#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013959.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_2013959 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m180 _journal_page_last m182 _publ_section_title ; catena-Poly[[[1,8-bis(2-hydroxyethyl)-1,3,6,8,10,13- hexaazacyclotetradecane]copper(II)]-\m-cyano-[tricyanonitrosoiron(III)]- \m-cyano] ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Shen, Liang' 'Wang, Hua-Tong' 'Zhang, Yi-Jian' 'Jin, Zhi-Min' _chemical_formula_moiety 'C17 H30 Cu Fe N12 O3' _chemical_formula_sum 'C17 H30 Cu Fe N12 O3' _chemical_formula_iupac '[Cu Fe (C N)5 (C12 H30 N6 O2) (N O)]' _chemical_formula_weight 569.92 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.885(2) _cell_length_b 14.089(2) _cell_length_c 13.519(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.350(10) _cell_angle_gamma 90.00 _cell_volume 2450.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.545 _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 Cu 0.38418(2) 0.25509(2) 0.70272(2) 0.03287(11) Uani d . 1 . . Cu Fe 0.20441(3) -0.01323(3) 0.48800(3) 0.03253(12) Uani d . 1 . . Fe O1 0.3315(3) 0.0383(2) 1.0973(2) 0.0789(14) Uani d P 0.724(5) A 1 O H11 0.3201 0.0387 1.1563 0.095 Uiso calc PR 0.724(5) A 1 H O2 0.2995(3) 0.2581(2) 0.4000(3) 0.0521(11) Uani d P 0.636(4) B 1 O H12 0.2855 0.2033 0.3836 0.063 Uiso calc PR 0.636(4) B 1 H O1' 0.4084(10) 0.1594(7) 1.1621(6) 0.093(4) Uani d P 0.276(5) A 2 O H1' 0.3829 0.1303 1.2072 0.112 Uiso calc PR 0.276(5) A 2 H O2' 0.3773(9) 0.2577(6) 0.2877(5) 0.105(3) Uani d P 0.364(4) B 2 O H2' 0.3634 0.2013 0.2793 0.125 Uiso calc PR 0.364(4) B 2 H O3 0.06231(19) -0.11195(18) 0.36358(17) 0.0692(7) Uani d . 1 . . O N1 0.28276(18) 0.32092(15) 0.60727(17) 0.0394(6) Uani d . 1 . . N H1 0.2679 0.2802 0.5562 0.047 Uiso calc R 1 . . H N2 0.26164(17) 0.23212(15) 0.78535(16) 0.0366(5) Uani d . 1 . . N H2 0.2638 0.2771 0.8337 0.044 Uiso calc R 1 . . H N3 0.3519(2) 0.11880(16) 0.89814(17) 0.0448(6) Uani d . 1 A . N N4 0.48410(18) 0.19866(15) 0.80508(16) 0.0368(5) Uani d . 1 . . N H4 0.4942 0.2419 0.8547 0.044 Uiso calc R 1 . . H N5 0.51106(17) 0.28837(15) 0.62940(16) 0.0371(5) Uani d . 1 . . N H5 0.5163 0.2448 0.5802 0.045 Uiso calc R 1 . . H N6 0.4192(2) 0.40059(17) 0.51878(17) 0.0489(7) Uani d . 1 B . N N7 0.36072(19) 0.10973(16) 0.61411(17) 0.0422(6) Uani d . 1 . . N N8 0.11865(19) -0.07351(17) 0.41689(17) 0.0413(6) Uani d . 1 . . N N9 0.1124(2) -0.06859(19) 0.68614(19) 0.0536(7) Uani d . 1 . . N N10 0.3177(3) 0.0508(2) 0.3055(2) 0.0687(9) Uani d . 1 . . N N11 0.0866(2) 0.1769(2) 0.47318(19) 0.0574(7) Uani d . 1 . . N N12 0.3591(2) -0.17890(19) 0.52350(19) 0.0535(7) Uani d . 1 . . N C1 0.1860(2) 0.3355(2) 0.6581(2) 0.0529(8) Uani d . 1 . . C H1A 0.1282 0.3444 0.6097 0.063 Uiso calc R 1 . . H H1B 0.1920 0.3918 0.6993 0.063 Uiso calc R 1 . . H C2 0.1667(2) 0.2496(2) 0.7213(2) 0.0523(8) Uani d . 