data_2008497 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _publ_section_title ; \m-1,3-Imidazolyl-N:N'-bis[(diethylenetriaminato-\k^3^N)copper] triperchlorate hydrate ; loop_ _publ_author_name 'Weiming Bu' 'Ling Ye' 'Hailiang Zhu' 'Guangdi Yang' 'Yuguo Fan' 'Wenxia Tang' _chemical_formula_moiety 'C11 H27 Cu2 N8, 3(Cl O4), (H2 O) ' _chemical_formula_sum 'C11 H29 Cl3 Cu2 N8 O13' _chemical_formula_iupac '[Cu2 (C4 H12 N3)2 (C3 H3 N2)]' _chemical_formula_weight 714.85 _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 8.6950(8) _cell_length_b 12.1085(15) _cell_length_c 12.4538(11) _cell_angle_alpha 80.905(7) _cell_angle_beta 86.368(9) _cell_angle_gamma 84.220(9) _cell_volume 1286.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.846 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0426 _refine_ls_wR_factor_obs .0521 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 Cu1 -.0612(2) .68421(10) .10409(11) .0341(5) Uani d . 1 . Cu Cu2 .2631(2) .29072(13) .36366(12) .0317(5) Uani d . 1 . Cu N1 .1090(11) .5738(8) .1562(8) .035(3) Uani d . 1 . N N2 .2308(11) .4294(8) .2598(7) .036(2) Uani d . 1 . N N3 -.1997(11) .5749(8) .0611(8) .041(3) Uani d . 1 . N HN3A -.1473 .5327 .0151 .052 Uiso calc R 1 . H HN3B -.2318 .5289 .1205 .052 Uiso calc R 1 . H N4 -.2343(12) .8007(8) .0550(9) .045(3) Uani d . 1 . N N5 .0187(13) .8096(8) .1666(9) .051(3) Uani d . 1 . N HN5A .0242 .7903 .2392 .060 Uiso calc R 1 . H HN5B .1148 .8207 .1383 .060 Uiso calc R 1 . H N6 .2989(11) .1457(8) .4658(8) .037(3) Uani d . 1 . N N7 .0364(11) .2617(9) .3936(8) .045(3) Uani d . 1 . N HN7A -.0136 .3166 .4270 .055 Uiso calc R 1 . H HN7B -.0083 .2623 .3302 .055 Uiso calc R 1 . H N8 .4939(11) .2950(9) .3707(8) .048(3) Uani d . 1 . N HN8A .5387 .2996 .3032 .058 Uiso calc R 1 . H HN8B .5132 .3560 .3988 .058 Uiso calc R 1 . H C1 .0947(15) .4774(10) .2211(10) .037(3) Uani d . 1 . C H1 .0011 .4461 .2380 .045 Uiso calc R 1 . H C2 .3363(15) .5026(10) .2151(10) .041(3) Uani d . 1 . C H2 .4420 .4930 .2259 .051 Uiso calc R 1 . H C3 .2633(14) .5891(10) .1539(10) .040(3) Uani d . 1 . C H3 .3094 .6505 .1155 .049 Uiso calc R 1 . H C4 -.3335(15) .6404(12) .0081(12) .053(4) Uani d . 1 . C H4A -.3090 .6589 -.0694 .066 Uiso calc R 1 . H H4B -.4212 .5957 .0176 .066 Uiso calc R 1 . H C5 -.3744(15) .7442(12) .0544(14) .063(5) Uani d . 1 . C H5A -.4506 .7925 .0110 .076 Uiso calc R 1 . H H5B -.4182 .7268 .1280 .076 Uiso calc R 1 . H C6 -.2411(16) .8860(11) .1255(13) .066(5) Uani d . 