data_2010652 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 171 _journal_page_last 173 _publ_section_title ; Linkage isomerism of organoplatinum(II) compounds coordinated by two 1,3-dimethylbarbiturate anions ; loop_ _publ_author_name 'Noguchi, Kishie' 'Tamura, Takashi' 'Yuge, Hidetaka' 'Miyamoto, Takeshi Ken' _chemical_formula_moiety 'C14 H22 N6 O6 Pt, 2H2 O' _chemical_formula_sum 'C14 H26 N6 O8 Pt' _chemical_formula_iupac '[Pt (C2 H8 N2 )(C6 H7 N2 O3 )2 ], 2H2 O' _chemical_formula_weight 601.50 _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 12.840(2) _cell_length_b 10.7834(9) _cell_length_c 14.727(2) _cell_angle_alpha 90.00 _cell_angle_beta 107.051(9) _cell_angle_gamma 90.00 _cell_volume 1949.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 2.049 _exptl_crystal_density_meas 2.04 _diffrn_ambient_temperature 296(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 .729256(11) .195623(13) .579509(9) .02254(5) Uani d . 1 C . Pt O12 1.0368(3) .1008(3) .4434(3) .0523(9) Uani d . 1 . . O O14 .9398(3) .4185(4) .6000(3) .0533(9) Uani d . 1 . . O O16 .6889(3) .2418(4) .3382(2) .0459(8) Uani d . 1 . . O O22 .3835(3) .2825(4) .6845(3) .0525(10) Uani d . 1 . . O O24 .6224(3) .4887(3) .5682(2) .0398(7) Uani d . 1 . . O O26 .4661(3) .1183(3) .4317(2) .0418(8) Uani d . 1 . . O O1 1.0471(4) .3422(4) .3168(4) .0695(13) Uani d D 1 . . O H11 1.108(3) .310(6) .327(5) .083 Uiso d D 1 . . H H12 1.063(6) .412(4) .340(5) .083 Uiso d D 1 . . H O2 .2689(4) .1927(4) .8260(4) .0746(14) Uani d D 1 . . O H21 .305(6) .240(6) .804(5) .089 Uiso d D 1 . . H H22 .307(5) .134(5) .855(4) .089 Uiso d D 1 . . H N1 .6697(3) .0893(3) .6718(2) .0293(7) Uani d . 1 . . N H1 .6359 .1388 .7035 .035 Uiso calc R 1 A 1 H H2 .6208 .0341 .6383 .035 Uiso calc R 1 A 1 H N2 .8719(3) .0964(3) .6454(2) .0318(7) Uani d . 1 . . N H7 .9053 .0743 .6020 .038 Uiso calc R 1 B 1 H H8 .9179 .1442 .6894 .038 Uiso calc R 1 B 1 H N11 .8601(3) .1640(3) .3930(3) .0360(9) Uani d . 1 . . N N13 .9870(3) .2583(4) .5237(3) .0367(8) Uani d . 1 . . N N21 .4327(3) .1915(3) .5646(3) .0319(7) Uani d . 1 . . N N23 .5151(3) .3778(3) .6361(2) .0314(8) Uani d . 1 . . N C1 .7621(5) .0219(6) .7413(5) .0343(13) Uani d P .840(12) C 1 C H3 .7969 .0760 .7941 .041 Uiso calc PR .840(12) C 1 H H4 .7344 -.0503 .7661 .041 Uiso calc PR .840(12) C 1 H C2 .8427(4) -.0173(5) .6915(4) .0335(14) Uani d P .840(12) C 1 C H5 .8111 -.0797 .6440 .040 Uiso calc PR .840(12) C 1 H H6 .9071 -.0519 .7365 .040 Uiso calc PR .840(12) C 1 H C10 .747(3) -.011(3) .708(2) .028(7) Uiso d P .160(12) C 2 C H30 .7432 -.0728 .6596 .033 Uiso calc PR .160(12) C 2 H H40 .7325 -.0507 .7623 .033 Uiso calc PR .160(12) C 2 H C20 .859(2) .050(2) .7380(17) .025(6) Uiso d P .160(12) C 2 C H50 .8613 .1179 .7817 .030 Uiso calc PR .160(12) C 2 H H60 .9154 -.0095 .7676 .030 Uiso calc PR .160(12) C 2 H C11 .8411(5) .0824(6) .3094(4) .0589(15) Uani d . 1 . . C H111 .8963 .0194 .3216 .071 Uiso calc R 1 . . H H112 .8437 .1305 .2553 .071 Uiso calc R 1 . . H H113 .7708 .0441 .2969 .071 Uiso calc R 1 . . H C12 .9655(4) .1692(4) .4527(3) .0350(10) Uani d . 1 . . C C13 1.1026(4) .2786(6) .5757(4) .0636(18) Uani d . 1 . . C H131 1.1458 .2710 .5326 .076 Uiso calc R 1 . . H H132 1.1258 .2179 .6252 .076 Uiso calc R 1 . . H H133 1.1116 .3602 .6030 .076 Uiso calc R 1 . . H C14 .9096(4) .3347(4) .5420(3) .0322(9) Uani d . 1 C . C C15 .7955(3) .3076(4) .4924(3) .0277(8) Uani d . 1 . . C H15 .7551 .3859 .4800 .033 Uiso calc R 1 C . H C16 .7753(4) .2393(4) .4025(3) .0322(9) Uani d . 1 C . C C21 .3463(4) .0982(5) .5553(4) .0440(11) Uani d . 