#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011348.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_2011348 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e374 _journal_page_last e375 _publ_section_title ; catena-Poly[[[bis(perchlorato-O)(1,10-phenanthroline-N,N')copper(II)]-\m-4,4'- bipyridine-N:N'] monohydrate] ; loop_ _publ_author_name 'Tong, Ming-Liang' 'Chen, Xiao-Ming' 'Ng, Seik Weng' _chemical_formula_moiety 'C22 H6 Cl2 Cu N4 O8, H2 O' _chemical_formula_sum 'C22 H18 Cl2 Cu N4 O9' _chemical_formula_iupac '[Cu (C12 H8 N2) (C10 H8 N2) (Cl O4)2], H2 O' _chemical_formula_weight 616.84 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 12.5530(10) _cell_length_b 14.4169(9) _cell_length_c 13.2205(9) _cell_angle_alpha 90.00 _cell_angle_beta 94.377(7) _cell_angle_gamma 90.00 _cell_volume 2385.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.717 _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 Cu1 .65192(6) .28804(5) -.05341(5) .0354(2) Uani d . 1 . . Cu Cl1 .37450(10) .28470(10) -.08190(10) .0545(5) Uani d D 1 . . Cl Cl2 .92690(10) .31410(10) -.17290(10) .0414(4) Uani d D 1 . . Cl O1 .4694(3) .2999(3) -.0172(3) .0590(10) Uani d D 1 . . O O2 .2859(5) .3216(6) -.0384(6) .128(3) Uani d D 1 . . O O3 .3870(6) .3170(9) -.1773(5) .195(6) Uani d D 1 . . O O4 .3615(8) .1882(4) -.0906(8) .161(4) Uani d D 1 . . O O5 .8551(4) .2691(4) -.1112(4) .073(2) Uani d D 1 . . O O6 .9684(5) .3926(3) -.1192(5) .087(2) Uani d D 1 . . O O7 1.0114(5) .2548(4) -.1901(5) .100(2) Uani d D 1 . . O O8 .8710(5) .3421(8) -.2629(5) .150(4) Uani d D 1 . . O O1W .3530(10) .0485(9) .0770(10) .237(6) Uani d . 1 . . O N1 .6253(4) .2262(3) -.1882(3) .0340(10) Uani d . 1 . . N N2 .6331(4) .4039(3) -.1398(3) .0350(10) Uani d . 1 . . N N3 .7026(4) .3591(3) .0719(3) .0350(10) Uani d . 1 . . N N4 .8234(4) .6701(3) .4719(3) .0370(10) Uani d . 1 . . N C1 .6174(5) .2871(4) -.2655(4) .0360(10) Uani d . 1 . . C C2 .6203(5) .1362(4) -.2097(5) .046(2) Uani d . 1 . . C C3 .6071(5) .1035(5) -.3084(6) .057(2) Uani d . 1 . . C C4 .6001(6) .1642(5) -.3869(5) .057(2) Uani d . 1 . . C C5 .6050(5) .2602(5) -.3676(5) .045(2) Uani d . 1 . . C C6 .5973(6) .3303(7) -.4448(5) .066(2) Uani d . 1 . . C C7 .6010(6) .4192(6) -.4196(5) .062(2) Uani d . 1 . . C C8 .6118(5) .4494(4) -.3160(5) .044(2) Uani d . 1 . . C C9 .6131(5) .5428(5) -.2833(6) .057(2) Uani d . 1 . . C C10 .6220(6) .5637(5) -.1839(6) .057(2) Uani d . 