#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014602.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_2014602 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first m147 _journal_page_last m150 _publ_section_title ; Tris(2,2'-bisoxazoline-\k^2^N,N')copper(II) diperchlorate and tris(2,2'-bisoxazoline-\k^2^N,N')nickel(II) diperchlorate ; loop_ _publ_author_name "L\"u, Zheng-Liang" 'Liu, Zhi-Liang' 'Zhang, De-Qing' _chemical_name_common ; tris(2,2'-bisoxazoline-k^2^N,N')nickel(II) diperchlorate ; _chemical_formula_moiety 'C18 H24 Ni N6 O6 2+ , 2Cl O4 -' _chemical_formula_sum 'C18 H24 Cl2 N6 Ni O14' _chemical_formula_iupac '[Ni (C6 H8 N2 O2)3] (Cl O4)2' _chemical_formula_weight 678.04 _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' 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 9.3911(19) _cell_length_b 17.683(4) _cell_length_c 16.743(3) _cell_angle_alpha 90.00 _cell_angle_beta 101.14(3) _cell_angle_gamma 90.00 _cell_volume 2728.0(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.651 _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 0.39912(5) 0.12931(3) 0.24517(3) 0.04193(14) Uani d . 1 . . Ni N1 0.3211(3) 0.13468(17) 0.35590(17) 0.0497(8) Uani d . 1 . . N N2 0.1888(3) 0.17470(17) 0.20645(19) 0.0487(8) Uani d . 1 . . N N3 0.4455(3) 0.14860(18) 0.12980(17) 0.0494(8) Uani d . 1 . . N N4 0.5180(3) 0.23227(17) 0.26417(19) 0.0478(8) Uani d . 1 . . N N5 0.3385(3) 0.01582(17) 0.21778(18) 0.0506(8) Uani d . 1 . . N N6 0.5924(3) 0.07173(18) 0.29429(18) 0.0487(8) Uani d . 1 . . N O1 0.1250(4) 0.16979(19) 0.4076(2) 0.0876(10) Uani d . 1 . . O O2 -0.0121(3) 0.21525(16) 0.24855(19) 0.0672(8) Uani d . 1 . . O O3 0.5574(3) 0.22775(18) 0.05702(18) 0.0772(9) Uani d . 1 . . O O4 0.6680(3) 0.30441(16) 0.20577(18) 0.0734(9) Uani d . 1 . . O O5 0.4294(4) -0.10238(16) 0.2196(2) 0.0797(9) Uani d . 1 . . O O6 0.6930(3) -0.04385(16) 0.31415(18) 0.0738(9) Uani d . 1 . . O O7 0.2469(6) -0.1671(3) 0.4718(3) 0.1495(17) Uani d . 1 . . O O8 0.1607(7) -0.0499(3) 0.4468(4) 0.203(3) Uani d . 1 . . O O9 0.1506(5) -0.1349(3) 0.3428(2) 0.175(2) Uani d . 1 . . O O10 0.3661(5) -0.0845(3) 0.4022(3) 0.1426(17) Uani d . 1 . . O O11 0.2292(5) -0.0735(2) -0.0370(2) 0.1295(15) Uani d . 