1 . . C H2A 0.1081 0.2610 0.7616 0.063 Uiso calc R 1 . . H H2B 0.1511 0.1948 0.6796 0.063 Uiso calc R 1 . . H C3 0.2615(3) 0.1379(2) 0.8355(2) 0.0477(8) Uani d . 1 . . C H3A 0.2010 0.1342 0.8749 0.057 Uiso calc R 1 . . H H3B 0.2546 0.0887 0.7853 0.057 Uiso calc R 1 . . H C4 0.4472(3) 0.10900(19) 0.8499(2) 0.0472(8) Uani d . 1 . . C H4A 0.4378 0.0615 0.7982 0.057 Uiso calc R 1 . . H H4B 0.5005 0.0861 0.8977 0.057 Uiso calc R 1 . . H C5 0.5841(2) 0.1864(2) 0.7584(2) 0.0474(8) Uani d . 1 . . C H5A 0.5811 0.1316 0.7149 0.057 Uiso calc R 1 . . H H5B 0.6400 0.1772 0.8086 0.057 Uiso calc R 1 . . H C6 0.6019(2) 0.2754(2) 0.7001(2) 0.0503(8) Uani d . 1 . . C H6A 0.6092 0.3296 0.7443 0.060 Uiso calc R 1 . . H H6B 0.6649 0.2696 0.6647 0.060 Uiso calc R 1 . . H C7 0.5078(3) 0.3843(2) 0.5822(2) 0.0494(8) Uani d . 1 . . C H7A 0.5106 0.4321 0.6340 0.059 Uiso calc R 1 . . H H7B 0.5692 0.3920 0.5447 0.059 Uiso calc R 1 . . H C8 0.3227(3) 0.4109(2) 0.5636(2) 0.0529(9) Uani d . 1 . . C H8A 0.2712 0.4342 0.5143 0.064 Uiso calc R 1 . . H H8B 0.3306 0.4582 0.6156 0.064 Uiso calc R 1 . . H C9 0.3594(3) 0.1711(2) 0.9926(2) 0.0538(9) Uani d . 1 . . C H9A 0.2921 0.1984 1.0043 0.065 Uiso calc R 1 A 1 H H9B 0.4085 0.2229 0.9876 0.065 Uiso calc R 1 A 1 H C10 0.3929(3) 0.1107(3) 1.0775(2) 0.0722(12) Uani d . 1 . . C H10A 0.4612 0.0857 1.0659 0.087 Uiso calc R 1 . . H H10B 0.4001 0.1506 1.1360 0.087 Uiso calc R 1 . . H C11 0.4204(3) 0.3753(2) 0.4144(2) 0.0665(10) Uani d . 1 . . C H11A 0.4883 0.3913 0.3918 0.080 Uiso calc R 1 B 1 H H11B 0.3699 0.4149 0.3778 0.080 Uiso calc R 1 B 1 H C12 0.3981(4) 0.2748(3) 0.3874(3) 0.0738(12) Uani d . 1 . . C H12A 0.4131 0.2636 0.3189 0.089 Uiso calc R 1 . . H H12B 0.4414 0.2328 0.4291 0.089 Uiso calc R 1 . . H C13 0.3052(2) 0.06183(18) 0.56653(19) 0.0334(6) Uani d . 1 . . C C14 0.1454(2) -0.04565(19) 0.6131(2) 0.0368(6) Uani d . 1 . . C C15 0.2786(3) 0.0267(2) 0.3745(2) 0.0451(7) Uani d . 1 . . C C16 0.1273(2) 0.1057(2) 0.47955(19) 0.0391(7) Uani d . 1 . . C C17 0.3028(2) -0.1169(2) 0.50964(19) 0.0379(7) 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 Cu 0.03360(19) 0.02835(18) 0.03625(19) -0.00066(14) -0.00141(14) 0.00592(14) Fe 0.0423(2) 0.0291(2) 0.0258(2) -0.00181(18) -0.00071(16) -0.00139(16) O1 0.134(3) 0.067(2) 0.0356(18) -0.044(2) 0.000(2) 0.0081(16) O2 0.051(2) 0.048(2) 0.056(2) -0.0105(17) -0.0016(17) -0.0048(18) O1' 0.147(10) 0.093(8) 0.039(5) -0.057(7) 0.005(6) 0.001(5) O2' 0.152(8) 0.113(7) 0.051(5) -0.029(7) 0.020(5) -0.032(4) O3 0.0733(17) 0.0764(17) 0.0559(15) -0.0188(14) -0.0142(13) -0.0197(13) N1 0.0433(14) 0.0340(13) 0.0402(13) 0.0080(11) -0.0025(11) 0.0010(10) N2 0.0416(13) 0.0312(12) 0.0373(13) -0.0043(10) 0.0055(10) -0.0050(10) N3 0.0717(18) 0.0305(12) 0.0324(13) -0.0010(12) 0.0035(13) 0.0033(10) N4 0.0466(14) 0.0314(12) 0.0316(12) 0.0047(11) -0.0041(11) -0.0052(10) N5 0.0423(14) 0.0319(12) 0.0373(13) -0.0051(11) 0.0023(11) -0.0040(10) N6 0.075(2) 0.0351(14) 0.0375(14) -0.0018(13) 0.0090(14) 0.0069(11) N7 0.0495(15) 