1 . C H6A -.2903 .8583 .1953 .081 Uiso calc R 1 . H H6B -.3033 .9525 .0932 .081 Uiso calc R 1 . H C7 -.0844(16) .9160(12) .1423(13) .070(5) Uani d . 1 . C H7A -.0881 .9583 .2025 .085 Uiso calc R 1 . H H7B -.0451 .9619 .0774 .085 Uiso calc R 1 . H C8 .4383(14) .1503(10) .5239(9) .037(3) Uani d . 1 . C H8A .4728 .0763 .5612 .046 Uiso calc R 1 . H H8B .4180 .2009 .5772 .046 Uiso calc R 1 . H C9 .5595(15) .1923(11) .4395(11) .052(4) Uani d . 1 . C H9A .6488 .2087 .4750 .060 Uiso calc R 1 . H H9B .5929 .1349 .3946 .060 Uiso calc R 1 . H C10 .0235(14) .1526(10) .4627(10) .042(3) Uani d . 1 . C H10A .0257 .0939 .4178 .051 Uiso calc R 1 . H H10B -.0735 .1539 .5057 .051 Uiso calc R 1 . H C11 .1566(15) .1300(11) .5361(10) .046(3) Uani d . 1 . C H11A .1463 .1816 .5888 .053 Uiso calc R 1 . H H11B .1600 .0538 .5751 .053 Uiso calc R 1 . H Cl1 .2005(4) .7540(3) -.1315(2) .038(8) Uani d . 1 . Cl O1 .0691(11) .6964(9) -.0963(8) .076(3) Uani d . 1 . O O2 .2249(13) .8246(8) -.0546(7) .073(3) Uani d . 1 . O O3 .1783(11) .8205(8) -.2363(7) .066(3) Uani d . 1 . O O4 .3311(12) .6726(8) -.1367(8) .072(3) Uani d . 1 . O Cl2 -.2780(5) .5658(3) .3841(3) .058(9) Uani d . 1 . Cl O5 -.2539(13) .4625(8) .3466(10) .087(4) Uani d . 1 . O O6 -.2206(16) .6491(9) .3049(9) .090(4) Uani d . 1 . O O7 -.2168(16) .5713(12) .4795(10) .127(6) Uani d . 1 . O O8 -.4403(16) .5921(14) .4017(13) .136(6) Uani d . 1 . O Cl3 .3088(5) .0143(4) .2251(3) .0714(13) Uani d . 1 . Cl O9 .2383(17) -.0401(10) .3198(9) .118(5) Uani d . 1 . O O10 .3018(15) -.0324(15) .1358(12) .138(8) Uani d . 1 . O O11 .4517(15) .0390(12) .2453(10) .126(5) Uani d . 1 . O O12 .2256(16) .1209(17) .2020(12) .118(11) Uani d . 1 . O OW .1627(17) -.3206(11) .3917(10) .105(5) 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 Cu1 .0350(10) .0316(9) .0340(9) .0006(8) -.0038(8) -.0018(7) Cu2 .0284(9) .0405(10) .0292(9) -.0008(8) -.0034(7) .0028(7) N1 .032(6) .039(6) .036(6) -.010(5) .007(5) .004(5) N2 .035(6) .035(6) .026(5) .000(5) -.001(5) .001(5) N3 .034(6) .046(7) .050(7) -.001(5) -.001(5) -.011(6) N4 .047(7) .024(6) .062(8) .015(5) -.003(6) -.007(5) N5 .065(8) .037(6) .050(7) .000(6) .003(6) -.015(5) N6 .036(6) .031(6) .043(6) -.004(5) -.004(5) .006(5) N7 .036(7) .056(7) .045(7) -.012(6) -.008(6) .003(6) N8 .033(6) .058(8) .049(7) .000(6) -.006(6) .006(6) C1 .036(7) .036(7) .036(7) .003(6) -.008(6) .007(6) C2 .035(8) .033(8) .055(9) -.001(6) -.009(7) .008(7) C3 .032(8) .033(8) .054(9) -.014(6) -.003(7) .009(7) C4 .035(8) .072(11) .061(10) .004(8) -.006(7) -.023(8) C5 .029(8) .064(11) .098(13) .005(8) -.020(9) -.013(10) C6 .072(12) .026(8) .095(13) .023(8) .014(10) .000(8) C7 .103(15) .045(10) .067(11) .002(10) -.009(10) -.015(8) C8 .050(9) .027(7) .033(7) .000(6) -.009(7) .009(6) C9 .034(8) .051(9) .057(9) .010(7) .000(7) .002(7) C10 .029(8) .038(8) .055(9) -.005(6) .014(7) .006(7) C11 .055(9) .042(8) .036(8) -.017(7) -.005(7) .008(6) Cl1 .039(2) .040(2) .034(2) -.005(2) .000(2) -.0051(15) O1 .051(7) .099(9) .066(7) -.033(6) .013(6) -.004(6) O2 .130(10) .051(6) .041(6) -.019(7) -.007(6) -.018(5) O3 .076(7) .083(7) .027(5) .001(6) -.018(5) .011(5) O4 .070(7) .081(8) .061(7) .025(7) .009(6) -.012(6) Cl2 .086(3) .053(2) .041(2) -.026(2) .008(2) -.016(2) O5 .099(9) .057(7) .111(9) -.026(7) .036(8) -.042(7) O6 .155(12) .069(8) .061(7) -.033(8) .025(8) -.002(6) O7 .229(17) .137(12) .060(8) -.076(12) -.069(10) .007(8) O8 .087(11) .195(16) .178(16) -.023(11) .033(10) -.105(13) Cl3 .056(3) .119(4) .037(2) .005(3) -.010(2) -.022(2) O9 .171(14) .099(9) .057(8) -.044(9) .021(8) -.013(7) O10 .25(2) .234(19) .094(11) -.143(17) .033(12) -.096(12) O11 .086(10) .182(15) .090(10) -.044(10) -.005(8) -.028(10) O12 .23(2) .26(2) .099(12) .146(18) .043(13) .063(14) OW .176(14) .121(11) .078(9) .032(10) -.016(9) -.042(8) 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 N1 . 1.962(10) yes Cu1 N4 . 2.011(10) yes Cu1 N5 . 2.012(10) yes Cu1 N3 . 2.029(10) yes Cu1 O1 . 2.663(8) yes Cu1 O6 . 2.775(8) yes Cu2 N2 . 1.958(9) yes Cu2 N6 . 2.008(9) yes Cu2 N8 . 2.020(10) yes Cu2 N7 . 2.038(10) yes Cu2 O7 2_566 2.751(8) yes Cu2 O12 . 3.149(8) yes N1 C1 . 1.322(14) yes N1 C3 . 1.370(14) yes N2 C1 . 1.347(14) yes N2 C2 . 1.371(14) yes N3 C4 . 1.471(15) yes N4 C6 . 1.45(2) yes N4 C5 . 1.46(2) yes N5 C7 . 1.49(2) yes N6 C8 . 1.460(14) yes N6 C11 . 1.481(15) yes N7 C10 . 1.468(14) yes N8 C9 . 1.479(14) yes C2 C3 . 1.33(2) yes C4 C5 . 1.47(2) yes C6 C7 . 1.48(2) yes C8 C9 . 1.51(2) yes C10 C11 . 1.50(2) yes Cl1 O1 . 1.409(9) no Cl1 O2 . 1.418(9) no Cl1 O3 . 1.434(8) no Cl1 O4 . 1.432(9) no Cl2 O7 . 1.346(11) no Cl2 O5 . 1.395(10) no Cl2 O6 . 1.401(10) no Cl2 O8 . 1.426(14) no Cl3 O10 . 1.333(13) no Cl3 O11 . 1.354(12) no Cl3 O9 . 1.394(12) no Cl3 O12 . 1.41(2) no OW HN5A 1_545 2.454 no OW HN7A 2_556 2.536 no O2 HN5B . 2.524 no O3 HN7B 2_565 2.334 no O4 HN8A 2_665 2.291 no O5 HN8B 1_455 2.507 no O10 HN5B 1_545 2.524 no