1 . . O O12 0.1200(4) -0.0515(2) -0.17209(19) 0.1083(12) Uani d . 1 . . O O13 0.1204(4) 0.0414(2) -0.0752(2) 0.1062(12) Uani d . 1 . . O O14 0.3384(3) 0.0115(2) -0.1142(2) 0.0938(10) Uani d . 1 . . O C1 0.1921(5) 0.1620(2) 0.3455(2) 0.0549(10) Uani d . 1 . . C C2 0.3653(5) 0.1185(3) 0.4434(2) 0.0772(14) Uani d . 1 . . C H2A 0.4469 0.1498 0.4681 0.093 Uiso calc R 1 . . H H2B 0.3912 0.0657 0.4528 0.093 Uiso calc R 1 . . H C3 0.2289(7) 0.1383(3) 0.4769(3) 0.112(2) Uani d . 1 . . C H3A 0.1893 0.0935 0.4979 0.135 Uiso calc R 1 . . H H3B 0.2514 0.1753 0.5203 0.135 Uiso calc R 1 . . H C4 0.1212(4) 0.1844(2) 0.2635(3) 0.0493(10) Uani d . 1 . . C C5 0.0900(4) 0.1989(2) 0.1305(2) 0.0658(12) Uani d . 1 . . C H5A 0.0596 0.1561 0.0951 0.079 Uiso calc R 1 . . H H5B 0.1363 0.2360 0.1013 0.079 Uiso calc R 1 . . H C6 -0.0388(5) 0.2335(3) 0.1614(3) 0.0747(13) Uani d . 1 . . C H6A -0.0424 0.2878 0.1531 0.090 Uiso calc R 1 . . H H6B -0.1295 0.2116 0.1336 0.090 Uiso calc R 1 . . H C7 0.5219(4) 0.2066(2) 0.1266(2) 0.0534(10) Uani d . 1 . . C C8 0.4076(4) 0.1185(3) 0.0471(2) 0.0699(13) Uani d . 1 . . C H8A 0.3032 0.1166 0.0286 0.084 Uiso calc R 1 . . H H8B 0.4473 0.0682 0.0438 0.084 Uiso calc R 1 . . H C9 0.4771(6) 0.1751(3) -0.0026(3) 0.0891(16) Uani d . 1 . . C H9A 0.5421 0.1496 -0.0324 0.107 Uiso calc R 1 . . H H9B 0.4034 0.2016 -0.0411 0.107 Uiso calc R 1 . . H C10 0.5699(4) 0.2499(2) 0.2028(3) 0.0529(10) Uani d . 1 . . C C11 0.5915(5) 0.2824(2) 0.3301(3) 0.0671(12) Uani d . 1 . . C H11A 0.6516 0.2534 0.3730 0.081 Uiso calc R 1 . . H H11B 0.5214 0.3112 0.3532 0.081 Uiso calc R 1 . . H C12 0.6844(6) 0.3346(3) 0.2881(3) 0.0979(17) Uani d . 1 . . C H12A 0.6497 0.3864 0.2871 0.117 Uiso calc R 1 . . H H12B 0.7852 0.3333 0.3156 0.117 Uiso calc R 1 . . H C13 0.4440(5) -0.0292(2) 0.2395(2) 0.0544(10) Uani d . 1 . . C C14 0.2159(5) -0.0295(3) 0.1720(3) 0.0773(14) Uani d . 1 . . C H14A 0.1885 -0.0122 0.1162 0.093 Uiso calc R 1 . . H H14B 0.1320 -0.0270 0.1978 0.093 Uiso calc R 1 . . H C15 0.2775(6) -0.1091(3) 0.1758(3) 0.0865(15) Uani d . 1 . . C H15A 0.2232 -0.1425 0.2048 0.104 Uiso calc R 1 . . H H15B 0.2737 -0.1290 0.1214 0.104 Uiso calc R 1 . . H C16 0.5804(4) 0.0008(2) 0.2837(2) 0.0537(10) Uani d . 1 . . C C17 0.7428(4) 0.0871(2) 0.3380(2) 0.0645(12) Uani d . 