0.0347(13) 0.0419(14) -0.0034(12) -0.0011(12) -0.0045(11) N8 0.0494(15) 0.0406(14) 0.0333(13) -0.0010(12) -0.0015(12) -0.0036(11) N9 0.0575(17) 0.0624(18) 0.0411(15) -0.0019(14) 0.0045(13) 0.0075(13) N10 0.100(2) 0.0612(18) 0.0473(17) -0.0028(18) 0.0261(17) 0.0033(15) N11 0.070(2) 0.0535(18) 0.0476(16) 0.0178(15) -0.0021(14) 0.0063(13) N12 0.0578(18) 0.0449(16) 0.0584(17) 0.0090(14) 0.0081(14) -0.0008(13) C1 0.0430(19) 0.057(2) 0.058(2) 0.0154(16) -0.0028(16) 0.0029(16) C2 0.0350(16) 0.067(2) 0.0549(19) -0.0011(16) 0.0021(14) -0.0077(17) C3 0.064(2) 0.0365(16) 0.0433(17) -0.0151(15) 0.0127(16) -0.0017(13) C4 0.075(2) 0.0265(15) 0.0392(17) 0.0094(15) -0.0057(16) 0.0033(13) C5 0.0426(18) 0.0548(19) 0.0434(17) 0.0095(15) -0.0083(14) -0.0054(15) C6 0.0343(17) 0.066(2) 0.0501(18) -0.0081(15) 0.0002(14) -0.0142(16) C7 0.064(2) 0.0375(16) 0.0478(18) -0.0143(15) 0.0120(16) 0.0035(14) C8 0.079(2) 0.0324(16) 0.0468(19) 0.0124(16) -0.0033(17) 0.0069(14) C9 0.091(3) 0.0365(17) 0.0349(17) -0.0036(17) 0.0073(17) 0.0000(13) C10 0.104(3) 0.074(3) 0.038(2) -0.025(2) 0.004(2) -0.0069(18) C11 0.087(3) 0.060(2) 0.054(2) -0.007(2) 0.0095(19) 0.0056(18) C12 0.097(3) 0.064(2) 0.059(2) 0.007(2) -0.009(2) -0.0139(19) C13 0.0427(17) 0.0273(14) 0.0304(14) 0.0034(13) 0.0046(13) 0.0017(12) C14 0.0440(17) 0.0308(14) 0.0352(16) 0.0014(13) -0.0024(13) -0.0002(12) C15 0.067(2) 0.0376(16) 0.0309(16) 0.0019(15) 0.0048(15) -0.0026(13) C16 0.0466(18) 0.0418(17) 0.0282(15) 0.0010(15) -0.0042(13) 0.0039(12) C17 0.0475(18) 0.0353(16) 0.0315(15) -0.0046(15) 0.0060(13) -0.0022(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 Cu N4 . 1.999(2) yes Cu N1 . 2.009(2) yes Cu N2 . 2.013(2) yes Cu N5 . 2.016(2) yes Cu N7 . 2.383(2) yes Cu N9 2_556 2.902(3) yes Fe N8 . 1.656(2) yes Fe C15 . 1.938(3) yes Fe C13 . 1.942(3) yes Fe C17 . 1.946(3) yes Fe C16 . 1.947(3) yes Fe C14 . 1.948(3) yes O1 C10 . 1.327(5) ? O1 H11 . 0.82 ? O2 C12 . 1.313(5) ? O2 H12 . 0.82 ? C10 C9 . 1.474(4) ? C10 H10A . 0.97 ? C10 H10B . 0.97 ? C12 C11 . 1.485(5) ? C12 H12A . 0.97 ? C12 H12B . 0.97 ? O1' H1' . 0.82 ? O2' H2' . 0.82 ? O3 N8 . 1.131(3) yes N1 C1 . 1.473(4) ? N1 C8 . 1.501(4) ? N1 H1 . 0.91 ? N2 C2 . 1.477(4) ? N2 C3 . 1.491(3) ? N2 H2 . 0.91 ? N3 C3 . 1.425(4) ? N3 C4 . 1.430(4) ? N3 C9 . 1.472(3) ? N4 C5 . 1.477(4) ? N4 C4 . 1.491(3) ? N4 H4 . 0.91 ? N5 C6 . 1.479(3) ? N5 C7 . 1.494(3) ? N5 H5 . 0.91 ? N6 C7 . 1.407(4) ? N6 C8 . 1.423(4) ? N6 C11 . 1.456(4) ? N7 C13 . 1.152(3) yes N9 C14 . 1.145(3) yes N10 C15 . 1.138(4) yes N11 C16 . 1.134(4) yes N12 C17 . 1.144(4) yes C1 C2 . 1.511(4) ? C1 H1A . 0.97 ? C1 H1B . 0.97 ? C2 H2A . 0.97 ? C2 H2B . 0.97 ? C3 H3A . 0.97 ? C3 H3B . 0.97 ? C4 H4A . 0.97 ? C4 H4B . 0.97 ? C5 C6 . 1.506(4) ? C5 H5A . 0.97 ? C5 H5B . 0.97 ? C6 H6A . 0.97 ? C6 H6B . 0.97 ? C7 H7A . 0.97 ? C7 H7B . 0.97 ? C8 H8A . 0.97 ? C8 H8B . 0.97 ? C9 H9A . 0.97 ? C9 H9B . 0.97 ? C11 H11A . 0.97 ? C11 H11B . 0.97 ? _cod_database_code 2013959