#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010651.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_2010651 _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' _chemical_formula_sum 'C14 H22 N6 O6 Pt' _chemical_formula_iupac '[Pt (C2 H8 N2 )(C6 H7 N2 O3 )2 ]' _chemical_formula_weight 565.47 _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 9.505(2) _cell_length_b 11.2518(9) _cell_length_c 9.464(2) _cell_angle_alpha 103.100(10) _cell_angle_beta 110.520(10) _cell_angle_gamma 87.930(10) _cell_volume 922.2(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 2.036 _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 .536793(17) .341507(13) .292565(16) .02565(5) Uani d . 1 . . Pt O12 1.0320(5) .1670(4) .4841(5) .0697(12) Uani d . 1 . . O O14 .7685(5) .3327(4) .0803(4) .0586(10) Uani d . 1 . . O O16 .8300(4) .5307(3) .5862(4) .0485(8) Uani d . 1 . . O O22 .6747(4) -.0157(3) .7665(4) .0509(9) Uani d . 1 . . O O24 .6351(3) .2269(3) .4347(3) .0354(6) Uani d . 1 . . O O26 .4055(4) .3242(3) .8130(3) .0399(7) Uani d . 1 . . O N1 .3161(4) .2813(3) .2493(4) .0311(7) Uani d . 1 . . N H1 .3109 .1997 .2365 .037 Uiso calc R 1 . . H H2 .2876 .3157 .3300 .037 Uiso calc R 1 . . H N2 .4338(4) .4354(3) .1295(4) .0329(7) Uani d . 1 . . N H7 .4761 .5115 .1589 .039 Uiso calc R 1 . . H H8 .4449 .3984 .0394 .039 Uiso calc R 1 . . H N11 .9318(4) .3495(4) .5363(4) .0387(8) Uani d . 1 . . N N13 .8904(5) .2415(4) .2790(5) .0447(9) Uani d . 1 . . N N21 .5280(5) .1487(3) .7792(4) .0366(8) Uani d . 1 . . N N23 .6525(4) .1078(3) .6006(4) .0318(7) Uani d . 1 . . N C1 .2156(5) .3166(4) .1069(5) .0406(10) Uani d . 1 . . C H3 .1129 .3194 .1052 .049 Uiso calc R 1 . . H H4 .2180 .2574 .0157 .049 Uiso calc R 1 . . H C2 .2708(5) .4413(4) .1078(5) .0383(9) Uani d . 1 . . C H5 .2152 .4635 .0106 .046 Uiso calc R 1 . . H H6 .2563 .5023 .1915 .046 Uiso calc R 1 . . H C11 1.0067(6) .3541(6) .7020(6) .0568(14) Uani d . 1 . . C H111 1.0679 .2848 .7148 .068 Uiso calc R 1 . . H H112 .9323 .3526 .7490 .068 Uiso calc R 1 . . H H113 1.0689 .4279 .7508 .068 Uiso calc R 1 . . H C12 .9547(5) .2470(4) .4346(6) .0445(11) Uani d . 1 . . C C13 .9206(7) .1357(5) .1731(8) .0677(17) Uani d . 1 . . C H131 .8697 .1424 .0681 .081 Uiso calc R 1 . . H H132 .8850 .0624 .1880 .081 Uiso calc R 1 . . H H133 1.0269 .1329 .1938 .081 Uiso calc R 1 . . H C14 .8011(5) .3322(4) .2170(5) .0390(10) Uani d . 1 . . C C15 .7476(5) .4199(4) .3248(5) .0319(8) Uani d . 1 . . C H15 .7334 .4984 .2943 .038 Uiso calc R 1 . . H C16 .8374(5) .4397(4) .4896(5) .0342(8) Uani d . 1 . . C C21 .4850(7) .1102(5) .8964(6) .0554(14) Uani d . 1 . . C H211 .4200 .1684 .9295 .067 Uiso calc R 1 . . H H212 .5735 .1055 .9836 .067 Uiso calc R 1 . . H H213 .4332 .0315 .8532 .067 Uiso calc R 1 . . H C22 .6214(5) .0747(4) .7180(5) .0354(9) Uani d . 1 . . C C23 .7497(6) .0287(4) .5340(6) .0473(11) Uani d . 