#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011445.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_2011445 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e425 _journal_page_last e425 _publ_section_title ; catena-Poly[[tetrakis[\m-(3-methoxyphenyl)acetato-O:O']dicopper(II)]- \m-2-aminopyrimidine-N^1^:N^3^] ; loop_ _publ_author_name 'Lynch, Daniel E.' 'Duckhouse, Helen L.' _chemical_formula_sum 'C40 H41 Cu2 N3 O12' _chemical_formula_iupac '[Cu2 (C9 H9 O3)4 (C4 H5 N3)]' _chemical_formula_weight 882.84 _chemical_melting_point '437.5-438.5 K' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 21' _symmetry_space_group_name_Hall 'P 2c -2n' 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' _cell_length_a 27.981(6) _cell_length_b 15.523(3) _cell_length_c 8.9366(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3881.7(13) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.518 _diffrn_ambient_temperature 150(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 .758143(19) .02168(4) .54823(7) .02814(17) Uani d . 1 . . Cu Cu2 .73440(2) .16328(4) .39826(6) .02767(16) Uani d . 1 . . Cu O1 .74001(12) .0881(2) .2210(3) .0329(9) Uani d . 1 . . O O2 .75158(10) -.0329(2) .3515(4) .0309(9) Uani d . 1 . . O O3 .80253(11) .19232(19) .3859(4) .0318(8) Uani d . 1 . . O O4 .82089(11) .0681(2) .4941(3) .0345(9) Uani d . 1 . . O O5 .68963(11) -.0004(2) .5774(4) .0341(9) Uani d . 1 . . O O6 .67146(11) .1132(2) .4341(4) .0347(9) Uani d . 1 . . O O7 .58301(14) -.1482(3) .3181(5) .0604(12) Uani d . 1 . . O O8 .89844(14) .1356(3) .9899(4) .0604(12) Uani d . 1 . . O O9 .49103(15) .1448(2) .1904(4) .0564(11) Uani d . 1 . . O O10 .75538(13) .0966(2) .7266(4) .0378(10) Uani d . 1 . . O O11 .59017(14) .4063(3) .7850(6) .0697(13) Uani d . 1 . . O O12 .73159(12) .2140(2) .6010(3) .0377(9) Uani d . 1 . . O N1 .79279(15) -.0841(2) .6698(4) .0252(10) Uani d . 1 . . N N2 .70535(14) .2812(2) .2980(5) .0274(10) Uani d . 1 . . N N3 .72499(14) -.1668(3) .6970(5) .0355(12) Uani d . 1 . . N H1 .7108 -.2122 .7294 .044 Uiso calc R 1 . . H H2 .7092 -.1284 .6483 .044 Uiso calc R 1 . . H C1 .74295(18) .0069(4) .2323(6) .0299(14) Uani d . 1 . . C C2 .73150(18) -.0458(3) .0946(5) .0370(14) Uani d . 1 . . C H2A .7415 -.0143 .0061 .046 Uiso calc R 1 . . H H2B .7493 -.0994 .0979 .046 Uiso calc R 1 . . H C3 .67875(18) -.0653(3) .0834(6) .0319(13) Uani d . 1 . . C C4 .6531(2) -.0988(3) .2032(6) .0367(14) Uani d . 1 . . C H4 .6685 -.1091 .2937 .046 Uiso calc R 1 . . H C5 .6052(2) -.1169(3) .1893(7) .0421(14) Uani d . 1 . . C C6 .5817(2) -.1044(4) .0576(8) .0594(16) Uani d . 1 . . C H6 .5493 -.1173 .0480 .074 Uiso calc R 1 . . H C7 .6071(3) -.0726(4) -.0585(8) .072(2) Uani d . 1 . . C H7 .5916 -.0647 -.1496 .090 Uiso calc R 1 . . H C8 .6548(2) -.0513(4) -.0483(6) .0503(16) Uani d . 