(4) .0019(3) -.0017(4) N11 .025(2) .044(3) .024(2) .015(2) .0041(16) .012(2) C11 .024(3) .089(5) .044(3) .025(3) .008(2) .025(4) C21 .033(3) .028(3) .023(2) .016(2) -.001(2) .001(2) O21 .040(2) .062(3) .031(2) .025(2) -.0045(17) .012(2) N31 .033(2) .024(2) .0163(18) .0077(18) -.0009(16) .0046(16) C31 .053(4) .039(3) .019(2) .003(3) .003(2) .007(2) C41 .026(2) .018(2) .014(2) .0003(18) .0037(17) .0036(17) C51 .024(2) .015(2) .017(2) .0052(17) .0057(17) .0028(16) C61 .023(2) .030(3) .021(2) .012(2) .0031(18) .006(2) O61 .0265(19) .070(3) .031(2) .0166(19) .0130(16) .026(2) N71 .0211(17) .0099(16) .0082(15) .0045(13) -.0008(13) .0021(13) C81 .022(2) .018(2) .029(2) .0001(18) .0006(18) .0034(19) N91 .029(2) .028(2) .0204(19) -.0045(18) .0069(16) .0083(17) N12 .0219(19) .027(2) .032(2) -.0094(17) .0068(17) -.0060(18) C12 .024(3) .056(4) .058(4) -.013(3) .015(3) -.012(3) C22 .031(3) .024(3) .026(2) -.010(2) .000(2) .002(2) O22 .038(2) .033(2) .040(2) -.0209(17) .0006(17) -.0058(18) N32 .029(2) .0166(19) .024(2) -.0063(17) .0019(16) -.0050(16) C32 .042(3) .024(3) .034(3) -.001(2) .000(2) -.010(2) C42 .027(2) .011(2) .018(2) -.0039(17) .0030(18) -.0008(17) C52 .020(2) .017(2) .0154(19) -.0016(17) .0058(16) .0003(16) C62 .019(2) .024(2) .027(2) -.0083(18) .0039(18) -.0025(19) O62 .0235(18) .032(2) .046(2) -.0051(15) .0129(16) -.0201(18) N72 .0176(17) .0095(16) .0176(17) -.0056(13) -.0007(13) -.0087(13) C82 .023(2) .016(2) .021(2) -.0021(17) .0047(17) -.0104(17) N92 .027(2) .0148(19) .030(2) -.0005(16) .0061(17) -.0073(16) C1A .017(2) .018(2) .012(2) -.0020(17) -.0012(16) -.0068(16) C2A .018(2) .040(3) .021(2) -.005(2) .0007(17) .002(2) C3A .022(2) .050(4) .034(3) -.004(2) -.007(2) .009(3) C4A .038(3) .037(3) .021(2) -.004(2) -.009(2) .002(2) C5A .041(3) .034(3) .014(2) .002(2) .006(2) .004(2) C6A .022(2) .026(2) .016(2) .0007(18) .0067(17) -.0033(18) C8A .021(2) .023(2) .0141(19) .0009(17) .0058(16) -.0099(17) C9A .027(2) .023(2) .024(2) .0072(19) .0106(19) -.0064(18) C10A .016(2) .032(3) .037(3) .0068(19) .0107(19) -.003(2) C11A .014(2) .033(3) .040(3) -.0039(19) .0080(19) -.002(2) C12A .021(2) .012(2) .024(2) .0018(16) .0095(17) -.0055(17) C13A .022(2) .0118(19) .016(2) -.0090(16) .0062(16) -.0054(15) C14A .032(2) .018(2) .024(2) -.0017(18) .0065(19) .0003(16) C15A .060(4) .016(2) .028(3) -.009(2) .009(2) -.003(2) C16A .060(4) .024(3) .038(3) -.021(3) .020(3) -.002(2) C17A .035(3) .044(3) .042(3) -.021(3) .018(2) .000(3) C18A .024(2) .028(3) .023(2) -.0040(19) .0089(18) .001(2) C1B .0151(16) .0154(18) .0104(15) -.0007(18) .0021(13) .0005(18) C2B .024(2) .030(3) .025(2) -.006(2) .0084(19) -.015(2) C3B .042(3) .045(4) .035(3) -.012(3) .013(2) -.024(3) C4B .039(3) .033(3) .025(3) -.014(2) -.001(2) -.010(2) C5B .020(2) .039(3) .030(3) -.011(2) -.0023(19) -.002(2) C6B .0144(19) .034(3) .025(2) -.0034(18) .0020(16) -.006(2) C7B .0129(18) .020(2) .0145(19) -.0056(16) .0042(14) .0032(16) C8B .016(2) .034(3) .020(2) -.0011(19) .0019(16) .0067(19) C9B .023(2) .052(4) .025(2) -.004(2) .0091(19) .017(2) C10B .016(2) .063(4) .039(3) -.001(2) .014(2) .018(3) C11B .013(2) .050(3) .032(3) .004(2) .0058(19) .012(2) C12B .0143(19) .025(2) .020(2) .0000(17) .0053(16) .0061(18) C13B .0185(19) .0122(19) .0145(19) .0027(16) .0001(15) .0011(15) C14B .026(2) .023(2) .032(3) .005(2) .007(2) .000(2) C15B .036(3) .036(3) .057(4) .016(3) .017(3) .003(3) C16B .052(4) .027(3) .062(4) .025(3) .015(3) .011(3) C17B .054(4) .019(2) .041(3) .010(2) .009(3) .009(2) C18B .030(2) .020(2) .024(2) .0018(19) .006(2) .0020(19) 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 Pt N71 . 2.069(3) yes Pt N72 . 2.071(3) yes Pt P2 . 2.2685(11) yes Pt P1 . 2.2792(11) yes P1 C7A . 1.817(4) no P1 C13A . 1.827(4) no P1 C1A . 1.841(4) no P2 C13B . 1.834(4) no P2 C7B . 1.834(4) no P2 C1B . 1.836(4) no N11 C21 . 1.401(6) yes N11 C61 . 1.412(6) yes N11 C11 . 1.476(7) yes C11 H11A . .9800 no C11 H11B . .9800 no C11 H11C . .9800 no C21 O21 . 1.225(6) yes C21 N31 . 1.377(7) yes N31 C41 . 1.391(6) yes N31 C31 . 1.462(6) yes C31 H31A . .9800 no C31 H31B . .9800 no C31 H31C . .9800 no C41 N91 . 1.349(6) yes C41 C51 . 1.378(6) yes C51 N71 . 1.395(5) yes C51 C61 . 1.415(6) yes C61 O61 . 1.233(6) yes N71 C81 . 1.315(6) yes C81 N91 . 1.341(6) yes C81 H81 . .9500 no N12 C22 . 1.402(7) yes N12 C62 . 1.412(6) yes N12 C12 . 1.482(6) yes C12 H12A . .9800 no C12 H12B . .9800 no C12 H12C . .9800 no C22 O22 . 1.226(6) yes C22 N32 . 1.374(6) yes N32 C42 . 1.390(6) yes N32 C32 . 1.460(6) yes C32 H32A . .9800 no C32 H32B . .9800 no C32 H32C . .9800 no C42 N92 . 1.356(6) yes C42 C52 . 1.370(6) yes C52 N72 . 1.390(5) yes C52 C62 . 1.423(6) yes C62 O62 . 1.231(6) yes N72 C82 . 1.326(5) yes C82 N92 . 1.375(6) yes C82 H82 . .9500 no C1A C6A . 1.386(6) no C1A C2A . 1.397(6) no C2A C3A . 1.396(7) no C2A H2A . .9500 no C3A C4A . 1.376(8) no C3A H3A . .9500 no C4A C5A . 1.380(8) no C4A H4A . .9500 no C5A C6A . 1.405(6) no C5A H5A . .9500 no C6A H6A . .9500 no C7A C12A . 1.390(6) no C7A C8A . 1.414(6) no C8A C9A . 1.391(6) no C8A H8A . .9500 no C9A C10A . 1.387(7) no C9A H9A . .9500 no C10A C11A . 1.383(7) no C10A H10A . .9500 no C11A C12A . 1.392(6) no C11A H11D . .9500 no C12A H12D . .9500 no C13A C14A . 1.399(6) no C13A C18A . 1.404(6) no C14A C15A . 1.391(7) no C14A H14A . .9500 no C15A C16A . 1.382(8) no C15A H15A . .9500 no C16A C17A . 1.366(9) no C16A H16A . .9500 no C17A C18A . 1.408(7) no C17A H17A . .9500 no C18A H18A . .9500 no C1B C2B . 1.388(6) no C1B C6B . 1.397(6) no C2B C3B . 1.396(7) no C2B H2B . .9500 no C3B C4B . 1.367(8) no C3B H3B . .9500 no C4B C5B . 1.378(8) no C4B H4B . .9500 no C5B C6B . 1.383(7) no C5B H5B . .9500 no C6B H6B . .9500 no C7B C8B . 1.388(6) no C7B C12B . 1.398(6) no C8B C9B . 1.385(6) no C8B H8B . .9500 no C9B C10B . 1.386(7) no C9B H9B . .9500 no C10B C11B . 1.386(7) no C10B H10B . .9500 no C11B C12B . 1.389(6) no C11B H11E . .9500 no C12B H12E . .9500 no C13B C18B . 1.381(6) no C13B C14B . 1.394(6) no C14B C15B . 1.396(7) no C14B H14B . .9500 no C15B C16B . 1.381(9) no C15B H15B . .9500 no C16B C17B . 1.373(9) no C16B H16B . .9500 no C17B C18B . 1.391(7) no C17B H17B . .9500 no C18B H18B . .9500 no