data_2200655 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m421 _journal_page_last m423 _publ_section_title ; catena-Poly[[dicyanamidobis(3-hydroxypyridine-N)copper(II)]-\m-dicyanamido] ; loop_ _publ_author_name 'Albada, Gerard A. van' 'Mutikainen, Ilpo' 'Turpeinen, Urho' 'Reedijk, Jan' _chemical_formula_moiety 'C14 H10 Cu N8 O2' _chemical_formula_sum 'C14 H10 Cu N8 O2' _chemical_formula_iupac '[Cu (C2 N3)2 (C5 H5 N O)2]' _chemical_formula_weight 385.84 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 7.266(2) _cell_length_b 13.925(3) _cell_length_c 30.327(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3068.5(12) _cell_formula_units_Z 8 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.670 _diffrn_ambient_temperature 193(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 Cu1 .11022(6) .14599(3) .130442(13) .01939(17) Uani d . 1 . . Cu N11 .1003(4) .19606(19) .06788(8) .0229(6) Uani d . 1 . . N C12 .0875(4) .1339(2) .03419(10) .0240(7) Uani d . 1 . . C H12A .0817 .0670 .0402 .029 Uiso calc R 1 . . H C13 .0826(5) .1652(2) -.00915(10) .0258(7) Uani d . 1 . . C H13A .0744 .1198 -.0330 .031 Uiso d P .25 . . H C14 .0892(5) .2626(2) -.01816(10) .0288(7) Uani d . 1 . . C H14A .0864 .2854 -.0477 .035 Uiso calc R 1 . . H C15 .0998(5) .3258(2) .01689(11) .0309(8) Uani d . 1 . . C H15A .1028 .3941 .0116 .037 Uiso d P .75 . . H C16 .1066(5) .2905(2) .05945(10) .0280(7) Uani d . 1 . . C H16A .1160 .3343 .0834 .034 Uiso calc R 1 . . H O17 .0654(4) .09604(19) -.04008(8) .0261(7) Uani d P .75 . . O H17A .0876 .1193 -.0651 .039 Uiso calc PR .75 . . H O171 .1309(19) .4214(8) .0094(4) .057(3) Uani d P .25 . . O H171 .1392 .4312 -.0178 .085 Uiso calc PR .25 . . H N21 .1136(3) .09834(19) .19294(8) .0212(5) Uani d . 1 . . N C22 .0691(4) .0064(2) .20051(10) .0229(6) Uani d . 1 . . C H22A .0419 -.0340 .1761 .027 Uiso calc R 1 . . H C23 .0611(4) -.0321(2) .24258(10) .0241(7) Uani d . 1 . . C C24 .1007(5) .0281(3) .27804(10) .0282(7) Uani d . 1 . . C H24A .0942 .0048 .3074 .034 Uiso calc R 1 . . H C25 .1490(5) .1215(3) .26978(11) .0287(7) Uani d . 1 . . C H25A .1790 .1630 .2936 .034 Uiso calc R 1 . . H C26 .1544(4) .1556(2) .22707(10) .0230(6) Uani d . 1 . . C H26A .1875 .2206 .2218 .028 Uiso calc R 1 . . H O27 .0140(4) -.12552(15) .24642(8) .0361(6) Uani d . 1 . . O H27A .0328 -.1439 .2724 .054 Uiso calc R 1 . . H N1 -.4039(4) .0225(3) .08212(9) .0368(8) Uani d . 1 . . N C1 -.2654(4) .0571(2) .10424(9) .0215(6) Uani d . 1 . . C N2 -.1348(4) .0875(2) .11995(8) .0255(6) Uani d . 1 . . N C2 -.5689(4) .0191(2) .09899(9) .0221(7) Uani d . 1 . . C N3 -.7200(4) .0127(2) .11002(9) .0289(6) Uani d . 1 . . N N4 .6075(4) .3220(2) .12620(9) .0260(6) Uani d . 1 . . N C3 .4645(5) .2703(2) .13617(9) .0215(6) Uani d . 1 . . C N5 .3280(4) .2293(2) .14094(8) .0276(6) Uani d . 