#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/03/2200354.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_2200354 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m198 _journal_page_last m200 _publ_section_title ; A tetranuclear copper complex [Cu~4~(\m~3~OH)~2~(\m~2~OH)~2~(phen)~4~(H~2~O)~2~](NO~3~)~4~.2H~2~O ; loop_ _publ_author_name 'Chuanpeng Cui' 'Jingcao Dai' 'Limin Wu' 'Wenxin Du' 'Xintao Wu' _chemical_name_common '[Cu(OH)~4~(C~12~H~8~N~2)~4~(H~2~O)~4~(NO~3~)~4~]' _chemical_formula_moiety 'C48 H32 Cu4 N8 O6 4+, 4N1 O3 1-, 2H2 O1' _chemical_formula_sum 'C48 H36 Cu4 N12 O20' _chemical_formula_iupac '[Cu4 (O H)4 (C10 H8 N2)4 (H2 O)2] (N O3)4, 2H2 O' _chemical_formula_weight 1355.04 _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 10.15040(10) _cell_length_b 11.9299(3) _cell_length_c 12.63370(10) _cell_angle_alpha 111.0730(10) _cell_angle_beta 90.906(2) _cell_angle_gamma 111.218(2) _cell_volume 1311.91(4) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.715 _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 Cu1 -.07137(8) -.20032(7) -.22381(7) .0364(3) Uani d . 1 . . Cu Cu2 -.14418(8) -.00019(7) -.05315(7) .0344(3) Uani d . 1 . . Cu N1 -.2437(5) .0087(5) .0859(4) .0319(13) Uani d . 1 . . N N4 .0184(6) -.2146(5) -.3673(5) .0385(14) Uani d . 1 . . N N2 -.2270(5) .1286(5) -.0570(5) .0345(14) Uani d . 1 . . N N3 -.0024(5) -.3416(5) -.2306(5) .0317(13) Uani d . 1 . . N N5 -.3649(8) -.1851(10) -.4818(7) .075(2) Uani d . 1 . . N N6 -.2649(9) -.3516(6) .0738(7) .0555(18) Uani d . 1 . . N O1 -.2986(5) -.3374(4) -.3010(4) .0545(15) Uani d . 1 . . O O2 -.1000(4) -.0444(4) -.2066(3) .0375(12) Uani d . 1 . . O H2A -.0943 -.0029 -.2572 .045 Uiso calc R 1 . . H O3 -.0799(7) -.1384(6) -.0574(5) .0357(15) Uani d . 1 . . O O4 -.3005(7) -.0855(6) -.3920(6) .0792(19) Uani d . 1 . . O O5 -.3808(9) -.2949(8) -.4920(6) .122(3) Uani d . 1 . . O O6 -.4296(9) -.1768(8) -.5602(7) .151(4) Uani d . 1 . . O O7 -.3077(7) -.3558(6) -.0207(6) .095(2) Uani d . 1 . . O O8 -.3485(7) -.3906(7) .1331(7) .109(3) Uani d . 1 . . O O9 -.1363(7) -.3044(6) .1056(6) .095(2) Uani d . 1 . . O O10 -.4166(6) -.5632(5) -.2601(5) .0904(19) Uani d . 1 . . O C15 .1308(9) -.5131(8) -.2544(8) .057(3) Uani d . 1 . . C C7 -.3895(7) .2288(6) .0337(6) .0382(18) Uani d . 1 . . C C2 -.3346(8) -.0450(7) .2428(7) .045(2) Uani d . 1 . . C C9 -.2824(8) .2743(7) -.1227(8) .046(2) Uani d . 1 . . C C1 -.2501(7) -.0531(7) .1566(6) .0387(18) Uani d . 1 . . C C22 .0276(9) -.1505(8) -.4352(7) .057(2) Uani d . 1 . . C C20 .1858(9) -.2381(9) -.5420(8) .065(3) Uani d . 1 . . C C8 -.3689(8) .2925(7) -.0442(7) .046(2) Uani d . 1 . . C C14 .0467(8) -.4945(7) -.1714(8) .051(2) Uani d . 