1 . . C H17A 0.7430 0.1117 0.3899 0.077 Uiso calc R 1 . . H H17B 0.7944 0.1187 0.3057 0.077 Uiso calc R 1 . . H C18 0.8099(5) 0.0087(3) 0.3501(3) 0.0833(15) Uani d . 1 . . C H18A 0.8916 0.0045 0.3227 0.100 Uiso calc R 1 . . H H18B 0.8431 -0.0019 0.4075 0.100 Uiso calc R 1 . . H Cl2 0.20326(13) -0.01923(7) -0.09911(7) 0.0716(3) Uani d . 1 . . Cl Cl1 0.22549(15) -0.10577(8) 0.41391(8) 0.0829(4) Uani d . 1 . . Cl 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 0.0385(2) 0.0434(3) 0.0434(3) 0.0009(2) 0.00666(19) 0.0025(2) N1 0.057(2) 0.0462(18) 0.0453(18) 0.0039(16) 0.0089(15) 0.0022(16) N2 0.0425(17) 0.050(2) 0.0522(19) 0.0022(15) 0.0060(16) 0.0095(16) N3 0.0448(18) 0.064(2) 0.0380(18) -0.0047(16) 0.0048(14) 0.0005(16) N4 0.0448(18) 0.0459(19) 0.0511(19) -0.0049(15) 0.0052(16) 0.0027(16) N5 0.0438(18) 0.051(2) 0.058(2) -0.0068(16) 0.0129(16) -0.0007(17) N6 0.0490(19) 0.051(2) 0.0480(18) 0.0066(15) 0.0130(15) 0.0020(16) O1 0.095(2) 0.106(3) 0.071(2) 0.031(2) 0.0390(19) 0.0025(19) O2 0.0499(17) 0.0685(19) 0.086(2) 0.0191(14) 0.0193(15) 0.0055(17) O3 0.080(2) 0.098(2) 0.0570(18) -0.0074(18) 0.0221(17) 0.0180(19) O4 0.072(2) 0.063(2) 0.090(2) -0.0213(16) 0.0253(18) -0.0048(18) O5 0.090(2) 0.0484(18) 0.106(2) -0.0021(16) 0.0325(19) -0.0121(17) O6 0.068(2) 0.0633(19) 0.089(2) 0.0291(16) 0.0107(18) 0.0122(17) O7 0.217(5) 0.133(4) 0.114(3) 0.006(4) 0.070(3) 0.005(3) O8 0.233(6) 0.160(5) 0.213(6) 0.077(4) 0.034(5) -0.067(4) O9 0.178(5) 0.244(5) 0.092(3) -0.096(4) -0.002(3) -0.047(3) O10 0.107(3) 0.161(4) 0.147(4) -0.021(3) -0.008(3) 0.041(3) O11 0.134(3) 0.145(4) 0.103(3) 0.003(3) 0.007(2) 0.058(3) O12 0.131(3) 0.114(3) 0.074(2) -0.026(2) 0.005(2) -0.030(2) O13 0.076(2) 0.118(3) 0.125(3) 0.003(2) 0.020(2) -0.041(2) O14 0.071(2) 0.119(3) 0.095(2) -0.004(2) 0.0246(19) -0.004(2) C1 0.065(3) 0.048(2) 0.056(3) -0.003(2) 0.022(2) -0.005(2) C2 0.100(4) 0.074(3) 0.053(3) 0.011(3) 0.003(3) 0.000(2) C3 0.156(6) 0.133(5) 0.054(3) 0.050(4) 0.036(3) 0.003(3) C4 0.046(2) 0.042(2) 0.063(3) -0.0005(17) 0.016(2) 0.001(2) C5 0.051(2) 0.075(3) 0.068(3) 0.001(2) 0.002(2) 0.018(2) C6 0.056(3) 0.068(3) 0.096(4) 0.014(2) 0.004(3) 0.015(3) C7 0.046(2) 0.065(3) 0.049(2) 0.000(2) 0.0102(19) 