#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006548.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_2006548 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1409 _journal_page_last 1411 _publ_section_title ; Monodentate Ligation of Tetracyanonickelate(II): [N-(2-Aminoethyl)-1,2-ethanediamine](2-aminoethanol) [tetracyanonickelato(II)]copper(II)--Water (1/2) ; _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 'Kurihara, Hiroyuki' 'Nishikiori, Shin-ichi' 'Iwamoto, Toschitake' _chemical_name_common '[Cu{Ni(CN)~4~}(dien)(mea)].2H~2~O' _chemical_formula_moiety '[Cu(C6 H20 N4 O){Ni(CN)4}], 2H2 O' _chemical_formula_sum 'C10 H24 Cu N8 Ni O3' _chemical_formula_structural '(Ni (C N)4) (Cd (C4 H13 N3) (C2 H7 N O) (H2 O)2 ' _chemical_formula_iupac '[Cu Ni (CN)4 (C4 H13 N3) (C2 H7 N O)], 2H2 O' _chemical_formula_weight 426.62 _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 11.097(5) _cell_length_b 9.869(5) _cell_length_c 17.325(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.90(2) _cell_angle_gamma 90.00 _cell_volume 1834.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.546 _exptl_crystal_density_meas 1.540(10) _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0433 _refine_ls_wR_factor_obs .1087 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_disorder_group _atom_site_type_symbol Cu .34230(4) .18920(5) .17848(3) .03120(10) Uani d . 1 . Cu Ni .27283(5) .62359(5) -.00049(3) .0332(2) Uani d . 1 . Ni C1 .2872(4) .4996(4) .0827(2) .0380(8) Uani d . 1 . C N1 .2950(4) .4264(4) .1349(2) .0520(10) Uani d . 1 . N C2 .3441(4) .4998(5) -.0571(2) .0399(9) Uani d . 1 . C N2 .3842(4) .4219(5) -.0933(2) .0580(10) Uani d . 1 . N C3 .2580(4) .7525(5) -.0811(2) .0407(9) Uani d . 1 . C N3 .2501(4) .8345(5) -.1289(2) .0560(10) Uani d . 1 . N C4 .1945(4) .7417(4) .0549(2) .0403(9) Uani d . 1 . C N4 .1439(4) .8104(4) .0900(2) .0520(10) Uani d . 1 . N N11 .4447(4) .1841(6) .0953(3) .0530(10) Uani d . 1 . N H11A .461(6) .271(7) .090(4) .09(2) Uiso calc . 1 . H H11B .518(6) .165(6) .114(3) .06(2) Uiso calc . 1 . H C12 .3722(6) .1048(7) .0255(3) .0605(15) Uani d . 1 . C H12A .397(5) .135(6) -.011(4) .07(2) Uiso calc . 1 . H H12B .392(6) .013(7) .040(4) .08(2) Uiso calc . 1 . H C13 .2381(5) .1344(6) .0139(3) .0530(10) Uani d . 1 . C H13A .211(4) .225(5) -.002(3) .040(10) Uiso calc . 1 . H H13B .188(5) .086(6) -.024(3) .06(2) Uiso calc . 1 . H N14 .2088(4) .1094(4) .0907(2) .0390(8) Uani d . 1 . N H14 .214(4) .040(5) .095(3) .030(10) Uiso calc . 1 . H C15 .0873(4) .1562(5) .0998(3) .0440(10) Uani d . 1 . C H15A .022(5) .115(5) .064(3) .06(2) Uiso calc . 1 . H H15B .084(4) .256(5) .082(3) .050(10) Uiso calc . 1 . H C16 .0899(4) .1341(5) .1865(3) .0430(10) Uani d . 1 . C H16A .023(5) .163(6) .199(3) .07(2) Uiso calc . 