#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008488.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_2008488 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 719 _journal_page_last 722 _publ_section_title ; [1,3-Bis(pyridine-2-carboxamido)propane]palladium(II) monohydrate and its nickel(II) analogue ; loop_ _publ_author_name 'Tamura, Masana' 'Kajikawa, Yuji' 'Azuma, Nagao' 'Tani, Hiroyuki' 'Tajima, Kunihiko' 'Kanaori, Kenji' 'Makino, Keisuke' 'Takayama, Toshio' _chemical_formula_moiety 'C15 H16 N4 O3 Pd1 ' _chemical_formula_sum 'C15 H16 N4 O3 Pd' _[local]_cod_chemical_formula_sum_orig 'C15 H16 N4 O3 Pd1 ' _chemical_formula_structural 'C15 H16 N4 O3 Pd1 ' _chemical_formula_iupac '[Pd (C15 H14 N4 O2)], H2 O' _chemical_formula_weight 406.72 _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 10.762(2) _cell_length_b 10.960(2) _cell_length_c 7.1600(10) _cell_angle_alpha 100.760(10) _cell_angle_beta 97.530(10) _cell_angle_gamma 115.330(10) _cell_volume 728.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298.2 _exptl_crystal_density_diffrn 1.854 _diffrn_ambient_temperature 298.2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy Pd .452170(10) .026460(10) .246320(10) .02960(10) Uani . . 1.000 O1 .6598(4) .4473(3) .3136(5) .0660(10) Uani . . 1.000 O2 .0361(3) -.2584(3) .1372(5) .0670(10) Uani . . 1.000 O3 .2093(4) .2694(4) .7341(7) .073(2) Uani . . 1.000 N1 .6707(3) .1278(3) .3079(4) .0340(10) Uani . . 1.000 N2 .4865(3) .2225(3) .2744(5) .0410(10) Uani . . 1.000 N3 .2433(3) -.0532(3) .1928(5) .0440(10) Uani . . 1.000 N4 .3957(3) -.1839(3) .2065(4) .0340(10) Uani . . 1.000 C1 .7228(4) .2637(4) .3101(5) .0370(10) Uani . . 1.000 C2 .7634(4) .0780(4) .3404(6) .0460(10) Uani . . 1.000 C3 .9068(4) .1592(5) .3695(7) .058(2) Uani . . 1.000 C4 .9597(4) .2955(5) .3612(7) .059(2) Uani . . 1.000 C5 .8643(4) .3487(4) .3325(7) .0520(10) Uani . . 1.000 C6 .6178(4) .3198(4) .2965(6) .0440(10) Uani . . 1.000 C7 .3773(5) .2688(5) .2641(8) .065(2) Uani . . 1.000 C8 .2384(7) .1609(7) .197(2) .213(7) Uani . . 1.000 C9 .1669(5) .0296(5) .1883(9) .076(2) Uani . . 1.000 C10 .1669(4) -.1894(4) .1686(6) .0430(10) Uani . . 1.000 C11 .2556(4) -.2642(4) .1782(5) .0350(10) Uani . . 1.000 C12 .4773(4) -.2492(4) .2037(7) .0460(10) Uani . . 1.000 C13 .4230(5) -.3915(4) .1825(7) .055(2) Uani . . 1.000 C14 .2806(5) -.4712(4) .1590(7) .055(2) Uani . . 1.000 C15 .1959(4) -.4062(4) .1560(6) .0480(10) Uani . . 1.000 H1 .72852 -.01703 .34353 .05526 Uiso . . 1.000 H2 .96926 .12070 .39528 .06985 Uiso . . 1.000 H3 1.05798 .35184 .37453 .07076 Uiso . . 1.000 H4 .89704 .44342 .32861 .06198 Uiso . . 1.000 H5 .38671 .32087 .39172 .07814 Uiso . . 1.000 H6 .39329 .32771 .17857 .07814 Uiso . . 1.000 H7 .18868 .20047 .26532 .25544 Uiso . . 