#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012251.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_2012251 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1168 _journal_page_last 1170 _publ_section_title ; Diaquabis(ethylenediamine)copper(II) bis[tris(ethylenediamine)nickel(II)] tris(naphthalene-2,6-disulfonate) tetrahydrate ; loop_ _publ_author_name 'Cai, Jiwen' 'Feng, Xiao-Long' 'Hu, Xiao-Peng' _chemical_name_common '[Cu(en)2(H2O)2][Ni(en)3]2(2,6nds)3.4H2O' _chemical_formula_moiety 'C4 H20 O2 Cu N4 2+, 2C6 H24 N6 Ni 2+, 3C10 H6 O6 S2 2-, 4H2 O' _chemical_formula_sum 'C46 H94 Cu N16 Ni2 O24 S6' _chemical_formula_iupac '[Cu (C2 H8 N2)2 (H2 O)2] [Ni (C2 H8 N2)3] (C10 H6 S2 O6)3, 4H2O' _chemical_formula_weight 1628.69 _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 11.8728(17) _cell_length_b 12.5961(17) _cell_length_c 13.903(2) _cell_angle_alpha 91.553(2) _cell_angle_beta 105.950(2) _cell_angle_gamma 115.017(2) _cell_volume 1786.9(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.514 _diffrn_ambient_temperature 293(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 Ni .36628(3) .21376(2) .07287(2) .02656(9) Uani d . 1 . . Ni Cu .0000 .0000 .5000 .03281(11) Uani d S 1 . . Cu N1 .5273(2) .34898(18) .04109(17) .0375(4) Uani d . 1 . . N H1A .4985 .3751 -.0158 .045 Uiso calc R 1 . . H H1B .5703 .4107 .0925 .045 Uiso calc R 1 . . H N2 .4427(2) .10579(19) .02091(18) .0428(5) Uani d . 1 . . N H2A .4845 .0822 .0737 .051 Uiso calc R 1 . . H H2B .3772 .0408 -.0219 .051 Uiso calc R 1 . . H N3 .4843(2) .2436(2) .22753(17) .0453(5) Uani d . 1 . . N H3A .5416 .2133 .2324 .054 Uiso calc R 1 . . H H3B .5295 .3220 .2517 .054 Uiso calc R 1 . . H N4 .2289(2) .07636(19) .12478(17) .0426(5) Uani d . 1 . . N H4A .1646 .0949 .1285 .051 Uiso calc R 1 . . H H4B .1926 .0078 .0813 .051 Uiso calc R 1 . . H N5 .2933(2) .33609(18) .09834(17) .0392(5) Uani d . 1 . . N H5A .2361 .3071 .1332 .047 Uiso calc R 1 . . H H5B .3593 .4058 .1338 .047 Uiso calc R 1 . . H N6 .2267(2) .17443(19) -.07312(16) .0418(5) Uani d . 1 . . N H6A .2680 .2016 -.1192 .050 Uiso calc R 1 . . H H6B .1778 .0953 -.0914 .050 Uiso calc R 1 . . H N7 .1872(2) .10808(19) .50631(17) .0400(5) Uani d . 1 . . N H7A .2359 .1444 .5705 .048 Uiso calc R 1 . . H H7B .2230 .0655 .4849 .048 Uiso calc R 1 . . H N8 -.0402(2) .12789(19) .43642(17) .0411(5) Uani d . 1 . . N H8A -.0804 .1039 .3692 .049 Uiso calc R 1 . . H H8B -.0936 .1429 .4636 .049 Uiso calc R 1 . . H S1 .21325(6) .80107(5) .37848(5) .03907(15) Uani d . 1 . . S S2 .36588(6) .38926(5) -.24928(4) .03547(14) Uani d . 1 . . S S3 -.06277(6) .19233(5) .14166(5) .03416(14) Uani d . 1 . . S C1 .6152(3) .3005(2) .0279(3) .0493(7) Uani d . 1 . . C H1C .6694 .2984 .0936 .059 Uiso calc R 1 . . H H1D .6722 .3504 -.0078 .059 Uiso calc R 1 . . H C2 .5347(3) .1775(3) -.0316(3) .0528(7) Uani d . 