#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011017.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_2011017 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 661 _journal_page_last 663 _publ_section_title ; Tris(ethylenediamine)cobalt(III) oxolato perchlorate dihydrate ; _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 'Cai, Jiwen' ' Zhang, Yufei' 'Hu, Xiaopeng' 'Feng, Xiaolong' _chemical_name_common '[Co(en)~3~](C~2~O~4~)(ClO~4~)(H~2~O)~2~' _chemical_formula_moiety 'C6 H24 Co N6, C2 O4, Cl O4, 2(H2 O)' _chemical_formula_sum 'C8 H28 Cl Co N6 O10' _chemical_formula_iupac '[Co (C2 H8 N2 )3] (C2 O4) (Cl O4 ), 2H2 O' _chemical_formula_weight 462.74 _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 12.5502(7) _cell_length_b 9.5832(5) _cell_length_c 15.3950(8) _cell_angle_alpha 90.00 _cell_angle_beta 95.7340(10) _cell_angle_gamma 90.00 _cell_volume 1842.31(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.668 _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 Co1 .204189(19) .25769(2) .069605(15) .02170(9) Uani d . 1 . . Co Cl .62348(5) .13933(7) .21236(4) .05170(17) Uani d . 1 . . Cl C1 .29927(19) -.0104(2) .07421(14) .0383(5) Uani d . 1 . . C H1C .3001 -.1034 .0991 .046 Uiso calc R 1 . . H H1D .3717 .0139 .0630 .046 Uiso calc R 1 . . H C2 .22575(18) -.0056(2) -.00915(13) .0352(5) Uani d . 1 . . C H2C .2560 -.0587 -.0544 .042 Uiso calc R 1 . . H H2D .1566 -.0453 -.0001 .042 Uiso calc R 1 . . H C3 .25658(18) .4870(3) -.03350(15) .0415(5) Uani d . 1 . . C H3C .2414 .5835 -.0492 .050 Uiso calc R 1 . . H H3D .2775 .4385 -.0844 .050 Uiso calc R 1 . . H C4 .34462(18) .4789(2) .04016(16) .0417(5) Uani d . 1 . . C H4C .4121 .5083 .0204 .050 Uiso calc R 1 . . H H4D .3286 .5392 .0878 .050 Uiso calc R 1 . . H C5 .08770(17) .3098(2) .21409(13) .0340(5) Uani d . 1 . . C H5C .0646 .3791 .2541 .041 Uiso calc R 1 . . H H5D .0991 .2222 .2452 .041 Uiso calc R 1 . . H C6 .00432(16) .2921(2) .13724(13) .0312(4) Uani d . 1 . . C H6C -.0589 .2467 .1554 .037 Uiso calc R 1 . . H H6D -.0164 .3823 .1123 .037 Uiso calc R 1 . . H C7 -.06625(15) .1440(2) -.16222(12) .0266(4) Uani d . 1 . . C C8 -.10735(16) .2912(2) -.14048(12) .0267(4) Uani d . 1 . . C N1 .25802(14) .09149(17) .13512(10) .0310(4) Uani d . 1 . . N H1A .3107 .1161 .1762 .037 Uiso calc R 1 . . H H1B .2049 .0525 .1619 .037 Uiso calc R 1 . . H N2 .21358(14) .14248(17) -.03524(10) .0296(4) Uani d . 1 . . N H2A .1539 .1533 -.0722 .035 Uiso calc R 1 . . H H2B .2701 .1695 -.0628 .035 Uiso calc R 1 . . H N3 .16109(13) .42020(17) -.00236(10) .0285(3) Uani d . 1 . . N H3A .1158 .3935 -.0484 .034 Uiso calc R 1 . . H H3B .1268 .4818 .0291 .034 Uiso calc R 1 . . H N4 .35136(13) .33129(18) .06955(12) .0339(4) Uani d . 1 . . N H4A .3858 .3260 .1236 .041 Uiso calc R 1 . . H H4B .3880 .2806 .0333 .041 Uiso calc R 1 . . H N5 .18740(13) .35532(17) .17921(10) .0278(3) Uani d . 1 . . N H5A .2438 .3368 .2183 .033 Uiso calc R 1 . . H H5B .1852 .4480 .1698 .033 Uiso calc R 1 . . H N6 .05353(13) .20486(17) .07223(10) .0265(3) Uani d . 