#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012419.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_2012419 loop_ _publ_author_name 'Chen, Cai-Hong' ' Cai, Jiwen' 'Chen, Xiao-Ming' _publ_section_title ; Di-\m-chloro-bis({2-[N,N-bis(2-aminoethyl)amino-\k^3^N]ethylaminium}copper(II)) bis(naphthalene-1,5-disulfonate) pentahydrate ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first m59 _journal_page_last m60 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Cu2 (C6 H19 N4)2 Cl2] , 2C10 H6 O6 S2 , 5H2O' _chemical_formula_moiety 'C12 H38 Cl2 Cu2 N8 4+ , 2C10 H6 O6 S2 2- , 5H2 O' _chemical_formula_sum 'C32 H60 Cl2 Cu2 N8 O17 S4' _chemical_formula_weight 1155.10 _chemical_name_common '[Cu2(tren)2Cl2](1,5-nds)2.5H2O' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 71.806(3) _cell_angle_beta 75.622(3) _cell_angle_gamma 66.844(2) _cell_formula_units_Z 1 _cell_length_a 9.9348(15) _cell_length_b 11.5498(17) _cell_length_c 11.9637(17) _cell_measurement_temperature 293(2) _cell_volume 1186.6(3) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.616 _[local]_cod_chemical_formula_sum_orig 'C32 H60 Cl2 Cu2 N8 O17 S4 ' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2012419 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 -.99644(3) -.03706(3) .15407(2) .03066(12) Uani d . 1 . . Cu S1 -.33042(8) -.29981(7) .01995(7) .04172(18) Uani d . 1 . . S S2 -.30605(8) -.22336(7) .49481(6) .04280(18) Uani d . 1 . . S Cl1 -1.18179(7) .01126(8) .04844(6) .04496(19) Uani d . 1 . . Cl O1 -.4340(3) -.1793(2) -.0328(3) .0655(7) Uani d . 1 . . O O2 -.1974(2) -.3501(2) -.0575(2) .0567(6) Uani d . 1 . . O O3 -.2965(3) -.2938(3) .1295(2) .0621(6) Uani d . 1 . . O O4 -.2518(2) -.1551(2) .37776(19) .0515(5) Uani d . 1 . . O O5 -.4109(2) -.2776(2) .4876(2) .0558(6) Uani d . 1 . . O O6 -.3611(3) -.1457(3) .5810(2) .0719(8) Uani d . 1 . . O O1W .0678(3) -.3620(2) .0099(3) .0605(6) Uani d . 1 . . O H1WA .1142 -.4446 .0218 .050 Uiso d . 1 . . H H1WB -.0155 -.3591 .0039 .050 Uiso d . 1 . . H O2W -.2953(3) .1065(3) .4091(3) .0697(7) Uani d . 1 . . O H2WA -.3048 .0129 .4178 .050 Uiso d . 1 . . H H2WB -.3844 .1579 .4084 .050 Uiso d . 1 . . H N1 -1.0797(3) .1350(3) .1925(2) .0441(5) Uani d . 1 . . N H1A -1.0810 .1976 .1249 .053 Uiso calc R 1 . . H H1B -1.1735 .1483 .2291 .053 Uiso calc R 1 . . H N2 -.9530(3) -.2261(2) .1912(2) .0473(6) Uani d . 1 . . N H2A -1.0292 -.2464 .2408 .057 Uiso calc R 1 . . H H2B -.9407 -.2508 .1240 .057 Uiso calc R 1 . . H N3 -.8449(2) -.0830(3) .26754(19) .0380(5) Uani d . 1 . . N N4 -.4608(2) -.0608(2) .2062(2) .0371(5) Uani d . 1 . . N H4B -.4017 -.0627 .2523 .071(12) Uiso calc R 1 . . H H4C -.4830 .0152 .1530 .062(11) Uiso calc R 1 . . H H4D -.4149 -.1246 .1688 .057(10) Uiso calc R 1 . . H C1 -.4691(3) -.4500(3) -.0183(2) .0374(6) Uani d . 