1 . . C H8 .6706 -.0276 -.1301 .063 Uiso calc R 1 . . H C9 .5342(2) -.1751(5) .3021(8) .088(2) Uani d . 1 . . C H91 .5139 -.1253 .2972 .110 Uiso calc R 1 . . H H92 .5253 -.2098 .3864 .110 Uiso calc R 1 . . H H93 .5309 -.2081 .2119 .110 Uiso calc R 1 . . H C10 .83208(18) .1407(3) .4405(5) .0292(13) Uani d . 1 . . C C11 .88422(17) .1641(3) .4432(6) .0349(14) Uani d . 1 . . C H111 .8995 .1414 .3540 .044 Uiso calc R 1 . . H H112 .8873 .2263 .4412 .044 Uiso calc R 1 . . H C12 .90948(17) .1297(3) .5786(7) .0373(13) Uani d . 1 . . C C13 .89185(18) .1499(4) .7199(7) .0395(14) Uani d . 1 . . C H13 .8649 .1847 .7289 .049 Uiso calc R 1 . . H C14 .9140(2) .1186(4) .8470(7) .0472(15) Uani d . 1 . . C C15 .9544(2) .0683(4) .8351(7) .0545(17) Uani d . 1 . . C H15 .9700 .0489 .9206 .068 Uiso calc R 1 . . H C16 .9712(2) .0472(4) .6974(8) .0603(18) Uani d . 1 . . C H16 .9979 .0119 .6895 .075 Uiso calc R 1 . . H C17 .94922(18) .0770(3) .5681(8) .0507(15) Uani d . 1 . . C H17 .9612 .0616 .4748 .063 Uiso calc R 1 . . H C18 .8522(2) .1737(5) 1.0041(7) .076(2) Uani d . 1 . . C H181 .8527 .2307 .9626 .095 Uiso calc R 1 . . H H182 .8436 .1766 1.1079 .095 Uiso calc R 1 . . H H183 .8292 .1393 .9512 .095 Uiso calc R 1 . . H C19 .74016(17) .1720(4) .7194(6) .0274(14) Uani d . 1 . . C C20 .73066(18) .2194(3) .8666(6) .0394(14) Uani d . 1 . . C H201 .7413 .1837 .9492 .049 Uiso calc R 1 . . H H202 .7492 .2721 .8684 .049 Uiso calc R 1 . . H C21 .67843(18) .2411(3) .8882(6) .0343(12) Uani d . 1 . . C C22 .65919(19) .3144(3) .8239(6) .0367(14) Uani d . 1 . . C H22 .6784 .3499 .7654 .046 Uiso calc R 1 . . H C23 .6114(2) .3355(4) .8461(6) .0467(16) Uani d . 1 . . C C24 .5831(2) .2810(5) .9299(8) .068(2) Uani d . 1 . . C H24 .5510 .2941 .9435 .085 Uiso calc R 1 . . H C25 .6013(3) .2094(5) .9923(7) .072(2) Uani d . 1 . . C H25 .5815 .1738 1.0489 .090 Uiso calc R 1 . . H C26 .6491(2) .1876(4) .9736(6) .0545(17) Uani d . 1 . . C H26 .6614 .1380 1.0175 .068 Uiso calc R 1 . . H C27 .6189(3) .4585(4) .6899(9) .079(2) Uani d . 1 . . C H271 .6453 .4813 .7458 .098 Uiso calc R 1 . . H H272 .6000 .5052 .6514 .098 Uiso calc R 1 . . H H273 .6307 .4244 .6083 .098 Uiso calc R 1 . . H C28 .66058(17) .0509(3) .5164(6) .0291(13) Uani d . 1 . . C C29 .60784(15) .0344(3) .5455(7) .0433(14) Uani d . 1 . . C H291 .5988 -.0191 .4972 .054 Uiso calc R 1 . . H H292 .6031 .0272 .6523 .054 Uiso calc R 1 . . H C30 .57533(18) .1047(3) .4910(6) .0362(14) Uani d . 1 . . C C31 .54854(18) .0937(3) .3645(6) .0366(14) Uani d . 1 . . C H31 .5502 .0423 .3114 .046 Uiso calc R 1 . . H C32 .5188(2) .1594(4) .3155(6) .0427(15) Uani d . 1 . . C C33 .51663(18) .2365(3) .3879(7) .0398(13) Uani d . 1 . . C H33 .4973 .2806 .3519 .050 Uiso calc R 1 . . H C34 .54349(18) .2481(3) .5151(6) .0399(14) Uani d . 