1 . . C H2C .4864 .1804 -.0994 .063 Uiso calc R 1 . . H H2D .5913 .1419 -.0373 .063 Uiso calc R 1 . . H C3 .3949(3) .1843(3) .2854(2) .0562(7) Uani d . 1 . . C H3C .3493 .2298 .2951 .067 Uiso calc R 1 . . H H3D .4439 .1778 .3516 .067 Uiso calc R 1 . . H C4 .2982(3) .0627(3) .2265(2) .0584(8) Uani d . 1 . . C H4C .3436 .0158 .2198 .070 Uiso calc R 1 . . H H4D .2358 .0222 .2617 .070 Uiso calc R 1 . . H C5 .2273(3) .3521(2) -.0039(2) .0436(6) Uani d . 1 . . C H5C .2922 .4011 -.0340 .052 Uiso calc R 1 . . H H5D .1739 .3913 .0017 .052 Uiso calc R 1 . . H C6 .1426(3) .2319(3) -.0693(2) .0472(6) Uani d . 1 . . C H6C .0750 .1840 -.0410 .057 Uiso calc R 1 . . H H6D .1007 .2404 -.1371 .057 Uiso calc R 1 . . H C7 .1835(3) .1970(2) .4401(2) .0445(6) Uani d . 1 . . C H7C .1576 .1624 .3697 .053 Uiso calc R 1 . . H H7D .2693 .2644 .4572 .053 Uiso calc R 1 . . H C8 .0852(3) .2363(2) .4560(2) .0468(6) Uani d . 1 . . C H8C .1146 .2770 .5250 .056 Uiso calc R 1 . . H H8D .0745 .2901 .4098 .056 Uiso calc R 1 . . H C9 .2037(3) .6940(2) .5479(2) .0430(6) Uani d . 1 . . C H9A .2823 .7605 .5806 .052 Uiso calc R 1 . . H C10 .1404(2) .6837(2) .44358(19) .0357(5) Uani d . 1 . . C C11 .0253(2) .5882(2) .3943(2) .0399(5) Uani d . 1 . . C H11A -.0164 .5836 .3260 .048 Uiso calc R 1 . . H C12 -.0322(2) .4940(2) .44738(18) .0352(5) Uani d . 1 . . C C13 -.1508(3) .3928(2) .3990(2) .0443(6) Uani d . 1 . . C H13A -.1933 .3850 .3303 .053 Uiso calc R 1 . . H C14 .0972(3) .5439(2) .1376(2) .0421(6) Uani d . 1 . . C H14A .1561 .6125 .1842 .051 Uiso calc R 1 . . H C15 .0622(3) .4359(2) .1686(2) .0424(6) Uani d . 1 . . C H15A .0966 .4313 .2361 .051 Uiso calc R 1 . . H C16 -.0270(2) .3303(2) .09771(18) .0322(5) Uani d . 1 . . C C17 -.0788(2) .3362(2) -.00084(18) .0333(5) Uani d . 1 . . C H17A -.1373 .2665 -.0463 .040 Uiso calc R 1 . . H C18 -.0450(2) .44751(19) -.03554(17) .0305(5) Uani d . 1 . . C C19 .5805(3) .4116(2) -.4331(2) .0420(6) Uani d . 1 . . C H19A .6402 .3842 -.4388 .050 Uiso calc R 1 . . H C20 .5274(3) .3859(2) -.35629(19) .0423(6) Uani d . 1 . . C H20A .5509 .3415 -.3096 .051 Uiso calc R 1 . . H C21 .4364(2) .4271(2) -.34839(17) .0328(5) Uani d . 1 . . C C22 .4000(2) .4919(2) -.41517(18) .0338(5) Uani d . 1 . . C H22A .3395 .5177 -.4083 .041 Uiso calc R 1 . . H C23 .4542(2) .5205(2) -.49595(17) .0315(5) Uani d . 1 . . C O1 .1108(2) .78786(19) .28635(16) .0584(5) Uani d . 1 . . O O2 .2545(2) .90896(17) .44618(17) .0570(5) Uani d . 1 . . O O3 .3179(2) .78567(19) .3591(2) .0609(6) Uani d . 1 . . O O4 .2938(2) .4564(2) -.24912(17) .0647(6) Uani d . 1 . . O O5 .2881(2) .26169(17) -.27142(15) .0572(6) Uani d . 1 . . O O6 .47544(19) .42403(18) -.15732(13) .0519(5) Uani d . 1 . . O O7 .0621(2) .18836(19) .17594(19) .0585(6) Uani d . 1 . . O O8 -.1578(2) .10152(16) .05693(15) .0612(6) Uani d . 