1 . . C C2 -.4168(3) -.4199(3) .0643(3) .0402(6) Uani d . 1 . . C C3 -.4241(4) -.4872(3) .1803(3) .0488(7) Uani d . 1 . . C H3A -.3897 -.4665 .2345 .059 Uiso calc R 1 . . H C4 -.4831(4) -.5872(3) .2186(3) .0542(8) Uani d . 1 . . C H4A -.4864 -.6329 .2979 .065 Uiso calc R 1 . . H C5 -.5354(4) -.6184(3) .1423(3) .0489(7) Uani d . 1 . . C H5A -.5748 -.6849 .1698 .059 Uiso calc R 1 . . H C6 -.0199(3) -.5411(3) .3105(2) .0417(6) Uani d . 1 . . C H6A -.0464 -.5380 .2401 .050 Uiso calc R 1 . . H C7 -.1050(3) -.4509(3) .3727(2) .0372(6) Uani d . 1 . . C H7A -.1911 -.3881 .3457 .045 Uiso calc R 1 . . H C8 -.0649(3) -.4506(2) .4787(2) .0309(5) Uani d . 1 . . C C9 -.1483(3) -.3554(3) .5453(2) .0342(5) Uani d . 1 . . C C10 -.1082(3) -.3606(3) .6485(2) .0397(6) Uani d . 1 . . C H10A -.1658 -.2989 .6918 .048 Uiso calc R 1 . . H C11 -.9260(3) .0087(4) .3453(3) .0585(10) Uani d . 1 . . C H11A -.8589 .0092 .3916 .070 Uiso calc R 1 . . H H11B -1.0041 -.0187 .3998 .070 Uiso calc R 1 . . H C12 -.9914(4) .1425(4) .2700(3) .0584(9) Uani d . 1 . . C H12A -1.0533 .2013 .3201 .070 Uiso calc R 1 . . H H12B -.9132 .1748 .2224 .070 Uiso calc R 1 . . H C13 -.8221(4) -.2211(4) .3319(3) .0640(10) Uani d . 1 . . C H13A -.9020 -.2258 .3970 .077 Uiso calc R 1 . . H H13B -.7298 -.2591 .3646 .077 Uiso calc R 1 . . H C14 -.8181(4) -.2943(3) .2470(4) .0651(10) Uani d . 1 . . C H14A -.7316 -.2984 .1869 .078 Uiso calc R 1 . . H H14B -.8134 -.3822 .2891 .078 Uiso calc R 1 . . H C15 -.7044(3) -.0642(3) .2012(2) .0350(6) Uani d . 1 . . C H15A -.7275 .0214 .1476 .042 Uiso calc R 1 . . H H15B -.6557 -.1273 .1532 .042 Uiso calc R 1 . . H C16 -.5978(3) -.0776(4) .2800(2) .0463(7) Uani d . 1 . . C H16A -.6435 -.0126 .3262 .056 Uiso calc R 1 . . H H16B -.5745 -.1625 .3347 .056 Uiso calc R 1 . . H O3W -.5574(19) -.4587(12) .4874(16) .200(7) Uani d P .52 . . 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 Cu1 .02304(17) .0402(2) .02803(17) -.01173(13) -.00347(12) -.00629(13) S1 .0317(3) .0366(4) .0538(4) -.0120(3) -.0006(3) -.0108(3) S2 .0335(3) .0433(4) .0390(4) -.0037(3) -.0083(3) -.0029(3) Cl1 .0272(3) .0796(5) .0297(3) -.0265(3) -.0029(2) -.0056(3) O1 .0579(14) .0404(12) .0882(19) -.0139(11) -.0202(13) .0014(12) O2 .0373(11) .0627(14) .0719(15) -.0221(10) .0135(10) -.0290(12) O3 .0771(17) .0619(15) .0581(14) -.0325(13) -.0105(12) -.0171(12) O4 .0450(12) .0469(12) .0478(12) -.0119(10) -.0121(9) .0078(9) O5 .0321(10) .0681(15) .0554(13) -.0151(10) -.0119(9) .0026(11) O6 .0679(16) .0636(15) .0633(16) .0141(13) -.0183(13) -.0280(13) O1W .0417(12) .0442(12) .0936(19) -.0108(10) -.0156(12) -.0147(12) O2W .0385(12) .0605(15) .0806(18) -.0089(11) .0113(12) -.0033(13) N1 .0370(12) .0486(14) .0466(13) -.0146(11) .0009(10) -.0167(11) N2 .0433(14) .0448(14) .0494(14) -.0183(11) -.0032(11) -.0042(11) N3 .0255(10) .0610(15) .0252(10) -.0184(10) -.0019(8) -.0040(10) N4 .0243(10) .0492(14) .0372(12) -.0131(10) -.0050(9) -.0088(10) C1 .0286(12) .0348(13) .0413(14) -.0097(11) .0006(10) -.0050(11) C2 .0338(13) .0378(14) .0417(14) -.0113(11) .0000(11) -.0051(11) C3 .0477(17) .0509(17) .0424(16) -.0184(14) -.0071(13) -.0017(13) C4 .063(2) .062(2) .0333(14) -.0306(17) -.0081(14) .0076(14) C5 .0485(17) .0520(17) .0423(16) -.0241(14) -.0017(13) -.0008(13) C6 .0470(16) .0483(16) .0335(13) -.0170(13) -.0157(12) -.0062(12) C7 .0352(13) .0429(14) .0322(13) -.0131(11) -.0138(10) -.0008(11) C8 .0301(12) .0344(12) .0279(11) -.0145(10) -.0075(9) -.0001(9) C9 .0296(12) .0360(13) .0320(12) -.0102(10) -.0064(10) -.0014(10) C10 .0420(15) .0422(15) .0352(13) -.0138(12) -.0076(11) -.0090(11) C11 .0306(14) .120(3) .0361(15) -.0290(17) .0063(12) -.0378(18) C12 .0424(17) .083(3) .069(2) -.0303(17) .0125(15) -.049(2) C13 .0454(18) .085(3) .0509(19) -.0340(18) -.0211(15) .0248(18) C14 .0391(17) .0441(17) .088(3) -.0122(14) -.0102(17) .0139(17) C15 .0230(11) .0565(16) .0254(11) -.0159(11) -.0027(9) -.0076(11) C16 .0254(12) .083(2) .0310(13) -.0200(14) -.0034(10) -.0125(14) O3W .245(19) .131(11) .253(15) -.061(11) -.146(15) -.005(11) 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 . 1.975(3) ? Cu1 N1 . 1.983(2) ? Cu1 N3 . 2.081(2) ? Cu1 Cl1 . 2.2818(7) ? Cu1 Cl1 2_355 2.6320(7) ? Cu1 Cu1 2_355 3.5269(8) ? S1 O1 . 1.429(3) ? S1 O2 . 1.438(2) ? S1 O3 . 1.459(3) ? S1 C2 . 1.787(3) ? S2 O6 . 1.442(3) ? S2 O5 . 1.442(2) ? S2 O4 . 1.464(2) ? S2 C9 . 1.778(3) ? Cl1 Cu1 2_355 2.6320(7) ? O1W H1WA . .8623 ? O1W H1WB . .8346 ? O2W H2WA . 1.0922 ? O2W H2WB . .8502 ? N1 C12 . 1.467(4) ? N1 H1A . .9000 ? N1 H1B . .9000 ? N2 C14 . 1.465(4) ? N2 H2A . .9000 ? N2 H2B . .9000 ? N3 C15 . 1.485(3) ? N3 C11 . 1.486(4) ? N3 C13 . 1.491(4) ? N4 C16 . 1.474(3) ? N4 H4B . .8900 ? N4 H4C . .8900 ? N4 H4D . .8900 ? C1 C2 . 1.407(4) ? C1 C1 2_445 1.419(5) ? C1 C5 2_445 1.445(4) ? C2 C3 . 1.362(4) ? C3 C4 . 1.399(5) ? C3 H3A . .9300 ? C4 C5 . 1.351(5) ? C4 H4A . .9300 ? C5 C1 2_445 1.445(4) ? C5 H5A . .9300 ? C6 C7 . 1.355(4) ? C6 C10 2_546 1.405(4) ? C6 H6A . .9300 ? C7 C8 . 1.421(3) ? C7 H7A . .9300 ? C8 C8 2_546 1.425(5) ? C8 C9 . 1.426(4) ? C9 C10 . 1.366(4) ? C10 C6 2_546 1.405(4) ? C10 H10A . .9300 ? C11 C12 . 1.501(6) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.496(6) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 H14A . .9700 ? C14 H14B . .9700 ? C15 C16 . 1.520(3) ? C15 H15A . .9700 ? C15 H15B . .9700 ? C16 H16A . .9700 ? C16 H16B . .9700 ? O3W O3W 2_446 1.20(3) ?