1 . . C H34 .5421 .3001 .5667 .050 Uiso calc R 1 . . H C35 .57274(17) .1821(3) .5665(6) .0382(13) Uani d . 1 . . C H35 .5908 .1901 .6528 .048 Uiso calc R 1 . . H C36 .4981(4) .0655(8) .1160(13) .069(4) Uani d P .50 . . C H361 .5294 .0645 .0721 .087 Uiso calc PR .50 . . H H362 .4745 .0589 .0389 .087 Uiso calc PR .50 . . H H363 .4952 .0191 .1864 .087 Uiso calc PR .50 . . H C37 .4490(4) .2039(8) .1610(12) .059(4) Uani d P .50 . . C H371 .4304 .2098 .2507 .074 Uiso calc PR .50 . . H H372 .4294 .1798 .0833 .074 Uiso calc PR .50 . . H H373 .4604 .2594 .1303 .074 Uiso calc PR .50 . . H C38 .77143(17) -.1559(3) .7220(6) .0246(12) Uani d . 1 . . C C39 .65918(19) .2928(3) .3218(6) .0391(14) Uani d . 1 . . C H39 .6424 .2503 .3733 .049 Uiso calc R 1 . . H C40 .63468(19) .3646(3) .2744(6) .0450(16) Uani d . 1 . . C H40 .6023 .3720 .2939 .056 Uiso calc R 1 . . H C41 .83960(19) -.0760(3) .6973(6) .0326(13) Uani d . 1 . . C H41 .8553 -.0272 .6620 .041 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 .0333(3) .0212(3) .0299(4) .0005(3) -.0008(4) .0070(3) Cu2 .0304(4) .0223(3) .0303(4) .0012(3) .0028(3) .0073(3) O1 .044(2) .024(2) .031(2) .0009(18) -.0012(16) .0059(16) O2 .037(2) .023(2) .033(2) .0018(15) -.0004(16) -.0003(16) O3 .031(2) .0238(18) .041(2) .0047(16) -.0018(19) .0106(18) O4 .030(2) .029(2) .045(2) -.0013(17) -.0001(16) .0170(17) O5 .035(2) .0271(19) .040(2) .0057(16) -.0002(17) .0204(18) O6 .028(2) .027(2) .049(2) -.0021(16) .0046(17) .0180(18) O7 .054(3) .079(3) .049(3) -.032(2) .008(2) -.010(2) O8 .051(3) .088(3) .043(3) .021(2) -.009(2) .000(2) O9 .071(3) .053(3) .045(3) .017(2) -.014(2) -.011(2) O10 .058(3) .022(2) .034(3) .0088(19) -.0031(17) -.0007(17) O11 .040(3) .061(3) .109(4) .018(3) -.017(3) -.030(3) O12 .061(3) .030(2) .022(2) .0098(17) .0013(16) .0043(16) N1 .026(3) .017(2) .032(2) -.0020(19) -.0047(19) .0092(19) N2 .027(3) .022(2) .033(2) .0026(19) .006(2) .0106(19) N3 .026(3) .025(3) .055(3) -.007(2) -.008(2) .020(2) C1 .028(3) .036(4) .025(4) .008(3) .013(2) .007(3) C2 .051(4) .034(3) .026(3) .004(3) .010(2) -.002(2) C3 .040(4) .024(3) .032(4) .001(2) -.001(3) -.006(2) C4 .045(4) .039(3) .026(3) -.005(3) -.011(3) .004(3) C5 .042(4) .040(4) .045(4) -.006(3) -.001(3) -.013(3) C6 .053(4) .071(4) .055(4) -.014(3) -.010(4) .002(4) C7 .077(6) .090(5) .050(5) -.013(4) -.029(4) .024(4) C8 .053(4) .064(4) .035(4) -.006(3) -.002(3) .010(3) C9 .059(5) .126(7) .078(5) -.051(4) .024(4) -.036(5) C10 .038(4) .029(3) .021(3) -.008(3) .004(2) .002(2) C11 .036(3) .025(3) .043(4) -.002(3) -.001(2) .008(3) C12 .029(3) .033(3) .050(4) -.008(2) .001(3) .008(3) C13 .028(3) .037(3) .054(4) .006(3) -.009(3) .001(3) C14 .037(4) .055(4) .050(4) .003(3) -.001(3) .003(3) C15 .043(4) .066(4) .054(5) .013(3) -.010(3) .012(3) C16 .040(4) .083(5) .058(5) .022(4) -.002(3) .016(4) C17 .041(4) .052(4) .059(4) .002(3) .007(4) -.001(4) C18 .069(5) .113(6) .047(4) .041(4) -.004(3) .006(4) C19 .023(3) .029(4) .029(3) -.003(3) .003(3) -.010(3) C20 .046(3) .041(3) .032(4) .011(3) -.003(2) -.004(3) C21 .043(3) .033(3) .027(3) -.003(3) .008(3) -.006(3) C22 .037(4) .025(3) .049(4) -.004(3) -.001(3) -.006(3) C23 .042(4) .045(4) .053(4) .005(3) -.008(3) -.020(3) C24 .042(4) .089(6) .074(6) -.004(4) .012(4) -.041(5) C25 .074(6) .090(6) .052(5) -.029(5) .033(4) -.009(4) C26 .074(5) .056(4) .033(4) -.005(4) .003(3) -.002(3) C27 .075(6) .045(5) .116(7) .018(4) -.036(5) -.013(4) C28 .033(3) .022(3) .033(3) -.005(3) .007(3) -.008(2) C29 .029(3) .041(3) .060(4) -.005(2) .012(3) .020(3) C30 .028(3) .026(3) .055(4) -.003(3) .017(3) .009(3) C31 .044(3) .022(3) .043(4) .001(3) .009(3) .002(2) C32 .045(4) .050(4) .033(4) -.010(3) .005(3) -.003(3) C33 .040(3) .033(3) .046(4) .005(2) .003(3) .001(3) C34 .035(3) .034(3) .051(4) -.008(3) .012(3) -.010(3) C35 .029(3) .048(4) .038(3) -.009(3) .003(3) .004(3) C36 .050(9) .094(11) .064(9) -.032(8) -.012(6) -.015(8) C37 .071(9) .069(8) .039(8) .038(7) -.022(6) -.010(6) C38 .035(3) .017(3) .021(3) -.002(3) .002(3) .0007(19) C39 .039(4) .024(3) .055(4) .002(3) .015(3) .019(3) C40 .033(3) .036(4) .066(4) .010(3) .016(3) .019(3) C41 .031(4) .018(3) .048(4) -.002(2) .000(3) .012(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 O4 . 1.958(3) ? Cu1 O2 . 1.961(3) ? Cu1 O5 . 1.965(3) ? Cu1 O10 . 1.974(3) ? Cu1 N1 . 2.195(4) ? Cu1 Cu2 . 2.6588(9) ? Cu2 O6 . 1.952(3) ? Cu2 O3 . 1.962(3) ? Cu2 O1 . 1.974(3) ? Cu2 O12 . 1.977(3) ? Cu2 N2 . 2.194(4) ? O1 C1 . 1.267(6) ? O2 C1 . 1.255(6) ? O3 C10 . 1.251(5) ? O4 C10 . 1.264(5) ? O5 C28 . 1.262(5) ? O6 C28 . 1.252(5) ? O7 C5 . 1.396(7) ? O7 C9 . 1.434(6) ? O8 C14 . 1.375(6) ? O8 C18 . 1.428(6) ? O9 C32 . 1.381(6) ? O9 C36 . 1.413(12) ? O9 C37 . 1.516(11) ? O10 C19 . 1.247(6) ? O11 C23 . 1.362(6) ? O11 C27 . 1.423(8) ? O12 C19 . 1.266(6) ? N1 C41 . 1.339(6) ? N1 C38 . 1.348(6) ? N2 C39 . 1.322(6) ? N2 C38 4_654 1.355(6) ? N3 C38 . 1.329(5) ? C1 C2 . 1.512(7) ? C2 C3 . 1.510(6) ? C3 C8 . 1.372(7) ? C3 C4 . 1.390(7) ? C4 C5 . 1.376(7) ? C5 C6 . 1.363(8) ? C6 C7 . 1.351(8) ? C7 C8 . 1.378(8) ? C10 C11 . 1.503(6) ? C11 C12 . 1.499(7) ? C12 C17 . 1.384(7) ? C12 C13 . 1.392(8) ? C13 C14 . 1.381(7) ? C14 C15 . 1.380(7) ? C15 C16 . 1.357(7) ? C16 C17 . 1.388(8) ? C19 C20 . 1.531(7) ? C20 C21 . 1.512(7) ? C21 C22 . 1.384(6) ? C21 C26 . 1.395(7) ? C22 C23 . 1.391(7) ? C23 C24 . 1.379(8) ? C24 C25 . 1.344(9) ? C25 C26 . 1.389(9) ? C28 C29 . 1.520(6) ? C29 C30 . 1.501(7) ? C30 C31 . 1.366(7) ? C30 C35 . 1.380(7) ? C31 C32 . 1.387(7) ? C32 C33 . 1.362(7) ? C33 C34 . 1.374(7) ? C34 C35 . 1.390(7) ? C38 N2 4_645 1.355(6) ? C39 C40 . 1.376(7) ? C40 C41 4_654 1.358(7) ? C41 C40 4_645 1.358(7) ? _cod_database_code 2011445