#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008470.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_2008470 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 715 _journal_page_last 717 _publ_section_title ; (2,2'-Bipyridine-N,N')(7-oxabicyclo[2.2.1]heptane-2-exo,3-exo-dicarboxylato- \k^3^O^2,3,7^)manganese(II)--7-oxabicyclo[2.2.1]heptane-2-exo,3-exo- dicarboxylic acid--water (1/1/1) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Baumeister, Ute' 'Hartung, Helmut' 'Kaplonek, Roland' _chemical_formula_moiety 'C18 H16 Mn1 N2 O5, C8 H10 O5, H2 O' _chemical_formula_sum 'C26 H28 Mn N2 O11' _chemical_formula_iupac '[Mn (C8 H8 O5) (C10 H8 N2)], C8 H10 O5, H2 O' _chemical_formula_weight 599.44 _chemical_melting_point 'decomposition > 500 K' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.0311(16) _cell_length_b 24.574(3) _cell_length_c 8.9357(11) _cell_angle_alpha 90.00 _cell_angle_beta 99.245(14) _cell_angle_gamma 90.00 _cell_volume 2607.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.527 _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 Mn1 .93970(3) .832588(14) .01113(4) .02566(10) Uani d . 1 . . Mn O1 .78681(15) .79705(8) -.08748(19) .0352(4) Uani d . 1 . . O O2 .66344(17) .75459(8) -.2569(2) .0426(5) Uani d . 1 . . O O3 1.02393(15) .77796(7) -.11797(18) .0309(4) Uani d . 1 . . O O4 .97450(16) .71108(6) -.28193(19) .0339(4) Uani d . 1 . . O O5 .90871(14) .88334(6) -.23281(18) .0282(4) Uani d . 1 . . O O1a .55089(18) .56814(9) -.9720(3) .0606(7) Uani d . 1 . . O O2a .37937(16) .53114(7) -.9938(2) .0433(5) Uani d . 1 . . O O3a .5064(2) .63967(11) -.5347(3) .0559(6) Uani d . 1 . . O O4a .4724(2) .56749(9) -.6784(3) .0729(8) Uani d . 1 . . O O5a .24358(16) .63269(8) -.8356(2) .0447(5) Uani d . 1 . . O O1w .53543(19) .74384(10) -.5324(3) .0471(6) Uani d . 1 . . O N1 .86669(18) .90729(8) .1003(2) .0309(5) Uani d . 1 . . N N2 1.08276(18) .89068(8) .0802(2) .0311(5) Uani d . 1 . . N C1 .7459(2) .78560(9) -.2231(3) .0272(5) Uani d . 1 . . C C2 .97704(19) .76077(9) -.2457(3) .0242(5) Uani d . 1 . . C C3 .92081(19) .80163(9) -.3624(2) .0236(5) Uani d . 1 . . C H3 .9263 .7886 -.4646 .028 Uiso calc R 1 . . H C4 .79371(19) .81384(9) -.3508(3) .0253(5) Uani d . 1 . . C H4 .7463 .8057 -.4480 .030 Uiso calc R 1 . . H C5 .7990(2) .87595(10) -.3255(3) .0289(5) Uani d . 1 . . C H5 .7367 .8902 -.2788 .035 Uiso calc R 1 . . H C6 .8125(2) .90457(11) -.4737(3) .0387(6) Uani d . 1 . . C H6a .7992 .9434 -.4681 .046 Uiso calc R 1 . . H H6b .7622 .8894 -.5592 .046 Uiso calc R 1 . . H C7 .9373(2) .89220(10) -.4843(3) .0348(6) Uani d . 1 . . C H7a .9441 .8714 -.5745 .042 Uiso calc R 1 . . H H7b .9812 .9253 -.4835 .042 Uiso calc R 1 . . H C8 .9732(2) .85864(9) -.3397(3) .0272(5) Uani d . 1 . . C H8 1.0546 .8584 -.3046 .033 Uiso calc R 1 . . H C1a .4425(2) .57039(11) -.9716(3) .0359(6) Uani d . 