1 . H H16B .089(5) .044(6) .195(3) .06(2) Uiso calc . 1 . H N17 .2047(3) .1954(4) .2370(2) .0343(7) Uani d . 1 . N H17A .229(5) .152(6) .297(4) .08(2) Uiso calc . 1 . H H17B .194(4) .278(5) .248(3) .030(10) Uiso calc . 1 . H N21 .4799(3) .2464(4) .2722(2) .0345(7) Uani d . 1 . N H21A .518(4) .314(5) .259(3) .050(10) Uiso calc . 1 . H H21B .449(4) .268(5) .309(3) .040(10) Uiso calc . 1 . H C22 .5690(4) .1383(5) .3047(3) .0440(10) Uani d . 1 . C H22A .629(5) .165(5) .352(3) .060(10) Uiso calc . 1 . H H22B .621(4) .123(5) .268(3) .050(10) Uiso calc . 1 . H C23 .5017(4) .0091(5) .3147(3) .0460(10) Uani d . 1 . C H23A .559(5) -.064(6) .340(3) .07(2) Uiso calc . 1 . H H23B .449(5) .015(6) .360(3) .09(2) Uiso calc . 1 . H O24 .4234(3) -.0359(3) .2399(2) .0415(7) Uani d . 1 . O OW1 .1775(3) .0498(3) -.2402(2) .0539(8) Uani d . 1 . O OW2 .4172(4) .1692(4) -.1733(2) .0710(10) Uani d . 1 . O 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 .0301(2) .0355(3) .0308(2) .0008(2) .0128(2) -.0004(2) Ni .0413(3) .0311(3) .0293(3) -.0012(2) .0128(2) .0023(2) C1 .046(2) .032(2) .040(2) .002(2) .019(2) -.001(2) N1 .071(3) .045(2) .048(2) .007(2) .028(2) .009(2) C2 .039(2) .047(2) .035(2) -.005(2) .011(2) -.002(2) N2 .054(2) .065(3) .057(2) .000(2) .019(2) -.017(2) C3 .039(2) .049(2) .036(2) -.002(2) .013(2) .005(2) N3 .060(3) .060(3) .048(2) .003(2) .015(2) .019(2) C4 .056(3) .032(2) .033(2) .001(2) .013(2) .008(2) N4 .077(3) .039(2) .045(2) .009(2) .025(2) .002(2) N11 .050(3) .065(3) .053(2) .010(2) .031(2) .006(2) C12 .083(4) .067(4) .042(3) .014(3) .036(3) -.001(3) C13 .073(4) .055(3) .031(2) .003(3) .012(2) -.004(2) N14 .051(2) .029(2) .036(2) .004(2) .010(2) .001(2) C15 .032(2) .046(3) .049(2) -.001(2) .002(2) -.006(2) C16 .033(2) .040(3) .059(3) -.006(2) .016(2) -.002(2) N17 .034(2) .036(2) .037(2) .001(2) .0160(10) .002(2) N21 .033(2) .031(2) .042(2) -.002(2) .016(2) -.0002(15) C22 .030(2) .046(3) .054(3) .003(2) .006(2) -.003(2) C23 .049(3) .038(2) .049(2) .008(2) .009(2) .008(2) O24 .039(2) .031(2) .055(2) .0020(10) .0130(10) -.0010(10) OW1 .062(2) .048(2) .058(2) .016(2) .028(2) .009(2) OW2 .067(2) .075(3) .076(2) .009(2) .029(2) -.025(2) 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 N14 . 1.992(4) yes Cu N21 . 2.003(4) yes Cu N17 . 2.039(3) yes Cu N11 . 2.053(4) yes Cu N1 . 2.474(4) yes Cu O24 . 2.527(3) yes Ni C4 . 1.861(4) yes Ni C3 . 1.865(4) yes Ni C1 . 1.865(4) yes Ni C2 . 1.866(4) yes C1 N1 . 1.144(5) yes C2 N2 . 1.151(6) yes C3 N3 . 1.145(6) yes C4 N4 . 1.150(5) yes N11 C12 . 1.490(8) ? C12 C13 . 1.479(8) ? C13 N14 . 1.471(6) ? N14 C15 . 1.471(6) ? C15 C16 . 1.510(7) ? C16 N17 . 1.477(6) ? N21 C22 . 1.465(6) ? C22 C23 . 1.510(7) ? C23 O24 . 1.433(5) ? _cod_database_code 2006548