1 . . O O9 -.11238(19) .19707(17) .22495(15) .0480(4) Uani d . 1 . . O OW1 .5665(2) -.0394(3) .3649(2) .0901(9) Uani d . 1 . . O HW1 .4837 -.0951 .3538 .050 Uiso d . 1 . . H HW2 .6025 .0007 .4317 .050 Uiso d . 1 . . H OW2 .6221(2) .0891(2) .21314(19) .0670(6) Uani d . 1 . . O HW3 .7007 .1163 .2156 .050 Uiso d . 1 . . H HW4 .6051 .0442 .2574 .050 Uiso d . 1 . . H OW3 -.03042(19) -.08810(19) .33016(17) .0581(5) Uani d . 1 . . O HW5 .0230 -.1215 .3229 .050 Uiso d . 1 . . H HW6 -.1119 -.1495 .3049 .050 Uiso d . 1 . . 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 Ni .02612(15) .02517(15) .02772(15) .01003(11) .00969(11) .00644(11) Cu .0296(2) .0337(2) .0339(2) .01425(17) .00801(16) .00618(16) N1 .0373(11) .0336(10) .0430(12) .0144(9) .0169(9) .0086(9) N2 .0454(12) .0377(11) .0469(13) .0207(10) .0137(10) .0062(9) N3 .0449(12) .0505(13) .0365(12) .0198(10) .0096(9) .0071(10) N4 .0432(12) .0365(11) .0471(13) .0140(9) .0191(10) .0106(9) N5 .0344(10) .0346(10) .0484(13) .0126(9) .0175(9) .0062(9) N6 .0426(12) .0407(11) .0371(11) .0150(10) .0110(9) .0071(9) N7 .0351(11) .0410(11) .0397(12) .0157(9) .0083(9) .0022(9) N8 .0454(12) .0469(12) .0370(11) .0264(10) .0123(9) .0094(9) S1 .0414(3) .0325(3) .0491(4) .0175(3) .0209(3) .0123(3) S2 .0397(3) .0358(3) .0252(3) .0096(2) .0136(2) .0056(2) S3 .0370(3) .0299(3) .0380(3) .0136(2) .0173(2) .0106(2) C1 .0377(14) .0490(15) .073(2) .0217(12) .0301(13) .0193(14) C2 .0645(18) .0517(16) .0649(19) .0349(15) .0389(16) .0135(14) C3 .0601(18) .077(2) .0322(14) .0292(16) .0180(13) .0171(14) C4 .0643(19) .0620(19) .0605(19) .0298(16) .0320(16) .0375(16) C5 .0438(14) .0454(14) .0578(17) .0282(12) .0253(12) .0238(12) C6 .0366(13) .0657(18) .0396(14) .0270(13) .0054(11) .0109(13) C7 .0465(14) .0412(14) .0382(14) .0107(12) .0168(11) .0040(11) C8 .0588(17) .0344(13) .0456(15) .0209(12) .0138(12) .0088(11) C9 .0381(13) .0384(13) .0486(15) .0157(11) .0103(11) .0090(11) C10 .0363(12) .0338(12) .0437(13) .0188(10) .0173(10) .0107(10) C11 .0404(13) .0405(13) .0405(14) .0199(11) .0122(11) .0079(11) C12 .0343(12) .0367(12) .0364(13) .0189(10) .0089(10) .0055(10) C13 .0404(14) .0439(14) .0401(14) .0160(11) .0048(11) .0054(11) C14 .0451(14) .0326(12) .0356(13) .0120(11) .0025(11) -.0004(10) C15 .0502(15) .0396(13) .0329(13) .0187(12) .0088(11) .0064(10) C16 .0315(11) .0318(11) .0383(12) .0155(9) .0159(9) .0105(9) C17 .0292(11) .0299(11) .0392(13) .0119(9) .0106(9) .0029(9) C18 .0268(10) .0308(11) .0323(11) .0130(9) .0072(9) .0010(9) C19 .0489(15) .0524(15) .0428(14) .0345(13) .0209(11) .0201(12) C20 .0532(15) .0510(15) .0353(13) .0307(13) .0191(11) .0212(11) C21 .0366(12) .0310(11) .0268(11) .0099(9) .0124(9) .0056(9) C22 .0362(12) .0360(12) .0327(12) .0179(10) .0131(9) .0060(9) C23 .0347(11) .0316(11) .0313(12) .0164(9) .0121(9) .0085(9) O1 .0579(12) .0558(12) .0517(12) .0202(10) .0102(10) .0213(10) O2 .0767(14) .0335(10) .0634(13) .0238(10) .0271(11) .0089(9) O3 .0574(12) .0529(12) .0965(17) .0304(10) .0491(12) .0282(11) O4 .0837(16) .0909(17) .0564(13) .0571(14) .0454(12) .0313(12) O5 .0588(12) .0400(10) .0462(11) -.0061(9) .0239(10) .0010(8) O6 .0509(11) .0562(11) .0256(9) .0060(9) .0072(8) .0073(8) O7 .0547(12) .0620(13) .0869(16) .0393(11) .0396(11) .0412(12) O8 .0817(15) .0317(10) .0450(12) .0065(10) .0135(11) .0034(8) O9 .0506(11) .0542(11) .0459(11) .0220(9) .0268(9) .0161(9) OW1 .0604(15) .101(2) .0660(17) -.0027(14) .0201(13) .0177(15) OW2 .0408(11) .0915(17) .0729(15) .0320(12) .0181(10) .0380(13) OW3 .0413(10) .0541(12) .0645(14) .0162(9) .0056(9) -.0082(10) 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 Ni N1 . 2.122(2) no Ni N4 . 2.122(2) no Ni N6 . 2.124(2) no Ni N5 . 2.126(2) no Ni N2 . 2.132(2) no Ni N3 . 2.141(2) no Cu N8 . 2.025(2) no Cu N8 2_556 2.025(2) no Cu N7 2_556 2.032(2) no Cu N7 . 2.032(2) no Cu OW3 . 2.447(2) no N1 C1 . 1.461(3) no N1 H1A . .9000 no N1 H1B . .9000 no N2 C2 . 1.478(3) no N2 H2A . .9000 no N2 H2B . .9000 no N3 C3 . 1.471(4) no N3 H3A . .9000 no N3 H3B . .9000 no N4 C4 . 1.484(4) no N4 H4A . .9000 no N4 H4B . .9000 no N5 C5 . 1.487(3) no N5 H5A . .9000 no N5 H5B . .9000 no N6 C6 . 1.471(3) no N6 H6A . .9000 no N6 H6B . .9000 no N7 C7 . 1.476(3) no N7 H7A . .9000 no N7 H7B . .9000 no N8 C8 . 1.481(3) no N8 H8A . .9000 no N8 H8B . .9000 no S1 O3 . 1.428(2) no S1 O2 . 1.445(2) no S1 O1 . 1.452(2) no S1 C10 . 1.781(2) no S2 O4 . 1.435(2) no S2 O5 . 1.4463(19) no S2 O6 . 1.4464(19) no S2 C21 . 1.777(2) no S3 O8 . 1.440(2) no S3 O9 . 1.4465(19) no S3 O7 . 1.451(2) no S3 C16 . 1.775(2) no C1 C2 . 1.497(4) no C1 H1C . .9700 no C1 H1D . .9700 no C2 H2C . .9700 no C2 H2D . .9700 no C3 C4 . 1.504(5) no C3 H3C . .9700 no C3 H3D . .9700 no C4 H4C . .9700 no C4 H4D . .9700 no C5 C6 . 1.505(4) no C5 H5C . .9700 no C5 H5D . .9700 no C6 H6C . .9700 no C6 H6D . .9700 no C7 C8 . 1.510(4) no C7 H7C . .9700 no C7 H7D . .9700 no C8 H8C . .9700 no C8 H8D . .9700 no C9 C13 2_566 1.361(4) no C9 C10 . 1.412(4) no C9 H9A . .9300 no C10 C11 . 1.355(3) no C11 C12 . 1.434(4) no C11 H11A . .9300 no C12 C13 . 1.405(3) no C12 C12 2_566 1.423(5) no C13 C9 2_566 1.361(4) no C13 H13A . .9300 no C14 C15 . 1.364(4) no C14 C18 2_565 1.411(3) no C14 H14A . .9300 no C15 C16 . 1.423(3) no C15 H15A . .9300 no C16 C17 . 1.357(3) no C17 C18 . 1.424(3) no C17 H17A . .9300 no C18 C14 2_565 1.411(3) no C18 C18 2_565 1.421(4) no C19 C20 . 1.363(4) no C19 C23 2_664 1.412(3) no C19 H19A . .9300 no C20 C21 . 1.410(4) no C20 H20A . .9300 no C21 C22 . 1.353(3) no C22 C23 . 1.424(3) no C22 H22A . .9300 no C23 C19 2_664 1.412(3) no C23 C23 2_664 1.415(4) no OW1 HW1 . .9002 no OW1 HW2 . .9353 no OW2 HW3 . .8374 no OW2 HW4 . .8542 no OW3 HW5 . .9208 no OW3 HW6 . .9073 no _cod_database_code 2012251