1 . . C C11 .6322(5) .4924(4) -.1137(5) .047(2) Uani d . 1 . . C C12 .6215(4) .3823(4) -.2398(4) .0330(10) Uani d . 1 . . C C13 .6464(5) .3570(4) .1532(4) .0400(10) Uani d . 1 . . C C14 .6732(5) .4092(4) .2372(4) .0390(10) Uani d . 1 . . C C15 .7589(4) .4688(4) .2402(4) .0340(10) Uani d . 1 . . C C16 .8191(5) .4682(4) .1563(4) .041(2) Uani d . 1 . . C C17 .7897(5) .4130(4) .0754(5) .044(2) Uani d . 1 . . C C18 .7836(5) .5347(4) .3250(4) .0340(10) Uani d . 1 . . C C19 .7010(5) .5811(4) .3667(4) .0390(10) Uani d . 1 . . C C20 .7234(5) .6478(4) .4381(4) .042(2) Uani d . 1 . . C C21 .9038(5) .6229(4) .4329(5) .046(2) Uani d . 1 . . C C22 .8853(5) .5563(4) .3614(5) .048(2) Uani d . 1 . . C H1W1 .3700 .0965 .0364 .050 Uiso d . 1 . . H H1W2 .2991 .0760 .1074 .050 Uiso d . 1 . . H H2 .6260 .0936 -.1567 .055 Uiso d R 1 . . H H3 .6027 .0401 -.3208 .069 Uiso d R 1 . . H H4 .5923 .1426 -.4533 .068 Uiso d R 1 . . H H6 .5898 .3132 -.5128 .079 Uiso d R 1 . . H H7 .5964 .4636 -.4708 .074 Uiso d R 1 . . H H9 .6079 .5903 -.3310 .068 Uiso d R 1 . . H H10 .6215 .6252 -.1625 .069 Uiso d R 1 . . H H11 .6384 .5074 -.0451 .057 Uiso d R 1 . . H H13 .5869 .3186 .1528 .048 Uiso d R 1 . . H H14 .6330 .4047 .2932 .047 Uiso d R 1 . . H H16 .8795 .5055 .1554 .050 Uiso d R 1 . . H H17 .8318 .4127 .0205 .053 Uiso d R 1 . . H H19 .6304 .5669 .3460 .046 Uiso d R 1 . . H H20 .6669 .6791 .4645 .051 Uiso d R 1 . . H H21 .9740 .6363 .4559 .055 Uiso d R 1 . . H H22 .9426 .5250 .3366 .058 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 Cu1 .0530(5) .0264(4) .0261(4) -.0060(3) -.0008(3) .0007(3) Cl1 .0446(9) .0650(10) .0540(10) .0032(8) -.0010(10) .0036(9) Cl2 .0442(9) .0432(9) .0379(8) -.0048(7) .0099(6) .0008(6) O1 .044(3) .078(3) .054(3) -.004(2) .000(2) .000(3) O2 .056(4) .198(8) .130(6) .026(4) .016(4) -.041(6) O3 .085(5) .39(2) .103(6) .001(7) -.013(4) .137(8) O4 .169(8) .096(6) .200(10) -.024(5) -.079(7) -.040(6) O5 .074(4) .068(3) .081(4) -.021(3) .036(3) .009(3) O6 .100(5) .050(3) .112(5) -.027(3) .024(4) -.011(3) O7 .098(5) .081(4) .127(6) .030(4) .059(4) -.008(4) O8 .094(5) .290(10) .063(4) -.021(6) -.018(4) .068(6) O1W .220(10) .180(10) .32(2) .012(9) .080(10) .020(10) N1 .041(3) .029(3) .031(2) -.006(2) .001(2) -.003(2) N2 .041(3) .030(3) .034(3) -.004(2) .002(2) .000(2) N3 .042(3) .036(3) .027(2) -.007(2) .005(2) -.003(2) N4 .051(3) .031(3) .030(3) -.001(2) -.002(2) -.005(2) C1 .035(3) .042(3) .031(3) .000(3) .005(2) .002(3) C2 .049(4) .034(3) .054(4) -.008(3) -.001(3) -.009(3) C3 .060(5) .050(4) .061(5) -.012(3) .003(4) -.024(4) C4 .061(5) .072(5) .038(4) -.008(4) .002(3) -.024(4) C5 .037(4) .062(4) .037(3) -.001(3) -.001(3) -.006(3) C6 .073(5) .098(7) .027(4) .008(5) -.001(3) -.001(4) C7 .065(5) .086(6) .035(4) .007(4) .002(3) .022(4) C8 .034(3) .046(4) .050(4) .005(3) .005(3) .017(3) C9 .059(4) .044(4) .068(5) .007(3) .009(4) .028(4) C10 .062(5) .032(4) .078(6) .001(3) .006(4) .004(4) C11 .051(4) .033(3) .058(4) -.004(3) .005(3) -.002(3) C12 .026(3) .041(3) .035(3) .000(2) .009(2) .006(3) C13 .045(4) .046(4) .028(3) -.015(3) .003(3) -.002(3) C14 .042(3) .049(4) .026(3) -.012(3) .007(2) -.006(3) C15 .035(3) .036(3) .031(3) -.001(3) .000(2) -.002(2) C16 .034(3) .047(4) .044(3) -.013(3) .008(3) -.011(3) C17 .038(4) .053(4) .042(4) -.009(3) .011(3) -.008(3) C18 .042(3) .030(3) .030(3) -.004(3) .002(2) -.004(2) C19 .037(3) .042(3) .037(3) -.004(3) .004(3) -.006(3) C20 .049(4) .041(3) .038(3) .003(3) .008(3) -.008(3) C21 .039(4) .044(4) .051(4) .007(3) -.012(3) -.015(3) C22 .042(4) .048(4) .054(4) .008(3) -.004(3) -.020(3) 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 . 1.998(4) yes Cu1 N2 . 2.028(5) yes Cu1 N3 . 2.009(4) yes Cu1 N4 2_645 2.025(5) yes Cu1 O1 . 2.382(4) yes Cu1 O5 . 2.731(5) yes Cl1 O3 . 1.365(6) no Cl1 O2 . 1.395(5) no Cl1 O4 . 1.404(6) no Cl1 O1 . 1.430(4) no Cl2 O8 . 1.393(5) no Cl2 O7 . 1.394(5) no Cl2 O6 . 1.415(5) no Cl2 O5 . 1.418(4) no N1 C2 . 1.329(7) no N1 C1 . 1.345(7) no N2 C11 . 1.322(7) no N2 C12 . 1.355(7) no N3 C13 . 1.331(7) no N3 C17 . 1.339(7) no N4 C20 . 1.339(8) no N4 C21 . 1.351(8) no C1 C5 . 1.402(8) no C1 C12 . 1.415(8) no C2 C3 . 1.385(9) no C3 C4 . 1.360(10) no C4 C5 . 1.410(10) no C5 C6 . 1.430(10) no C6 C7 . 1.330(10) no C7 C8 . 1.430(10) no C8 C12 . 1.395(8) no C8 C9 . 1.410(10) no C9 C10 . 1.350(10) no C10 C11 . 1.384(9) no C13 C14 . 1.361(8) no C14 C15 . 1.374(8) no C15 C16 . 1.389(8) no C15 C18 . 1.484(7) no C16 C17 . 1.361(8) no C18 C22 . 1.366(8) no C18 C19 . 1.384(8) no C19 C20 . 1.361(8) no C21 C22 . 1.355(8) no O1W H1W1 . .90 no O1W H1W2 . .90 no C2 H2 . .9300 no C3 H3 . .9300 no C4 H4 . .9300 no C6 H6 . .9300 no C7 H7 . .9300 no C9 H9 . .9300 no C10 H10 . .9301 no C11 H11 . .9299 no C13 H13 . .9301 no C14 H14 . .9299 no C16 H16 . .9301 no C17 H17 . .9300 no C19 H19 . .9299 no C20 H20 . .9300 no C21 H21 . .9300 no C22 H22 . .9300 no