1 . . C H231 .7637 .0603 .4535 .057 Uiso calc R 1 . . H H232 .7038 -.0523 .4914 .057 Uiso calc R 1 . . H H233 .8455 .0262 .6133 .057 Uiso calc R 1 . . H C24 .5974(4) .2120(4) .5465(4) .0288(7) Uani d . 1 . . C C25 .5121(5) .2863(3) .6163(4) .0302(8) Uani d . 1 . . C H25 .4764 .3567 .5823 .036 Uiso calc R 1 . . H C26 .4767(5) .2590(4) .7389(4) .0311(8) Uani d . 1 . . 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 .03179(8) .02414(8) .02707(8) .00483(5) .01500(5) .01076(5) O12 .056(2) .060(3) .095(3) .030(2) .026(2) .028(2) O14 .078(3) .068(3) .0430(19) -.001(2) .0351(19) .0153(18) O16 .054(2) .0437(19) .0465(19) .0031(15) .0232(16) -.0005(15) O22 .077(3) .0315(16) .0486(19) .0145(16) .0204(18) .0221(14) O24 .0383(16) .0381(16) .0429(16) .0141(12) .0219(13) .0247(13) O26 .055(2) .0375(16) .0335(15) .0099(14) .0231(14) .0100(12) N1 .0337(17) .0283(16) .0360(17) .0040(13) .0151(14) .0121(13) N2 .049(2) .0282(16) .0264(15) .0034(14) .0176(15) .0089(13) N11 .0318(18) .045(2) .042(2) .0052(15) .0144(16) .0128(16) N13 .043(2) .041(2) .057(2) .0065(17) .031(2) .0034(18) N21 .058(2) .0277(17) .0317(17) .0061(16) .0211(17) .0146(14) N23 .0377(18) .0248(16) .0370(18) .0072(13) .0150(15) .0132(13) C1 .040(2) .043(2) .036(2) -.0017(19) .0075(18) .0115(18) C2 .040(2) .041(2) .036(2) .0097(18) .0103(18) .0181(18) C11 .042(3) .073(4) .051(3) .002(3) .007(2) .023(3) C12 .029(2) .043(3) .067(3) .0089(18) .022(2) .017(2) C13 .067(4) .048(3) .090(5) .011(3) .045(3) -.006(3) C14 .038(2) .042(2) .043(2) -.0058(18) .0232(19) .0055(19) C15 .036(2) .0283(19) .040(2) .0043(15) .0200(17) .0152(16) C16 .031(2) .035(2) .042(2) .0008(16) .0189(18) .0089(17) C21 .099(5) .041(3) .044(3) .007(3) .042(3) .019(2) C22 .050(3) .0231(18) .0317(19) -.0013(17) .0096(18) .0097(15) C23 .051(3) .041(3) .057(3) .018(2) .024(2) .019(2) C24 .0286(18) .0287(18) .0302(18) .0021(14) .0080(15) .0128(15) C25 .039(2) .0236(17) .0315(19) .0073(15) .0142(16) .0118(15) C26 .036(2) .0277(19) .0292(18) .0008(15) .0103(16) .0086(15) 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 . 2.098(3) yes Pt N2 . 2.015(3) yes Pt C15 . 2.112(4) yes Pt O24 . 2.041(3) yes N1 C1 . 1.483(5) no N2 C2 . 1.491(6) no C1 C2 . 1.513(6) no N11 C11 . 1.467(6) no N11 C12 . 1.389(6) no N11 C16 . 1.376(6) no N13 C12 . 1.370(7) no N13 C13 . 1.463(6) no N13 C14 . 1.402(6) no C14 C15 . 1.464(6) yes C15 C16 . 1.460(6) yes O12 C12 . 1.212(6) yes O14 C14 . 1.222(5) yes O16 C16 . 1.227(5) yes N21 C22 . 1.380(6) no N21 C26 . 1.401(5) no N21 C21 . 1.461(5) no N23 C22 . 1.374(5) no N23 C24 . 1.397(5) no N23 C23 . 1.463(5) no C24 C25 . 1.368(5) yes C25 C26 . 1.413(5) yes O22 C22 . 1.231(5) yes O24 C24 . 1.275(5) yes O26 C26 . 1.245(5) yes 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 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 . .93 no _cod_database_code 2010651