0.007(2) C8 0.062(3) 0.097(4) 0.048(2) -0.002(3) 0.005(2) -0.010(3) C9 0.093(4) 0.121(4) 0.052(3) 0.006(3) 0.011(3) 0.006(3) C10 0.040(2) 0.050(3) 0.068(3) -0.0032(18) 0.008(2) 0.006(2) C11 0.065(3) 0.059(3) 0.075(3) -0.005(2) 0.008(2) -0.011(2) C12 0.117(4) 0.084(4) 0.097(4) -0.046(3) 0.033(3) -0.027(3) C13 0.067(3) 0.041(2) 0.060(3) -0.002(2) 0.025(2) -0.004(2) C14 0.073(3) 0.077(4) 0.079(3) -0.027(3) 0.008(3) -0.011(3) C15 0.100(4) 0.063(3) 0.103(4) -0.019(3) 0.038(3) -0.020(3) C16 0.063(3) 0.052(3) 0.052(2) 0.016(2) 0.023(2) 0.010(2) C17 0.041(2) 0.087(3) 0.060(3) 0.005(2) -0.004(2) 0.005(2) C18 0.063(3) 0.104(4) 0.077(3) 0.031(3) -0.003(3) 0.013(3) Cl2 0.0709(8) 0.0790(8) 0.0622(7) -0.0005(6) 0.0066(6) -0.0051(7) Cl1 0.0852(9) 0.0838(9) 0.0748(8) -0.0043(7) 0.0034(7) -0.0258(7) 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 . 2.123(3) yes Ni N2 . 2.114(3) yes Ni N3 . 2.089(3) yes Ni N4 . 2.127(3) yes Ni N5 . 2.112(3) yes Ni N6 . 2.105(3) yes N1 C1 . 1.284(5) ? N1 C2 . 1.471(5) ? N2 C4 . 1.256(4) ? N2 C5 . 1.484(4) ? N3 C7 . 1.259(5) ? N3 C8 . 1.462(4) ? N4 C10 . 1.258(5) ? N4 C11 . 1.479(5) ? N5 C13 . 1.267(5) ? N5 C14 . 1.488(5) ? N6 C16 . 1.269(4) ? N6 C17 . 1.485(4) ? O1 C1 . 1.323(5) ? O1 C3 . 1.474(5) ? O2 C4 . 1.343(4) ? O2 C6 . 1.468(5) ? O3 C7 . 1.326(4) ? O3 C9 . 1.463(5) ? O4 C10 . 1.328(4) ? O4 C12 . 1.458(5) ? O5 C13 . 1.337(4) ? O5 C15 . 1.477(5) ? O6 C16 . 1.339(4) ? O6 C18 . 1.475(5) ? O7 Cl1 . 1.443(4) ? O8 Cl1 . 1.333(5) ? O9 Cl1 . 1.361(4) ? O10 Cl1 . 1.422(4) ? O11 Cl2 . 1.402(4) ? O12 Cl2 . 1.435(3) ? O13 Cl2 . 1.426(4) ? O14 Cl2 . 1.447(3) ? C1 C4 . 1.461(5) ? C2 C3 . 1.535(6) ? C2 H2A . 0.9700 ? C2 H2B . 0.9700 ? C3 H3A . 0.9700 ? C3 H3B . 0.9700 ? C5 C6 . 1.532(5) ? C5 H5A . 0.9700 ? C5 H5B . 0.9700 ? C6 H6A . 0.9700 ? C6 H6B . 0.9700 ? C7 C10 . 1.482(5) ? C8 C9 . 1.527(6) ? C8 H8A . 0.9700 ? C8 H8B . 0.9700 ? C9 H9A . 0.9700 ? C9 H9B . 0.9700 ? C11 C12 . 1.532(6) ? C11 H11A . 0.9700 ? C11 H11B . 0.9700 ? C12 H12A . 0.9700 ? C12 H12B . 0.9700 ? C13 C16 . 1.450(6) ? C14 C15 . 1.518(6) ? C14 H14A . 0.9700 ? C14 H14B . 0.9700 ? C15 H15A . 0.9700 ? C15 H15B . 0.9700 ? C17 C18 . 1.521(5) ? C17 H17A . 0.9700 ? C17 H17B . 0.9700 ? C18 H18A . 0.9700 ? C18 H18B . 0.9700 ?