1 . . N C4 .7622(5) .3143(2) .14901(9) .0224(6) Uani d . 1 . . C N6 .9038(4) .3123(2) .16638(10) .0334(7) Uani d . 1 . . N 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 Cu1 .0201(3) .0245(3) .0135(2) -.00362(18) -.00160(16) .00089(16) N11 .0255(14) .0234(13) .0197(12) -.0024(11) -.0015(10) -.0005(10) C12 .0307(17) .0210(15) .0202(15) -.0040(13) -.0007(13) .0019(12) C13 .0329(18) .0296(17) .0149(14) -.0036(14) .0004(13) -.0012(13) C14 .0420(19) .0276(17) .0170(15) -.0014(15) -.0018(14) .0034(13) C15 .048(2) .0218(15) .0226(16) -.0003(15) -.0041(15) .0026(13) C16 .0407(19) .0235(15) .0198(16) .0000(14) -.0016(14) -.0009(13) O17 .0506(19) .0192(13) .0085(12) -.0036(13) .0039(12) -.0028(10) O171 .095(10) .041(6) .034(6) .012(7) -.004(6) -.006(5) N21 .0200(13) .0267(13) .0169(12) -.0010(11) -.0007(9) -.0019(10) C22 .0228(15) .0262(16) .0195(15) -.0045(12) -.0037(12) -.0011(12) C23 .0236(15) .0291(16) .0195(15) -.0033(13) -.0035(12) .0019(12) C24 .0331(18) .0384(19) .0133(14) .0014(15) -.0030(13) .0014(13) C25 .0339(18) .0347(17) .0175(15) .0015(15) -.0037(13) -.0071(13) C26 .0242(15) .0230(15) .0218(15) .0008(13) -.0033(13) -.0045(12) O27 .0534(16) .0312(11) .0238(11) -.0108(12) -.0112(11) .0084(10) N1 .0246(15) .061(2) .0249(15) -.0105(15) .0025(12) -.0157(14) C1 .0225(16) .0254(15) .0166(14) -.0005(13) .0042(12) -.0006(12) N2 .0255(14) .0334(14) .0176(12) -.0042(12) -.0002(11) .0010(11) C2 .0289(18) .0206(14) .0168(14) -.0018(12) -.0058(12) -.0044(11) N3 .0242(16) .0343(15) .0281(14) .0002(12) .0004(12) -.0050(12) N4 .0245(14) .0304(14) .0229(13) -.0072(12) -.0023(11) .0050(11) C3 .0307(17) .0214(15) .0123(13) -.0010(14) -.0032(12) -.0016(11) N5 .0301(15) .0310(14) .0216(13) -.0089(13) -.0040(12) .0009(11) C4 .0277(17) .0232(14) .0162(13) -.0041(13) .0032(14) -.0024(12) N6 .0332(17) .0409(17) .0260(14) -.0061(13) -.0055(13) .0007(13) 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 Cu1 N2 . 1.983(3) yes Cu1 N5 . 1.988(3) yes Cu1 N21 . 2.008(3) yes Cu1 N11 . 2.023(3) yes Cu1 N3 1_655 2.313(3) yes N11 C16 . 1.340(4) no N11 C12 . 1.343(4) no C12 C13 . 1.386(4) no C12 H12A . .9500 no C13 O17 . 1.351(4) no C13 C14 . 1.384(5) no C13 H13A . .9622 no C14 C15 . 1.382(5) no C14 H14A . .9500 no C15 O171 . 1.369(12) no C15 C16 . 1.382(4) no C15 H15A . .9653 no C16 H16A . .9500 no O17 H13A . .4001 no O17 H17A . .8400 no O171 H15A . .4357 no O171 H171 . .8400 no N21 C22 . 1.341(4) no N21 C26 . 1.340(4) no C22 C23 . 1.385(4) no C22 H22A . .9500 no C23 O27 . 1.351(4) no C23 C24 . 1.393(4) no C24 C25 . 1.370(5) no C24 H24A . .9500 no C25 C26 . 1.380(5) no C25 H25A . .9500 no C26 H26A . .9500 no O27 H27A . .8400 no N1 C1 . 1.302(4) no N1 C2 . 1.305(4) no C1 N2 . 1.144(4) no C2 N3 . 1.151(4) no N3 Cu1 1_455 2.313(3) no N4 C3 . 1.300(4) no N4 C4 . 1.325(4) no C3 N5 . 1.153(4) no C4 N6 . 1.156(4) no