1 . . C C2a .4732(2) .61622(12) -.6679(3) .0432(7) Uani d . 1 . . C C3a .4319(2) .65471(10) -.7982(3) .0311(5) Uani d . 1 . . C H3a .4856 .6845 -.8015 .037 Uiso calc R 1 . . H C4a .4013(2) .62778(10) -.9566(3) .0310(5) Uani d . 1 . . C H4a .4318 .6506 -1.0304 .037 Uiso calc R 1 . . H C5a .2723(2) .63340(11) -.9858(3) .0407(7) Uani d . 1 . . C H5a .2340 .6053 -1.0528 .049 Uiso calc R 1 . . H C6a .2422(3) .69142(13) -1.0394(4) .0528(8) Uani d . 1 . . C H6c .1623 .6953 -1.0763 .063 Uiso calc R 1 . . H H6d .2845 .7028 -1.1177 .063 Uiso calc R 1 . . H C7a .2783(3) .72317(11) -.8900(4) .0455(7) Uani d . 1 . . C H7c .3399 .7479 -.8979 .055 Uiso calc R 1 . . H H7d .2158 .7435 -.8614 .055 Uiso calc R 1 . . H C8a .3153(2) .67714(11) -.7780(3) .0384(6) Uani d . 1 . . C H8a .3101 .6866 -.6728 .046 Uiso calc R 1 . . H C9 .7570(2) .91364(12) .1059(3) .0419(6) Uani d . 1 . . C H9 .7081 .8853 .0719 .050 Uiso calc R 1 . . H C10 .7131(3) .96006(14) .1593(4) .0517(8) Uani d . 1 . . C H10 .6362 .9631 .1606 .062 Uiso calc R 1 . . H C11 .7846(3) 1.00189(13) .2108(3) .0526(9) Uani d . 1 . . C H11 .7570 1.0336 .2484 .063 Uiso calc R 1 . . H C12 .8979(3) .99621(11) .2058(3) .0429(7) Uani d . 1 . . C H12 .9477 1.0241 .2405 .051 Uiso calc R 1 . . H C13 .9376(2) .94843(10) .1486(3) .0314(5) Uani d . 1 . . C C14 1.0574(2) .93918(9) .1374(3) .0305(5) Uani d . 1 . . C C15 1.1418(3) .97777(12) .1795(3) .0444(7) Uani d . 1 . . C H15 1.1236 1.0114 .2169 .053 Uiso calc R 1 . . H C16 1.2515(3) .96632(13) .1661(3) .0516(8) Uani d . 1 . . C H16 1.3079 .9919 .1947 .062 Uiso calc R 1 . . H C17 1.2768(3) .91685(14) .1101(4) .0519(8) Uani d . 1 . . C H17 1.3504 .9080 .1003 .062 Uiso calc R 1 . . H C18 1.1899(2) .88029(12) .0682(3) .0413(6) Uani d . 1 . . C H18 1.2071 .8467 .0297 .050 Uiso calc R 1 . . H H1Oa .567(4) .5375(19) -.995(5) .106(17) Uiso d . 1 . . H H3Oa .518(4) .6741(17) -.539(5) .086(15) Uiso d . 1 . . H H1w .575(3) .7485(14) -.599(4) .055(11) Uiso d . 1 . . H H2w .576(3) .7449(16) -.462(5) .069(14) 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 Mn1 .0345(2) .01947(16) .02208(17) -.00061(15) .00170(13) -.00203(14) O1 .0378(10) .0441(10) .0231(8) -.0114(8) .0029(7) .0022(7) O2 .0425(11) .0508(12) .0350(10) -.0222(9) .0083(8) -.0064(9) O3 .0392(10) .0264(8) .0248(8) .0072(7) -.0015(7) -.0041(7) O4 .0524(12) .0209(8) .0264(9) .0051(8) .0004(8) -.0018(7) O5 .0355(9) .0220(8) .0263(8) -.0010(7) .0032(7) -.0018(6) O1a .0335(11) .0347(12) .116(2) -.0003(9) .0208(12) -.0153(13) O2a .0321(10) .0300(10) .0666(13) .0006(8) .0041(9) -.0107(9) O3a .0625(15) .0573(15) .0417(12) -.0102(12) -.0105(10) .0027(11) O4a .108(2) .0357(12) .0647(16) -.0028(13) -.0184(15) .0115(11) O5a .0317(10) .0390(11) .0654(14) -.0011(8) .0137(9) .0030(10) O1w .0364(12) .0639(15) .0412(13) -.0052(10) .0067(11) -.0168(11) N1 .0399(12) .0256(10) .0269(10) .0031(9) .0046(9) .0001(8) N2 .0374(12) .0247(10) .0312(11) -.0012(9) .0052(9) -.0010(8) C1 .0275(12) .0256(11) .0282(11) .0017(9) .0034(9) -.0001(9) C2 .0256(12) .0241(11) .0233(11) .0035(9) .0057(9) -.0009(9) C3 .0303(12) .0239(11) .0173(10) .0021(9) .0054(9) -.0005(8) C4 .0277(12) .0263(11) .0209(10) -.0007(9) .0008(9) .0013(9) C5 .0304(13) .0274(12) .0282(12) .0062(10) .0026(10) .0039(9) C6 .0490(17) .0301(13) .0346(14) .0047(12) -.0003(12) .0090(11) C7 .0484(16) .0282(12) .0291(12) -.0013(12) .0098(11) .0052(10) C8 .0275(12) .0261(12) .0292(12) -.0025(10) .0079(10) .0022(9) C1a .0303(13) .0315(13) .0457(15) .0048(11) .0053(11) -.0039(11) C2a .0431(16) .0408(16) .0423(16) -.0060(13) -.0032(13) .0050(13) C3a .0302(13) .0260(12) .0368(13) -.0031(10) .0044(10) .0001(10) C4a .0304(13) .0264(12) .0362(13) .0020(10) .0057(10) .0017(10) C5a .0356(14) .0330(14) .0505(17) .0069(12) -.0026(12) -.0085(12) C6a .056(2) .0465(17) .0529(18) .0222(15) -.0019(15) .0057(15) C7a .0491(18) .0308(14) .0578(18) .0109(13) .0126(14) .0000(13) C8a .0407(15) .0378(15) .0385(14) .0034(12) .0117(12) -.0031(11) C9 .0415(16) .0445(16) .0398(15) .0060(13) .0066(12) .0001(12) C10 .0510(19) .057(2) .0492(18) .0187(16) .0150(15) .0056(15) C11 .080(2) .0401(16) .0414(17) .0274(17) .0200(16) .0014(13) C12 .066(2) .0263(13) .0361(14) .0060(13) .0074(13) -.0043(11) C13 .0492(15) .0240(11) .0202(11) .0027(11) .0031(10) .0002(9) C14 .0444(14) .0225(11) .0227(11) -.0040(10) -.0007(10) .0024(9) C15 .062(2) .0322(14) .0353(14) -.0126(13) -.0019(13) -.0039(12) C16 .056(2) .0523(19) .0430(17) -.0207(16) -.0041(14) .0047(14) C17 .0382(17) .068(2) .0487(18) -.0072(15) .0047(14) .0068(16) C18 .0417(16) .0410(15) .0418(15) .0045(13) .0088(12) -.0001(12) 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 Mn1 O1 . 2.0980(18) yes Mn1 O4 4_576 2.1208(17) yes Mn1 O3 . 2.1297(17) yes Mn1 N1 . 2.236(2) yes Mn1 N2 . 2.245(2) yes Mn1 O5 . 2.4868(16) yes O1 C1 . 1.264(3) yes O2 C1 . 1.249(3) yes O3 C2 . 1.262(3) yes O4 C2 . 1.262(3) yes O4 Mn1 4_575 2.1208(17) ? O5 C5 . 1.452(3) ? O5 C8 . 1.456(3) ? O1a C1a . 1.306(3) yes O2a C1a . 1.224(3) yes O3a C2a . 1.325(4) yes O4a C2a . 1.201(4) yes O5a C8a . 1.435(3) ? O5a C5a . 1.439(4) ? N1 C9 . 1.338(3) ? N1 C13 . 1.348(3) ? N2 C18 . 1.336(3) ? N2 C14 . 1.351(3) ? C1 C4 . 1.525(3) ? C2 C3 . 1.525(3) ? C3 C8 . 1.536(3) ? C3 C4 . 1.578(3) ? C4 C5 . 1.543(3) ? C5 C6 . 1.531(3) ? C6 C7 . 1.549(4) ? C7 C8 . 1.535(3) ? C1a C4a . 1.508(3) ? C2a C3a . 1.520(4) ? C3a C8a . 1.544(4) ? C3a C4a . 1.552(3) ? C4a C5a . 1.539(4) ? C5a C6a . 1.529(4) ? C6a C7a . 1.547(4) ? C7a C8a . 1.529(4) ? C9 C10 . 1.375(4) ? C10 C11 . 1.371(5) ? C11 C12 . 1.379(5) ? C12 C13 . 1.395(3) ? C13 C14 . 1.478(4) ? C14 C15 . 1.396(4) ? C15 C16 . 1.374(5) ? C16 C17 . 1.367(5) ? C17 C18 . 1.383(4) ? _cod_database_code 2008470