data_2008509 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 730 _journal_page_last 733 _publ_section_title ; A copper(II) dimer: aqua(2,2'-bipyrimidine- N,N')(perchlorato)bis{[2,6-bis(2-pyr triperchlorate ; loop_ _publ_author_name 'Francese, Giancarlo' 'Schmalle, Helmut W.' 'Decurtins, Silvio' _chemical_formula_moiety 'C38 H30 Cl Cu2 N10 O5 3+, 3ClO4 -' _chemical_formula_sum 'C38 H30 Cl4 Cu2 N10 O17' _chemical_formula_iupac '[Cu2 (C8 H6 N4 )(C15 H11 N3 )2 (H2 O)(ClO4 )](ClO4 )3 ' _chemical_formula_weight 1167.60 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 21.797(4) _cell_length_b 17.904(4) _cell_length_c 12.497(2) _cell_angle_alpha 90.00 _cell_angle_beta 112.59(3) _cell_angle_gamma 90.00 _cell_volume 4502.8(15) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.722 _diffrn_ambient_temperature 296(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 .08960(2) .23593(3) .13255(4) .04556(15) Uani d . 1 . . Cu Cl1 .31030(5) .10765(6) .50821(9) .0617(3) Uani d . 1 . . Cl O1 .28364(16) .14900(18) .5788(3) .0732(9) Uani d . 1 . . O O2A .2879(4) .1438(5) .4005(5) .117(2) Uani d P .690(4) A 1 O O4A .2913(5) .0342(3) .5015(9) .135(3) Uani d P .690(4) A 1 O O3A .3790(3) .1152(4) .5619(7) .119(2) Uani d P .690(4) A 1 O O2B .2551(8) .0772(12) .4108(11) .117(2) Uani d P .310(4) A 2 O O3B .3528(12) .1374(8) .456(2) .135(3) Uani d P .310(4) A 2 O O4B .3420(6) .0391(11) .5621(15) .119(2) Uani d P .310(4) A 2 O Cl2 .45774(10) .17811(12) .16696(18) .0579(5) Uani d P .50 . . Cl O5 .4111(5) .1150(4) .1137(6) .106(3) Uani d P .50 . . O O6 .4350(8) .2420(7) .0957(13) .079(3) Uani d P .50 . . O O7 .5227(6) .1646(8) .1844(14) .140(6) Uani d P .50 . . O O8 .4518(6) .1940(6) .2750(8) .084(3) Uani d P .50 . . O O15 .4320(6) .2734(6) .0740(9) .072(3) Uani d PD .50 . . O H151 .463(4) .241(4) .104(11) .086 Uiso d PD .50 . . H H152 .450(5) .316(3) .102(9) .086 Uiso d PD .50 . . H Cl3 .5000 .44709(15) .2500 .1335(11) Uani d S 1 . . Cl O9 .5000 .5233(5) .2500 .253(7) Uani d S 1 . . O O10 .4929(5) .4220(4) .3389(7) .214(4) Uani d . 1 . . O O11 .4225(7) .4210(9) .1948(16) .207(7) Uani d P .50 . . O N1 .08849(13) .21010(16) .3144(2) .0413(6) Uani d . 1 . . N C2 .02682(15) .21185(18) .3093(3) .0367(7) Uani d . 1 . . C N3 .00810(13) .21184(16) .3994(2) .0420(6) Uani d . 1 . . N C4 .05723(19) .2059(2) .5041(3) .0542(9) Uani d . 1 . . C H4 .0468 .2057 .5697 .065 Uiso calc R 1 . . H C5 .12227(19) .2003(2) .5171(3) .0573(10) Uani d . 1 . . C H5 .1558 .1944 .5900 .069 Uiso calc R 1 . . H C6 .13657(17) .2036(2) .4192(3) .0523(9) Uani d . 1 . . C H6 .1806 .2012 .4263 .063 Uiso calc R 1 . . H N11 .17855(14) .26477(18) .1481(2) .0437(6) Uani d . 1 . . N C21 .22023(16) .2108(2) .1434(3) .0463(8) Uani d . 1 . . C C31 .28289(18) .2304(3) .1497(3) .0605(11) Uani d . 