1 . . N H6A .0180 .2172 .0190 .032 Uiso calc R 1 . . H H6B .0491 .1142 .0866 .032 Uiso calc R 1 . . H O1 -.10277(12) .08980(16) -.23318(9) .0408(4) Uani d . 1 . . O O2 -.00388(12) .08533(14) -.10582(9) .0359(3) Uani d . 1 . . O O3 -.05980(12) .35217(15) -.07590(9) .0389(4) Uani d . 1 . . O O4 -.18755(12) .33671(15) -.18644(10) .0395(4) Uani d . 1 . . O O5 .6656(4) .2351(3) .1580(3) .172(2) Uani d . 1 . . O O6 .6814(3) .0136(3) .21203(19) .1154(11) Uani d . 1 . . O O7 .5180(3) .1149(4) .1808(2) .1477(15) Uani d . 1 . . O O8 .6278(3) .1933(4) .29642(16) .1218(12) Uani d . 1 . . O OW1 .07009(19) -.2845(2) -.40327(14) .0707(6) Uani d . 1 . . O HW1 .0632 -.2035 -.3689 .085 Uiso d R 1 . . H HW2 .0677 -.3566 -.3723 .085 Uiso d R 1 . . H OW2 .0709(2) -.0522(3) -.30038(16) .0898(8) Uani d . 1 . . O HW3 .0197 -.0122 -.2706 .108 Uiso d R 1 . . H HW4 .1327 -.0195 -.2665 .108 Uiso d R 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 Co1 .02281(15) .02197(14) .01947(14) -.00003(9) -.00213(9) -.00024(9) Cl .0584(4) .0520(4) .0464(3) -.0021(3) .0138(3) -.0093(3) C1 .0417(12) .0327(11) .0396(11) .0117(9) -.0005(9) -.0012(9) C2 .0446(12) .0293(11) .0315(10) .0032(9) .0034(9) -.0065(8) C3 .0417(13) .0384(12) .0459(13) -.0016(9) .0110(10) .0133(10) C4 .0328(11) .0360(12) .0573(14) -.0091(9) .0088(10) .0003(10) C5 .0381(12) .0385(12) .0257(9) -.0023(9) .0044(8) -.0053(9) C6 .0262(10) .0343(11) .0331(11) .0021(8) .0032(8) -.0021(8) C7 .0248(9) .0259(10) .0282(9) -.0029(7) -.0014(7) -.0002(8) C8 .0298(10) .0249(9) .0247(9) -.0007(8) -.0009(8) .0014(7) N1 .0344(9) .0298(9) .0273(8) .0015(7) -.0046(7) -.0001(7) N2 .0322(9) .0323(9) .0236(8) .0015(7) -.0003(6) -.0018(7) N3 .0320(9) .0265(8) .0266(8) -.0003(7) .0009(7) .0027(6) N4 .0272(9) .0360(10) .0379(9) -.0019(7) -.0003(7) -.0003(8) N5 .0294(8) .0276(8) .0251(8) -.0003(7) -.0038(6) -.0019(6) N6 .0278(8) .0258(8) .0249(8) -.0023(6) -.0023(6) .0008(6) O1 .0438(9) .0391(9) .0362(8) .0073(7) -.0125(7) -.0149(7) O2 .0419(8) .0279(7) .0350(8) .0031(6) -.0101(6) .0037(6) O3 .0442(9) .0329(8) .0359(8) .0079(6) -.0137(7) -.0119(6) O4 .0447(9) .0338(8) .0365(8) .0107(7) -.0135(7) -.0032(6) O5 .268(6) .083(2) .190(4) -.022(2) .150(4) .016(2) O6 .148(3) .0859(19) .112(2) .0424(18) .0125(19) -.0161(16) O7 .102(2) .161(3) .164(3) -.032(2) -.065(2) .007(2) O8 .132(3) .169(3) .0617(15) .047(2) -.0032(16) -.0489(18) OW1 .0858(16) .0592(12) .0736(14) .0006(11) .0402(12) .0032(10) OW2 .0829(16) .0863(18) .1072(17) -.0126(13) .0440(13) -.0409(15) 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 Co1 N3 . 1.9560(15) no Co1 N5 . 1.9590(16) no Co1 N6 . 1.9617(16) no Co1 N1 . 1.9683(16) no Co1 N2 . 1.9688(16) no Co1 N4 . 1.9772(17) no Cl O5 . 1.382(3) no Cl O7 . 1.384(3) no Cl O8 . 1.390(2) no Cl O6 . 1.407(3) no C1 N1 . 1.483(3) no C1 C2 . 1.505(3) no C2 N2 . 1.479(3) no C3 N3 . 1.480(3) no C3 C4 . 1.504(3) no C4 N4 . 1.485(3) no C5 N5 . 1.476(3) no C5 C6 . 1.509(3) no C6 N6 . 1.485(3) no C7 O2 . 1.244(2) no C7 O1 . 1.254(2) no C7 C8 . 1.551(3) no C8 O4 . 1.249(2) no C8 O3 . 1.252(2) no