1.000 H8 .21855 .15952 .06299 .25544 Uiso . . 1.000 H9 .09546 -.01312 .06983 .09068 Uiso . . 1.000 H10 .12405 .02465 .29636 .09068 Uiso . . 1.000 H11 .57597 -.19513 .21698 .05504 Uiso . . 1.000 H12 .48392 -.43367 .18421 .06547 Uiso . . 1.000 H13 .24108 -.56915 .14502 .06564 Uiso . . 1.000 H14 .09655 -.45932 .13860 .05739 Uiso . . 1.000 H15 .236(7) .346(6) .717(9) .110(10) Uiso . . 1.000 H16 .138(5) .250(5) .762(8) .080(10) Uiso . . 1.000 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 .0235(2) .0256(2) .0404(2) .01290(10) .00530(10) .00800(10) O1 .068(2) .0290(10) .095(2) .0170(10) .0110(10) .0210(10) O2 .0260(10) .054(2) .106(2) .0130(10) .0120(10) .0050(10) O3 .052(2) .059(2) .116(3) .029(2) .026(2) .027(2) N1 .0280(10) .0320(10) .0370(10) .0120(10) .0040(10) .0080(10) N2 .0360(10) .0310(10) .059(2) .0200(10) .0080(10) .0140(10) N3 .0280(10) .0340(10) .070(2) .0190(10) .0060(10) .0080(10) N4 .0280(10) .0270(10) .0440(10) .0120(10) .0070(10) .0080(10) C1 .035(2) .034(2) .036(2) .0110(10) .0050(10) .0100(10) C2 .030(2) .040(2) .065(2) .0160(10) .0070(10) .010(2) C3 .033(2) .058(2) .081(3) .024(2) .008(2) .011(2) C4 .030(2) .055(2) .078(3) .009(2) .014(2) .013(2) C5 .038(2) .040(2) .062(2) .0060(10) .008(2) .014(2) C6 .047(2) .034(2) .048(2) .0190(10) .0060(10) .0110(10) C7 .057(3) .046(2) .101(4) .038(2) .010(2) .014(2) C8 .057(4) .080(4) .57(2) .053(3) .114(7) .170(8) C9 .041(2) .062(3) .122(4) .039(2) -.002(2) .001(3) C10 .0270(10) .043(2) .056(2) .0180(10) .0080(10) .0050(10) C11 .0280(10) .035(2) .040(2) .0120(10) .0070(10) .0090(10) C12 .035(2) .033(2) .072(2) .0190(10) .0100(10) .0120(10) C13 .049(2) .036(2) .080(3) .024(2) .008(2) .014(2) C14 .052(2) .035(2) .075(3) .020(2) .007(2) .016(2) C15 .034(2) .035(2) .063(2) .0080(10) .0080(10) .013(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 Pd N1 . . 2.066(3) yes Pd N2 . . 1.983(3) yes Pd N3 . . 1.983(3) yes Pd N4 . . 2.068(3) yes O1 C6 . . 1.247(5) no O2 C10 . . 1.244(5) no N1 C1 . . 1.345(5) no N1 C2 . . 1.341(5) no N2 C6 . . 1.322(5) yes N2 C7 . . 1.465(5) yes N3 C9 . . 1.464(5) yes N3 C10 . . 1.322(5) yes N4 C11 . . 1.344(4) no N4 C12 . . 1.350(5) no C1 C5 . . 1.370(5) no C1 C6 . . 1.501(6) no C2 C3 . . 1.375(6) no C3 C4 . . 1.369(7) no C4 C5 . . 1.392(6) no C7 C8 . . 1.397(8) no C8 C9 . . 1.294(8) no C10 C11 . . 1.504(5) no C11 C15 . . 1.373(5) no C12 C13 . . 1.380(6) no C13 C14 . . 1.368(6) no C14 C15 . . 1.377(6) no O3 H15 . . .81(6) no O3 H16 . . .77(5) no C2 H1 . . .950 no C3 H2 . . .950 no C4 H3 . . .950 no C5 H4 . . .950 no C7 H5 . . .950 no C7 H6 . . .950 no C8 H7 . . .948 no C8 H8 . . .953 no C9 H9 . . .950 no C9 H10 . . .950 no C12 H11 . . .950 no C13 H12 . . .950 no C14 H13 . . .950 no C15 H14 . . .950 no _cod_database_code 2008488