#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011707.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_2011707 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 38 _journal_page_last 39 _publ_section_title ; Hydrogen bonds in the framework of bis{2-[bis(2-aminoethyl)amino]ethanol}-nickel(II) perchlorate ; _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 'Xia, Jiang' 'Sun, Wei-Yin' 'Xu, Yan' 'Yu, Kai-Bei' 'Tang, Wen-xia' _chemical_formula_moiety 'C12 H34 N6 Ni 2+ . 2Cl O4 - ' _chemical_formula_sum 'C12 H34 Cl2 N6 Ni O10' _chemical_formula_iupac '[Ni(C6 H17 N3 O)2 ](ClO4 )2 ' _chemical_formula_weight 552.06 _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 9.0260(10) _cell_length_b 12.623(2) _cell_length_c 10.6830(10) _cell_angle_alpha 90.00 _cell_angle_beta 113.900(10) _cell_angle_gamma 90.00 _cell_volume 1112.8(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.648 _diffrn_ambient_temperature 298(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 .0000 .0000 .0000 .03322(19) Uani d S 1 . . Ni O1 .3478(3) .3406(2) .0922(3) .0696(7) Uani d D 1 . . O N1 .1795(3) .11752(18) .0019(2) .0399(5) Uani d . 1 . . N N2 .0635(3) -.07110(19) -.1514(3) .0475(6) Uani d . 1 . . N H2A .0853 -.1402 -.1320 .057 Uiso calc R 1 . . H H2B -.0203 -.0661 -.2338 .057 Uiso calc R 1 . . H N3 .2068(3) -.06743(19) .1594(2) .0450(6) Uani d . 1 . . N H3A .1894 -.0718 .2364 .054 Uiso calc R 1 . . H H3B .2231 -.1334 .1355 .054 Uiso calc R 1 . . H C1 .2132(5) .0962(3) -.1195(4) .0661(10) Uani d . 1 . . C H1A .3202 .1229 -.1030 .079 Uiso calc R 1 . . H H1B .1355 .1347 -.1968 .079 Uiso calc R 1 . . H C2 .2054(6) -.0183(3) -.1560(5) .0717(11) Uani d . 1 . . C H2C .2026 -.0251 -.2474 .086 Uiso calc R 1 . . H H2D .3027 -.0534 -.0930 .086 Uiso calc R 1 . . H C3 .3212(4) .1045(3) .1340(4) .0633(9) Uani d . 1 . . C H3C .4166 .1305 .1234 .076 Uiso calc R 1 . . H H3D .3052 .1486 .2019 .076 Uiso calc R 1 . . H C4 .3522(5) -.0024(3) .1854(5) .0775(13) Uani d . 1 . . C H4A .4158 .0004 .2835 .093 Uiso calc R 1 . . H H4B .4174 -.0376 .1446 .093 Uiso calc R 1 . . H C5 .1144(4) .2271(3) -.0080(4) .0623(9) Uani d . 1 . . C H5A .0976 .2407 .0747 .075 Uiso calc R 1 . . H H5B .0086 .2285 -.0837 .075 Uiso calc R 1 . . H C6 .2115(5) .3185(3) -.0272(4) .0701(10) Uani d D 1 . . C H6A .2455 .3015 -.1001 .084 Uiso calc R 1 . . H H6B .1433 .3810 -.0545 .084 Uiso calc R 1 . . H Cl -.2791(7) .3491(5) .0071(5) .0512(11) Uani d PD .50 A 1 Cl O2 -.3952(13) .4190(7) .0207(17) .068(3) Uani d PD .50 A 1 O O3 -.1755(11) .3094(7) .1357(6) .079(3) Uani d PD .50 A 1 O O4 -.3545(12) .2592(6) -.0712(11) .117(4) Uani d PD .50 A 1 O O5 -.1852(10) .4025(6) -.0511(10) .111(3) Uani d PD .50 A 1 O Cl' -.2914(8) .3279(5) .0128(6) .0567(14) Uani d PD .50 B 2 Cl O2' -.4037(18) .4124(10) -.0151(19) .111(6) Uani d PD .50 B 2 O O3' -.3515(17) .2410(8) .0609(19) .205(6) Uani d PD .50 B 2 O O4' -.2909(14) .2925(11) -.1112(8) .122(4) Uani d PD .50 B 2 O O5' -.1399(12) .3495(13) .1173(15) .201(9) Uani d PD .50 B 2 O H1 .417(3) .372(4) .075(2) .110(18) Uiso d 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 .0295(3) .0379(3) .0331(3) .00180(19) .01355(19) -.00067(19) O1 .0707(16) .0752(17) .0666(16) -.0282(14) .0316(14) -.0081(13) N1 .0337(12) .0455(13) .0412(13) -.0011(10) .0160(10) .0023(10) N2 .0505(15) .0484(14) .0488(14) .0003(11) .0254(12) -.0096(11) N3 .0412(13) .0450(14) .0458(13) .0047(11) .0146(11) .0041(11) C1 .078(2) .077(2) .062(2) -.019(2) .0470(19) -.0085(18) C2 .091(3) .068(2) .087(3) -.009(2) .068(3) -.0165(19) C3 .0449(17) .074(2) .056(2) -.0156(17) .0050(15) .0099(17) C4 .050(2) .068(2) .082(3) -.0069(18) -.0062(19) .020(2) C5 .0443(17) .0475(18) .092(3) -.0049(14) .0243(17) -.0018(17) C6 .065(2) .053(2) .084(3) -.0085(18) .021(2) .0076(19) Cl .063(2) .0437(17) .0414(17) .0168(12) .0157(13) -.0030(12) O2 .078(5) .041(4) .115(8) .010(3) .071(5) .002(4) O3 .100(7) .084(5) .037(3) .031(4) .011(3) .008(3) O4 .113(7) .064(5) .129(8) .007(4) .002(5) -.066(6) O5 .127(6) .118(6) .142(6) .040(5) .112(6) .043(5) Cl' .062(2) .055(3) .063(2) .0285(16) .0362(17) .0077(15) O2' .144(9) .093(7) .111(9) .081(7) .068(6) .016(5) O3' .251(15) .126(8) .324(15) .055(9) .205(14) .116(10) O4' .130(8) .178(11) .066(4) .080(7) .048(5) .005(5) O5' .057(5) .239(17) .260(18) -.032(8) .016(8) -.146(13) 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 N2 . 2.122(2) yes Ni N2 3 2.122(2) yes Ni N3 . 2.129(2) yes Ni N3 3 2.129(2) yes Ni N1 3 2.191(2) yes Ni N1 . 2.191(2) yes O1 C6 . 1.395(5) ? N1 C1 . 1.472(4) ? N1 C3 . 1.480(4) ? N1 C5 . 1.490(4) ? N2 C2 . 1.462(4) ? N3 C4 . 1.475(4) ? C1 C2 . 1.492(5) ? C3 C4 . 1.441(5) ? C5 C6 . 1.512(5) ? Cl O3 . 1.404(4) ? Cl O5 . 1.409(5) ? Cl O4 . 1.410(4) ? Cl O2 . 1.422(5) ? Cl' O5' . 1.398(5) ? Cl' O4' . 1.400(5) ? Cl' O3' . 1.410(5) ? Cl' O2' . 1.417(5) ?