data_2010671 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e40 _journal_page_last e41 _publ_section_title ; An organopalladium(II) compound including enolate oxygen- and sp^3^-carbon-bound 1,3-dimethylbarbiturate ligands: (1,2-diaminoethane)bis(1,3-dimethylbarbiturato)palladium(II) 5.5-hydrate ; loop_ _publ_author_name 'Noguchi, Kishie' 'Yuge, Hidetaka' 'Miyamoto, Takeshi Ken' _chemical_formula_moiety 'C14 H22 N6 O6 Pd, 5.5H2 O' _chemical_formula_sum 'C14 H33 N6 O11.5 Pd' _chemical_formula_iupac '[Pd (C6 H7 N2 O3)2(C2 H8 N2)], 5.5H2 O' _chemical_formula_weight 575.86 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.225(3) _cell_length_b 8.307(3) _cell_length_c 25.396(2) _cell_angle_alpha 90.00 _cell_angle_beta 113.505(5) _cell_angle_gamma 90.00 _cell_volume 4686.4(15) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.632 _exptl_crystal_density_meas 1.67 _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 Pd .528342(8) .63116(2) .647353(8) .02633(5) Uani d . 1 . . Pd O12 .32679(10) .5978(3) .47730(8) .0533(6) Uani d . 1 . . O O14 .49194(10) .2878(3) .56484(9) .0497(5) Uani d . 1 . . O O16 .39987(10) .5533(3) .67019(8) .0499(6) Uani d . 1 . . O O22 .32746(9) 1.1185(3) .48312(8) .0462(5) Uani d . 1 . . O O24 .47979(8) .7749(2) .57938(8) .0355(4) Uani d . 1 . . O O26 .38871(10) 1.0881(3) .67730(9) .0522(6) Uani d . 1 . . O N1 .59892(10) .7951(3) .67728(10) .0378(5) Uani d . 1 . . N H1 .6177 .7998 .6531 .045 Uiso calc R 1 . . H H2 .5849 .8939 .6798 .045 Uiso calc R 1 . . H N2 .58289(9) .4947(3) .71319(9) .0327(5) Uani d . 1 . . N H7 .5701 .4963 .7420 .039 Uiso calc R 1 . . H H8 .5823 .3921 .7016 .039 Uiso calc R 1 . . H O1 .69871(12) .8507(4) .63392(10) .0581(7) Uani d D 1 . . O H11 .6942(17) .854(5) .6015(11) .070 Uiso d D 1 . . H H12 .7296(13) .811(5) .6514(16) .070 Uiso d D 1 . . H O2 .79057(12) .6500(4) .70120(11) .0610(7) Uani d D 1 . . O H21 .8246(12) .639(5) .7028(17) .073 Uiso d D 1 . . H H22 .7925(18) .650(5) .7348(11) .073 Uiso d D 1 . . H O3 .7274(2) .3862(5) .64117(12) .1102(14) Uani d D 1 . . O H31 .747(2) .472(5) .660(2) .132 Uiso d D 1 . . H H32 .709(2) .402(7) .6067(12) .132 Uiso d D 1 . . H O4 .69753(14) .1352(4) .68708(12) .0633(7) Uani d D 1 . . O H41 .7067(18) .221(4) .6743(17) .076 Uiso d D 1 . . H H42 .7028(19) .052(4) .6743(17) .076 Uiso d D 1 . . H O5 .57637(12) .1548(4) .66691(13) .0656(7) Uani d D 1 . . O H51 .6097(13) .163(5) .6641(18) .079 Uiso d D 1 . . H H52 .5542(17) .185(5) .6352(12) .079 Uiso d D 1 . . H O6 .5000 1.2469(5) .7500 .0641(10) Uani d SD 1 . . O H61 .4747(14) 1.170(4) .7416(19) .077 Uiso d D 1 . . H N11 .36436(10) .5813(3) .57406(9) .0360(5) Uani d . 