data_2012502 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m124 _journal_page_last m126 _publ_section_title ; catena-Poly[[dicyanamido(5,5'-dimethyl-2,2'-bipyridine-N,N')copper(II)]-\m- dicyanamido-N^1^:N^5^] ; loop_ _publ_author_name 'Kooijman, Huub' 'Spek, Anthony L.' 'Albada, Gerard A. van' 'Reedijk, Jan' _chemical_formula_moiety 'C16 H12 Cu N8' _chemical_formula_sum 'C16 H12 Cu N8' _chemical_formula_structural 'Cu 2+ , 2C2 N3 1- , C12 H12 N2' _chemical_formula_iupac '[Cu (C2 N3)2 (C12 H12 N2)]' _chemical_formula_weight 379.89 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 7.5297(10) _cell_length_b 23.628(3) _cell_length_c 9.2916(10) _cell_angle_alpha 90 _cell_angle_beta 104.175(10) _cell_angle_gamma 90 _cell_volume 1602.8(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.574 _diffrn_ambient_temperature 150 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_refinement_flags _atom_site_occupancy _atom_site_type_symbol Cu1 .92344(3) .111890(10) .34920(2) .01700(10) Uani . . 1.000 Cu N1 1.1136(3) .24195(7) .68048(19) .0332(5) Uani . . 1.000 N N2 1.1965(3) .34243(8) .6909(2) .0437(7) Uani . . 1.000 N N3 .9725(2) .18147(6) .47044(17) .0234(5) Uani . . 1.000 N N4 .4737(2) .06293(7) .59410(16) .0227(4) Uani . . 1.000 N N5 .7275(2) .07599(7) .47291(18) .0240(5) Uani . . 1.000 N N6 1.1490(2) .07578(6) .46986(17) .0217(5) Uani . . 1.000 N N11 .74664(19) .15045(6) .17939(16) .0175(4) Uani . . 1.000 N N21 .8693(2) .04704(6) .20603(15) .0173(4) Uani . . 1.000 N C1 1.1558(3) .29573(8) .6772(2) .0239(6) Uani . . 1.000 C C2 1.0395(2) .21286(7) .5632(2) .0206(5) Uani . . 1.000 C C3 .6026(2) .07021(7) .52289(19) .0184(5) Uani . . 1.000 C C4 1.3033(2) .07041(7) .52202(18) .0170(5) Uani . . 1.000 C C12 .6974(2) .20507(7) .1739(2) .0194(5) Uani . . 1.000 C C13 .5775(2) .22947(7) .0515(2) .0202(5) Uani . . 1.000 C C14 .5050(3) .19421(8) -.0675(2) .0251(6) Uani . . 1.000 C C15 .5569(3) .13790(8) -.0644(2) .0236(5) Uani . . 1.000 C C16 .6803(2) .11705(7) .06041(19) .0177(5) Uani . . 1.000 C C17 .5322(3) .29145(8) .0486(2) .0259(6) Uani . . 1.000 C C22 .9354(2) -.00544(7) .23325(19) .0194(5) Uani . . 1.000 C C23 .8893(2) -.04947(7) .1314(2) .0205(5) Uani . . 1.000 C C24 .7712(3) -.03694(8) -.0053(2) .0219(5) Uani . . 1.000 C C25 .7002(2) .01720(8) -.0337(2) .0214(5) Uani . . 1.000 C C26 .7502(2) .05849(7) .07514(19) .0182(5) Uani . . 1.000 C C27 .9657(3) -.10791(7) .1700(2) .0264(6) Uani . . 