1 . . C C18 .2473(9) -.3962(8) -.4876(7) .063(3) Uani d . 1 . . C H10A .3038 -.4072 -.5446 .076 Uiso calc R 1 . . H C19 .1765(7) -.3100(7) -.4740(7) .047(2) Uani d . 1 . . C C16 .1477(7) -.4499(7) -.3311(7) .0429(19) Uani d . 1 . . C C17 .2339(10) -.4609(10) -.4204(9) .066(3) Uani d . 1 . . C C21 .1112(9) -.1581(8) -.5222(7) .070(3) Uani d . 1 . . C H14A .1166 -.1095 -.5665 .084 Uiso calc R 1 . . H C13 -.0180(8) -.4048(7) -.1621(7) .043(2) Uani d . 1 . . C C6 -.4797(7) .2402(7) .1211(7) .043(2) Uani d . 1 . . C C3 -.4167(8) .0293(7) .2580(7) .048(2) Uani d . 1 . . C C10 -.2136(8) .1898(7) -.1279(7) .0428(19) Uani d . 1 . . C C4 -.4121(6) .0963(6) .1830(6) .0357(17) Uani d . 1 . . C C5 -.4882(8) .1784(7) .1930(7) .042(2) Uani d . 1 . . C C24 .0779(7) -.3640(6) -.3145(6) .0346(17) Uani d . 1 . . C C23 .0900(7) -.2957(6) -.3879(6) .0369(18) Uani d . 1 . . C C12 -.3248(6) .0821(6) .0997(6) .0333(17) Uani d . 1 . . C C11 -.3131(7) .1469(6) .0234(6) .0328(17) Uani d . 1 . . C H13 -.342(6) -.091(6) .286(5) .04(2) Uiso d . 1 . . H H12 -.143(6) .185(5) -.171(5) .023(17) Uiso d . 1 . . H H11 -.482(7) .027(7) .317(6) .07(2) Uiso d . 1 . . H H10 -.416(6) .340(6) -.041(5) .04(2) Uiso d . 1 . . H H9 -.540(6) .189(6) .247(6) .04(2) Uiso d . 1 . . H H8 .262(8) -.244(7) -.594(7) .10(3) Uiso d . 1 . . H H6 -.072(6) -.393(6) -.100(5) .05(2) Uiso d . 1 . . H H5 .033(6) -.531(6) -.115(5) .04(2) Uiso d . 1 . . H H4 -.269(6) .312(5) -.170(5) .018(17) Uiso d . 1 . . H H3 -.023(6) -.097(5) -.422(5) .034(19) Uiso d . 1 . . H H2 -.527(7) .306(7) .128(6) .08(3) Uiso d . 1 . . H H1 .169(10) -.570(9) -.263(8) .12(4) Uiso d . 1 . . H H17 -.127(8) -.180(7) -.051(8) .05(3) Uiso d . 1 . . H H16 -.194(8) -.118(7) .151(6) .09(3) Uiso d . 1 . . H H15 .262(7) -.502(6) -.414(6) .03(2) Uiso 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 Cu1 .0417(6) .0350(5) .0389(6) .0226(4) .0178(4) .0138(4) Cu2 .0365(6) .0374(5) .0378(6) .0230(4) .0156(4) .0152(4) N1 .031(3) .034(3) .031(3) .015(3) .008(3) .010(3) N4 .044(4) .037(3) .039(4) .018(3) .017(3) .017(3) N2 .038(4) .035(3) .039(4) .021(3) .015(3) .016(3) N3 .029(3) .029(3) .037(4) .013(3) .010(3) .010(3) N5 .058(5) .115(8) .063(6) .031(6) .010(5) .051(6) N6 .065(6) .045(4) .068(5) .025(4) .015(5) .031(4) O1 .041(3) .047(3) .065(4) .019(3) .005(3) .010(3) O2 .060(3) .041(3) .031(3) .034(2) .024(2) .021(2) O3 .039(4) .036(3) .041(3) .021(3) .020(3) .017(3) O4 .080(5) .098(5) .064(4) .032(4) .012(4) .040(4) O5 .160(7) .118(6) .103(6) .090(6) -.008(5) .026(5) O6 .169(8) .154(7) .110(7) .013(6) -.035(6) .083(6) O7 .099(5) .097(5) .089(5) .034(4) .001(4) .042(4) O8 .088(5) .146(6) .151(7) .058(5) .080(5) .107(6) O9 .057(4) .101(5) .145(7) .030(4) .010(4) .069(5) O10 .108(5) .078(4) .084(5) .032(4) .042(4) .033(4) C15 .045(5) .042(5) .075(7) .026(4) .000(5) .004(5) C7 .028(4) .030(4) .046(5) .013(3) .001(3) .002(4) C2 .045(5) .044(5) .048(5) .014(4) .016(4) .025(4) C9 .052(5) .042(5) .056(6) .025(4) .009(4) .026(4) C1 .035(5) .036(4) .041(5) .010(4) .009(4) .015(4) C22 .067(6) .055(6) .053(6) .028(5) .029(5) .022(5) C20 .055(6) .069(6) .055(6) .023(5) .032(5) .007(5) C8 .047(5) .045(5) .056(6) .028(4) .010(4) .023(4) C14 .046(5) .046(5) .060(6) .020(4) .008(4) .018(5) C18 .067(6) .076(6) .049(6) .044(5) .034(5) .010(5) C19 .043(5) .048(5) .038(5) .016(4) .015(4) .007(4) C16 .034(5) .040(5) .049(5) .020(4) .008(4) .006(4) C17 .052(6) .066(7) .070(8) .040(6) .007(5) -.001(6) C21 .091(7) .071(6) .050(6) .024(6) .023(5) .033(5) C13 .036(5) .039(5) .057(6) .018(4) .017(4) .017(4) C6 .037(5) .047(5) .044(5) .028(4) .007(4) .003(4) C3 .034(5) .050(5) .041(5) .005(4) .017(4) .010(4) C10 .033(5) .045(5) .052(5) .017(4) .010(4) .018(4) C4 .025(4) .045(4) .030(4) .010(3) .012(3) .010(4) C5 .034(5) .042(5) .044(5) .021(4) .017(4) .005(4) C24 .029(4) .031(4) .036(4) .014(3) .010(3) .003(3) C23 .031(4) .034(4) .033(4) .009(3) .007(3) .002(3) C12 .023(4) .031(4) .033(4) .009(3) .005(3) .001(3) C11 .025(4) .032(4) .034(4) .010(3) .001(3) .006(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 O2 . 1.922(4) yes Cu1 O3 . 1.977(6) yes Cu1 N4 . 2.022(6) yes Cu1 N3 . 2.022(5) yes Cu1 O1 . 2.235(4) yes Cu1 Cu2 . 2.9191(10) yes Cu2 O2 . 1.924(4) yes Cu2 O3 . 1.966(6) yes Cu2 N2 . 2.013(5) yes Cu2 N1 . 2.029(5) yes Cu2 O3 2 2.318(6) yes N1 C1 . 1.337(8) ? N1 C12 . 1.375(7) ? N4 C22 . 1.323(9) ? N4 C23 . 1.366(8) ? N2 C10 . 1.326(9) ? N2 C11 . 1.360(8) ? N3 C13 . 1.316(9) ? N3 C24 . 1.357(8) ? N5 O5 . 1.218(9) ? N5 O6 . 1.233(8) ? N5 O4 . 1.253(9) ? N6 O9 . 1.213(7) ? N6 O8 . 1.217(9) ? N6 O7 . 1.241(8) ? O2 H2A . .9300 ? O3 Cu2 2 2.318(6) yes O3 H17 . .58(7) ? C15 C14 . 1.369(11) ? C15 C16 . 1.405(11) ? C15 H1 . .87(8) ? C7 C8 . 1.421(10) ? C7 C11 . 1.425(8) ? C7 C6 . 1.446(10) ? C2 C3 . 1.392(10) ? C2 C1 . 1.394(10) ? C2 H13 . .89(6) ? C9 C8 . 1.345(11) ? C9 C10 . 1.404(9) ? C9 H4 . .85(5) ? C1 H16 . 1.10(7) ? C22 C21 . 1.396(11) ? C22 H3 . .93(5) ? C20 C21 . 1.379(11) ? C20 C19 . 1.399(11) ? C20 H8 . 1.02(8) ? C8 H10 . .85(5) ? C14 C13 . 1.418(9) ? C14 H5 . .96(6) ? C18 C17 . 1.317(13) ? C18 C19 . 1.420(10) ? C18 H10A . .9300 ? C19 C23 . 1.411(9) ? C16 C24 . 1.404(8) ? C16 C17 . 1.435(13) ? C17 H15 . .68(5) ? C21 H14A . .9300 ? C13 H6 . .97(6) ? C6 C5 . 1.347(10) ? C6 H2 . 1.04(7) ? C3 C4 . 1.435(10) ? C3 H11 . 1.01(7) ? C10 H12 . .91(5) ? C4 C12 . 1.389(9) ? C4 C5 . 1.426(9) ? C5 H9 . .87(6) ? C24 C23 . 1.419(9) ? C12 C11 . 1.420(9) ? _cod_database_code 2200354