1 . . C H211 .3435 .0447 .5026 .053 Uiso calc R 1 . . H H212 .2774 .1393 .5449 .053 Uiso calc R 1 . . H H213 .3617 .0499 .6125 .053 Uiso calc R 1 . . H C22 .4406(4) .2843(4) .6320(3) .0352(10) Uani d . 1 . . C C23 .5185(4) .4761(5) .7054(4) .0481(13) Uani d . 1 . . C H231 .5672 .5404 .6982 .058 Uiso calc R 1 . . H H232 .5437 .4424 .7684 .058 Uiso calc R 1 . . H H233 .4468 .5099 .6950 .058 Uiso calc R 1 . . H C24 .5752(3) .3907(4) .5714(3) .0283(8) Uani d . 1 C . C C25 .5786(3) .2826(4) .5119(3) .0271(8) Uani d . 1 . . C H25 .5805 .3122 .4495 .032 Uiso calc R 1 C . H C26 .4900(3) .1931(4) .4978(3) .0285(8) Uani d . 1 C . C 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 .02121(8) .02483(8) .02221(7) .00130(6) .00738(5) -.00083(6) O12 .052(2) .044(2) .070(2) .0140(18) .0320(19) .0010(18) O14 .045(2) .056(2) .061(2) -.0119(18) .0181(17) -.0272(19) O16 .0354(18) .069(2) .0298(16) -.0067(17) .0049(14) .0065(16) O22 .053(2) .062(3) .056(2) -.0054(19) .0377(19) -.0109(18) O24 .0382(18) .0294(16) .0532(19) -.0027(14) .0157(15) -.0042(14) O26 .0394(19) .049(2) .0376(17) -.0076(15) .0116(14) -.0142(15) O1 .067(3) .051(3) .077(3) .000(2) .000(3) -.004(2) O2 .064(3) .046(3) .116(4) .013(2) .029(3) .023(3) N1 .0240(16) .0343(19) .0300(16) -.0009(15) .0085(13) .0024(15) N2 .0255(17) .035(2) .0362(18) .0052(15) .0116(14) .0057(16) N11 .043(2) .036(2) .0340(19) -.0038(17) .0193(17) -.0070(15) N13 .0283(19) .045(2) .037(2) .0011(17) .0095(15) -.0037(17) N21 .0277(18) .0333(19) .0360(18) -.0020(15) .0114(14) -.0048(16) N23 .0297(18) .0338(19) .0315(18) .0051(15) .0105(14) -.0043(15) C1 .036(3) .036(3) .030(3) .003(2) .008(2) .007(3) C2 .035(3) .031(3) .035(3) .006(2) .011(2) .007(2) C11 .067(4) .061(4) .055(3) -.010(3) .027(3) -.025(3) C12 .037(2) .035(2) .039(2) .0028(18) .021(2) .0049(18) C13 .031(3) .094(5) .062(4) -.001(3) .009(2) -.025(3) C14 .032(2) .031(2) .037(2) -.0012(17) .0154(18) -.0056(17) C15 .027(2) .029(2) .0291(19) -.0002(17) .0120(15) .0025(16) C16 .032(2) .037(2) .031(2) -.0034(18) .0136(18) .0047(17) C21 .029(2) .054(3) .052(3) -.007(2) .017(2) -.004(2) C22 .029(2) .040(3) .036(2) .0041(18) .0096(18) -.0018(19) C23 .057(3) .044(3) .048(3) .000(2) .023(2) -.017(2) C24 .0227(19) .031(2) .031(2) .0052(16) .0073(15) -.0002(16) C25 .0231(19) .033(2) .0256(18) .0065(16) .0081(15) .0023(15) C26 .0201(18) .036(2) .0272(17) .0033(17) .0035(14) .0010(17) 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 N1 . 2.087(3) yes Pt N2 . 2.098(3) yes Pt C15 . 2.114(4) yes Pt C25 . 2.117(4) yes C1 C2 . 1.495(8) no C10 C20 . 1.52(4) no N1 C10 . 1.46(3) no N1 C1 . 1.507(6) no N2 C2 . 1.501(6) no N2 C20 . 1.51(2) no N11 C11 . 1.475(6) no N11 C12 . 1.382(6) no N11 C16 . 1.397(6) no N13 C12 . 1.387(6) no N13 C13 . 1.474(6) no N13 C14 . 1.377(6) no C14 C15 . 1.462(6) yes C15 C16 . 1.470(6) yes O12 C12 . 1.214(5) yes O14 C14 . 1.225(5) yes O16 C16 . 1.230(5) yes N21 C21 . 1.474(6) no N21 C22 . 1.393(6) no N21 C26 . 1.390(5) no N23 C22 . 1.379(6) no N23 C23 . 1.463(5) no N23 C24 . 1.396(5) no C24 C25 . 1.467(6) yes C25 C26 . 1.460(6) yes O22 C22 . 1.212(5) yes O24 C24 . 1.226(5) yes O26 C26 . 1.232(5) yes O1 H11 . .83(3) no O1 H12 . .83(3) no O2 H21 . .82(3) no O2 H22 . .84(3) no N1 H1 . .90 no N1 H2 . .90 no N2 H7 . .90 no N2 H8 . .90 no C1 H3 . .97 no C1 H4 . .97 no C2 H5 . .97 no C2 H6 . .97 no C10 H30 . .97 no C10 H40 . .97 no C20 H50 . .97 no C20 H60 . .97 no C11 H111 . .96 no C11 H112 . .96 no C11 H113 . .96 no C13 H131 . .96 no C13 H132 . .96 no C13 H133 . .96 no C15 H15 . .98 no C21 H211 . .96 no C21 H212 . .96 no C21 H213 . .96 no C23 H231 . .96 no C23 H232 . .96 no C23 H233 . .96 no C25 H25 . .98 no