1.000 C H12 .74670 .22830 .25770 .0230 Uiso calc R 1.000 H H14 .41910 .20880 -.15180 .0300 Uiso calc R 1.000 H H15 .50850 .11390 -.14670 .0280 Uiso calc R 1.000 H H17A .54530 .30800 -.04500 .0390 Uiso calc R 1.000 H H17B .61600 .31050 .13200 .0390 Uiso calc R 1.000 H H17C .40590 .29630 .05690 .0390 Uiso calc R 1.000 H H22 1.01770 -.01300 .32640 .0230 Uiso calc R 1.000 H H24 .73920 -.06550 -.07910 .0260 Uiso calc R 1.000 H H25 .61840 .02590 -.12630 .0260 Uiso calc R 1.000 H H27A 1.06520 -.10620 .26040 .0400 Uiso calc R 1.000 H H27B 1.01300 -.12270 .08810 .0400 Uiso calc R 1.000 H H27C .86860 -.13290 .18650 .0400 Uiso calc R 1.000 H 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 .01690(10) .01510(10) .01670(10) .00120(10) -.00030(10) -.00030(10) N1 .0496(11) .0193(8) .0231(8) -.0004(8) -.0054(8) -.0013(6) N2 .0753(15) .0269(10) .0282(10) -.0143(10) .0112(9) -.0022(8) N3 .0265(8) .0185(8) .0225(8) .0004(6) .0009(6) .0001(6) N4 .0159(7) .0310(9) .0193(7) -.0005(6) .0008(6) .0022(6) N5 .0201(8) .0232(8) .0286(8) -.0016(6) .0057(7) .0001(6) N6 .0189(8) .0225(8) .0224(8) .0009(6) .0028(6) .0017(6) N11 .0172(7) .0165(7) .0175(7) -.0001(6) .0016(6) .0010(6) N21 .0177(7) .0161(7) .0177(7) .0006(6) .0038(6) .0003(5) C1 .0277(10) .0242(10) .0181(9) .0024(8) .0022(7) -.0012(7) C2 .0217(9) .0169(9) .0216(9) .0030(7) .0021(7) .0031(7) C3 .0188(8) .0137(8) .0198(8) .0006(7) -.0010(7) -.0009(6) C4 .0223(9) .0134(8) .0156(8) -.0016(7) .0053(7) .0002(6) C12 .0197(8) .0171(8) .0208(8) .0004(7) .0038(7) -.0006(7) C13 .0197(9) .0182(9) .0237(9) .0019(7) .0071(7) .0043(7) C14 .0261(10) .0263(10) .0203(9) .0052(8) .0008(7) .0051(7) C15 .0267(10) .0215(9) .0196(9) .0015(7) -.0002(7) -.0005(7) C16 .0181(8) .0169(8) .0179(8) -.0007(7) .0040(7) .0006(6) C17 .0289(10) .0204(9) .0284(10) .0055(8) .0068(8) .0047(7) C22 .0212(9) .0169(8) .0194(8) .0018(7) .0035(7) .0026(7) C23 .0235(9) .0164(8) .0223(9) -.0005(7) .0071(7) .0015(7) C24 .0265(9) .0182(9) .0215(9) -.0019(7) .0066(7) -.0030(7) C25 .0232(9) .0212(9) .0182(8) -.0008(7) .0018(7) .0007(7) C26 .0175(8) .0175(8) .0192(8) -.0006(7) .0035(7) .0015(6) C27 .0346(11) .0174(9) .0258(10) .0035(8) .0049(8) .0016(7) 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 Cu1 N3 . . 1.9760(15) yes Cu1 N5 . . 2.2468(16) yes Cu1 N6 . . 1.9841(16) yes Cu1 N11 . . 2.0157(15) yes Cu1 N21 . . 2.0045(14) yes N1 C1 . . 1.312(3) no N1 C2 . . 1.294(2) no N2 C1 . . 1.144(3) no N3 C2 . . 1.155(2) no N4 C3 . . 1.313(2) no N4 C4 . 1_455 1.306(2) no N5 C3 . . 1.154(2) no N6 C4 . . 1.151(2) no N11 C12 . . 1.340(2) no N11 C16 . . 1.351(2) no N21 C22 . . 1.337(2) no N21 C26 . . 1.350(2) no C12 C13 . . 1.392(2) no C13 C14 . . 1.385(3) no C13 C17 . . 1.502(3) no C14 C15 . . 1.385(3) no C15 C16 . . 1.387(3) no C16 C26 . . 1.475(2) no C22 C23 . . 1.392(2) no C23 C24 . . 1.392(3) no C23 C27 . . 1.505(2) no C24 C25 . . 1.387(3) no C25 C26 . . 1.389(3) no C12 H12 . . .9507 no C14 H14 . . .9500 no C15 H15 . . .9501 no C17 H17A . . .9803 no C17 H17B . . .9807 no C17 H17C . . .9795 no C22 H22 . . .9499 no C24 H24 . . .9501 no C25 H25 . . .9499 no C27 H27A . . .9799 no C27 H27B . . .9802 no C27 H27C . . .9806 no