1 . . C H31 .3132 .1939 .1495 .073 Uiso calc R 1 . . H C41 .29950(18) .3052(3) .1562(4) .0645(12) Uani d . 1 . . C H41 .3415 .3189 .1605 .077 Uiso calc R 1 . . H C51 .25485(19) .3602(3) .1566(3) .0589(10) Uani d . 1 . . C H51 .2657 .4106 .1587 .071 Uiso calc R 1 . . H C61 .19329(17) .3374(2) .1537(3) .0476(8) Uani d . 1 . . C N22 .12753(15) .13447(19) .1239(3) .0530(8) Uani d . 1 . . N C12 .19122(18) .1364(2) .1295(3) .0496(9) Uani d . 1 . . C C32 .0968(2) .0689(3) .1127(4) .0704(12) Uani d . 1 . . C H32 .0537 .0678 .1106 .084 Uiso calc R 1 . . H C42 .1265(3) .0032(3) .1042(5) .0830(15) Uani d . 1 . . C H42 .1043 -.0420 .0976 .100 Uiso calc R 1 . . H C52 .1895(3) .0053(3) .1058(5) .0823(15) Uani d . 1 . . C H52 .2101 -.0388 .0983 .099 Uiso calc R 1 . . H C62 .2222(2) .0713(3) .1180(4) .0660(12) Uani d . 1 . . C H62 .2650 .0727 .1188 .079 Uiso calc R 1 . . H N23 .08111(14) .34847(17) .1383(3) .0479(7) Uani d . 1 . . N C13 .13789(18) .3860(2) .1513(3) .0488(8) Uani d . 1 . . C C33 .0285(2) .3887(2) .1312(4) .0598(10) Uani d . 1 . . C H33 -.0108 .3637 .1209 .072 Uiso calc R 1 . . H C43 .0290(2) .4652(3) .1383(4) .0690(12) Uani d . 1 . . C H43 -.0089 .4910 .1338 .083 Uiso calc R 1 . . H C53 .0865(3) .5031(3) .1524(4) .0739(13) Uani d . 1 . . C H53 .0881 .5550 .1572 .089 Uiso calc R 1 . . H C63 .1417(2) .4627(3) .1591(4) .0643(11) Uani d . 1 . . C H63 .1811 .4871 .1688 .077 Uiso calc 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 .0370(2) .0503(3) .0561(3) .00566(18) .02529(18) .0061(2) Cl1 .0510(5) .0672(6) .0726(7) -.0035(4) .0302(5) -.0002(5) O1 .0719(19) .076(2) .071(2) .0124(16) .0269(16) -.0074(16) O2A .108(5) .182(7) .063(3) -.003(4) .034(3) .005(4) O4A .200(8) .069(3) .225(8) -.047(4) .179(8) -.041(4) O3A .052(3) .155(6) .152(6) .019(3) .041(3) -.002(5) O2B .108(5) .182(7) .063(3) -.003(4) .034(3) .005(4) O3B .200(8) .069(3) .225(8) -.047(4) .179(8) -.041(4) O4B .052(3) .155(6) .152(6) .019(3) .041(3) -.002(5) Cl2 .0642(12) .0577(11) .0560(11) .0057(9) .0277(9) .0017(9) O5 .181(8) .066(4) .059(4) -.009(5) .031(5) -.011(3) O6 .086(6) .073(6) .080(7) .019(6) .033(6) .023(5) O7 .097(9) .107(10) .222(17) .045(7) .068(10) .027(9) O8 .103(8) .099(8) .063(5) -.013(5) .047(5) -.014(4) O15 .066(4) .104(10) .042(4) .016(6) .017(3) .014(5) Cl3 .230(4) .0934(17) .125(2) .000 .122(2) .000 O9 .399(17) .097(6) .444(19) .000 .363(17) .000 O10 .319(11) .200(7) .189(7) .115(7) .172(8) .068(6) O11 .163(11) .216(14) .29(2) -.113(11) .144(13) -.084(14) N1 .0309(13) .0449(15) .0475(16) .0029(11) .0143(12) .0036(13) C2 .0315(14) .0355(16) .0423(17) .0002(12) .0135(13) .0014(13) N3 .0366(13) .0479(16) .0426(15) -.0029(12) .0166(12) .0011(12) C4 .053(2) .066(2) .0415(19) -.0030(18) .0155(16) .0050(18) C5 .045(2) .069(3) .044(2) .0004(18) .0023(16) .0092(19) C6 .0304(16) .056(2) .062(2) .0018(15) .0085(16) .0055(19) N11 .0352(13) .0575(17) .0399(14) .0023(13) .0162(11) .0021(13) C21 .0344(16) .067(2) .0396(18) .0071(15) .0168(14) .0013(16) C31 .0381(18) .091(3) .056(2) .007(2) .0221(17) -.002(2) C41 .0366(19) .106(4) .056(2) -.011(2) .0225(17) -.006(2) C51 .050(2) .078(3) .054(2) -.0188(19) .0252(18) -.005(2) C61 .0452(19) .062(2) .0382(18) -.0035(16) .0186(15) .0016(16) N22 .0459(17) .058(2) .061(2) .0070(14) .0270(15) -.0013(15) C12 .0446(19) .065(2) .0430(19) .0130(17) .0210(16) .0022(17) C32 .058(2) .060(3) .100(4) .004(2) .038(3) -.005(2) C42 .091(4) .056(3) .115(4) .001(2) .054(3) -.010(3) C52 .095(4) .066(3) .102(4) .026(3) .056(3) -.001(3) C62 .061(2) .075(3) .071(3) .020(2) .035(2) .006(2) N23 .0437(16) .0508(18) .0540(18) .0043(13) .0241(14) .0076(14) C13 .051(2) .052(2) .0435(19) -.0010(16) .0188(16) .0076(16) C33 .050(2) .062(3) .074(3) .0092(18) .031(2) .013(2) C43 .074(3) .056(3) .083(3) .022(2) .037(2) .018(2) C53 .093(3) .050(2) .080(3) .009(2) .034(3) .007(2) C63 .072(3) .062(3) .060(3) -.007(2) .026(2) .004(2) 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 N11 . 1.943(3) yes Cu1 N22 . 2.016(3) yes Cu1 N23 . 2.027(3) yes Cu1 N3 2 2.056(3) yes Cu1 N1 . 2.328(3) yes Cl1 O4A . 1.372(6) no Cl1 O3A . 1.393(6) no Cl1 O2A . 1.401(6) no Cl1 O3B . 1.425(12) no Cl1 O1 . 1.434(3) no Cl1 O4B . 1.442(17) no Cl1 O2B . 1.450(15) no Cl2 O7 . 1.368(12) no Cl2 O6 . 1.418(10) no Cl2 O8 . 1.435(9) no Cl2 O5 . 1.494(8) no Cl2 O7 2_655 1.755(17) no Cl2 O8 2_655 1.844(11) no Cl2 O15 . 2.019(10) no Cl2 Cl2 2_655 2.183(4) no Cl2 H151 . 1.40(10) no O6 O15 . .616(12) no O6 H151 . .58(9) no O6 H152 . 1.35(4) no O7 O8 2_655 .793(15) no O7 Cl2 2_655 1.755(17) no O8 O7 2_655 .793(15) no O8 Cl2 2_655 1.844(11) no O15 H151 . .864(15) no O15 H152 . .864(15) no Cl3 O10 . 1.262(6) no Cl3 O10 2_655 1.262(6) no Cl3 O9 . 1.364(9) no Cl3 O11 2_655 1.628(13) no Cl3 O11 . 1.628(13) no N1 C2 . 1.321(4) no N1 C6 . 1.331(4) no C2 N3 . 1.337(4) no C2 C2 2 1.493(6) no N3 C4 . 1.340(5) no N3 Cu1 2 2.056(3) no C4 C5 . 1.367(5) no C4 H4 . .9300 no C5 C6 . 1.375(5) no C5 H5 . .9300 no C6 H6 . .9300 no N11 C61 . 1.335(5) no N11 C21 . 1.343(5) no C21 C31 . 1.383(5) no C21 C12 . 1.457(6) no C31 C41 . 1.382(7) no C31 H31 . .9300 no C41 C51 . 1.386(6) no C41 H41 . .9300 no C51 C61 . 1.390(5) no C51 H51 . .9300 no C61 C13 . 1.480(5) no N22 C32 . 1.333(6) no N22 C12 . 1.364(5) no C12 C62 . 1.381(6) no C32 C42 . 1.366(6) no C32 H32 . .9300 no C42 C52 . 1.366(7) no C42 H42 . .9300 no C52 C62 . 1.359(7) no C52 H52 . .9300 no C62 H62 . .9300 no N23 C33 . 1.329(5) no N23 C13 . 1.362(5) no C13 C63 . 1.377(6) no C33 C43 . 1.372(6) no C33 H33 . .9300 no C43 C53 . 1.375(7) no C43 H43 . .9300 no C53 C63 . 1.378(6) no C53 H53 . .9300 no C63 H63 . .9300 no