1 . . N N13 .41392(10) .4577(3) .52089(9) .0370(5) Uani d . 1 . . N N21 .35743(10) 1.1024(3) .58005(9) .0336(5) Uani d . 1 . . N N23 .40697(10) .9556(3) .53268(9) .0326(5) Uani d . 1 . . N C1 .64139(13) .7391(4) .73498(13) .0438(7) Uani d . 1 . . C H3 .6271 .7722 .7640 .053 Uiso calc R 1 . . H H4 .6809 .7858 .7444 .053 Uiso calc R 1 . . H C2 .64509(12) .5596(4) .73363(12) .0415(7) Uani d . 1 . . C H5 .6638 .5268 .7079 .050 Uiso calc R 1 . . H H6 .6692 .5187 .7717 .050 Uiso calc R 1 . . H C11 .31086(13) .6644(4) .57382(14) .0488(8) Uani d . 1 . . C H111 .2757 .6011 .5531 .059 Uiso calc R 1 . . H H112 .3072 .7675 .5556 .059 Uiso calc R 1 . . H H113 .3146 .6790 .6126 .059 Uiso calc R 1 . . H C12 .36629(12) .5485(4) .52138(11) .0363(6) Uani d . 1 . . C C13 .41512(15) .4232(4) .46450(12) .0508(8) Uani d . 1 . . C H131 .3776 .3753 .4399 .061 Uiso calc R 1 . . H H132 .4475 .3503 .4692 .061 Uiso calc R 1 . . H H133 .4210 .5216 .4476 .061 Uiso calc R 1 . . H C14 .45795(12) .3908(3) .56993(11) .0341(6) Uani d . 1 . . C C15 .46112(11) .4512(3) .62491(11) .0319(6) Uani d . 1 . . C H15 .4740 .3646 .6535 .038 Uiso calc R 1 . . H C16 .40789(12) .5303(4) .62637(11) .0334(6) Uani d . 1 . . C C21 .30710(13) 1.2055(4) .57626(14) .0453(7) Uani d . 1 . . C H211 .3170 1.2615 .6119 .054 Uiso calc R 1 . . H H212 .2719 1.1406 .5685 .054 Uiso calc R 1 . . H H213 .2993 1.2821 .5458 .054 Uiso calc R 1 . . H C22 .36213(12) 1.0621(3) .52921(12) .0342(6) Uani d . 1 . . C C23 .41402(14) .9190(4) .47898(12) .0458(7) Uani d . 1 . . C H231 .4461 .8428 .4866 .055 Uiso calc R 1 . . H H232 .4234 1.0161 .4637 .055 Uiso calc R 1 . . H H233 .3772 .8743 .4516 .055 Uiso calc R 1 . . H C24 .44432(11) .8821(3) .58403(11) .0312(5) Uani d . 1 . . C C25 .43921(12) .9299(4) .63368(11) .0352(6) Uani d . 1 . . C H25 .4655 .8867 .6685 .042 Uiso calc R 1 . . H C26 .39580(12) 1.0412(4) .63383(12) .0369(6) 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 Pd .02640(9) .02812(9) .02290(8) .00418(9) .00817(6) .00083(9) O12 .0474(12) .0711(17) .0288(10) .0100(12) .0020(9) .0051(11) O14 .0514(13) .0461(13) .0539(13) .0077(11) .0232(11) -.0082(11) O16 .0490(12) .0729(16) .0316(10) .0088(12) .0201(9) .0024(11) O22 .0427(11) .0581(14) .0342(10) .0199(11) .0116(9) .0137(10) O24 .0390(10) .0373(11) .0290(9) .0128(9) .0123(8) .0065(8) O26 .0477(12) .0730(16) .0328(10) .0162(12) .0128(9) -.0088(11) N1 .0357(12) .0352(13) .0403(13) -.0003(10) .0129(10) .0012(11) N2 .0342(11) .0353(12) .0267(10) .0048(10) .0099(9) .0004(9) O1 .0585(15) .0781(19) .0402(12) .0180(14) .0221(12) .0053(13) O2 .0534(14) .086(2) .0445(13) .0177(15) .0209(12) .0060(14) O3 .171(4) .092(3) .0387(15) -.043(3) .011(2) .0046(17) O4 .0702(17) .0676(19) .0568(15) -.0052(17) .0303(13) -.0072(15) O5 .0562(16) .0595(17) .0702(18) .0154(14) .0139(14) -.0001(14) O6 .059(2) .068(3) .056(2) .000 .0130(19) .000 N11 .0267(11) .0493(14) .0287(11) .0024(10) .0078(9) -.0007(10) N13 .0375(12) .0453(14) .0271(11) -.0063(11) .0117(9) -.0072(10) N21 .0303(11) .0367(13) .0323(11) .0059(10) .0112(9) .0015(10) N23 .0359(12) .0362(12) .0248(10) .0066(10) .0111(9) .0038(9) C1 .0371(16) .0501(19) .0372(16) -.0077(14) .0074(13) -.0028(13) C2 .0307(14) .0523(18) .0356(15) .0080(13) .0069(12) .0068(13) C11 .0350(15) .059(2) .0498(17) .0096(14) .0142(13) -.0009(15) C12 .0335(13) .0420(16) .0292(13) -.0044(12) .0081(11) -.0020(12) C13 .061(2) .061(2) .0327(15) -.0073(17) .0216(14) -.0122(15) C14 .0353(13) .0312(14) .0352(13) -.0005(12) .0134(11) -.0015(11) C15 .0305(13) .0359(14) .0261(12) .0015(11) .0078(10) .0021(11) C16 .0329(13) .0419(15) .0242(12) -.0029(12) .0102(10) -.0012(11) C21 .0392(16) .0480(18) .0492(17) .0140(14) .0181(14) .0023(15) C22 .0320(13) .0332(14) .0362(14) .0014(11) .0123(11) .0041(12) C23 .0507(18) .0530(19) .0356(15) .0152(15) .0192(13) .0101(14) C24 .0285(12) .0307(13) .0300(12) .0015(11) .0069(10) .0041(11) C25 .0324(13) .0417(15) .0260(12) .0093(12) .0057(10) .0022(11) C26 .0342(14) .0417(16) .0321(13) .0000(12) .0104(11) -.0046(12) 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 Pd N1 . 2.078(2) yes Pd N2 . 2.016(2) yes Pd C15 . 2.115(3) yes Pd O24 . 2.042(2) yes N1 C1 . 1.490(4) no N2 C2 . 1.486(3) no C1 C2 . 1.495(5) no N11 C11 . 1.466(4) no N11 C12 . 1.384(3) no N11 C16 . 1.393(3) no N13 C12 . 1.383(4) no N13 C13 . 1.472(3) no N13 C14 . 1.392(3) no C14 C15 . 1.457(4) yes C15 C16 . 1.461(4) yes O12 C12 . 1.218(3) yes O14 C14 . 1.229(3) yes O16 C16 . 1.219(3) yes N21 C22 . 1.382(3) no N21 C26 . 1.405(3) no N21 C21 . 1.461(3) no N23 C22 . 1.376(3) no N23 C24 . 1.397(3) no N23 C23 . 1.472(3) no C24 C25 . 1.374(4) yes C25 C26 . 1.402(4) yes O22 C22 . 1.229(3) yes O24 C24 . 1.275(3) yes O26 C26 . 1.246(3) yes N1 H1 . .90 no N1 H2 . .90 no C1 H3 . .97 no C1 H4 . .97 no C2 H5 . .97 no C2 H6 . .97 no N2 H7 . .90 no N2 H8 . .90 no O1 H11 . .79(2) no O1 H12 . .78(2) no O2 H21 . .81(2) no O2 H22 . .84(2) no O3 H31 . .88(3) no O3 H32 . .82(3) no O4 H41 . .85(2) no O4 H42 . .80(2) no O5 H51 . .84(2) no O5 H52 . .81(2) no O6 H61 . .85(2) 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