#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012037.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_2012037 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 719 _journal_page_last 720 _publ_section_title ; A carboxylato supported alkoxo bridged dimanganese(III) complex: bis(\m-benzoato-O:O')bis[3-(6-methoxysalicylideneamino) propanolato-N,O'',O''':O''']dimanganese(III) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Zhang, Cungen' 'Janiak, Christoph' _chemical_name_common '[Mn(vanpa)(benzoato)]~2~' _chemical_formula_moiety 'C36 H36 Mn2 N2 O10' _chemical_formula_sum 'C36 H36 Mn2 N2 O10' _chemical_formula_iupac '[Mn2 (C11 H13 NO3 )2 (C7 H5 O2)2 ]' _chemical_formula_weight 766.55 _symmetry_cell_setting monoclinic 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 13.009(3) _cell_length_b 9.333(5) _cell_length_c 15.162(5) _cell_angle_alpha 90.00 _cell_angle_beta 113.24(2) _cell_angle_gamma 90.00 _cell_volume 1691.5(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.505 _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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Mn .44908(4) .12977(6) .51402(4) .0360(2) Uani d . 1 . Mn O1 .4827(2) .1992(3) .3849(2) .0482(7) Uani d . 1 . O O2 .5678(2) -.0046(3) .3682(2) .0477(7) Uani d . 1 . O O3 .5945(2) .0496(3) .5553(2) .0398(6) Uani d . 1 . O O4 .3024(2) .1960(3) .4637(2) .0445(6) Uani d . 1 . O O5 .0855(2) .2270(3) .3731(2) .0491(7) Uani d . 1 . O N1 .5061(2) .3110(3) .5875(2) .0391(7) Uani d . 1 . N C1 .5352(3) .1240(4) .3475(3) .0422(9) Uani d . 1 . C C2 .5630(3) .1921(4) .2696(2) .0418(9) Uani d . 1 . C C3 .4988(3) .3066(4) .2173(3) .0513(10) Uani d . 1 . C H3A .4399(3) .3408(4) .2314(3) .062 Uiso calc R 1 . H C4 .5217(4) .3694(5) .1449(3) .0644(12) Uani d . 1 . C H4A .4770(4) .4438(5) .1091(3) .077 Uiso calc R 1 . H C5 .6108(5) .3218(5) .1259(3) .0708(14) Uani d . 1 . C H5A .6278(5) .3658(5) .0783(3) .085 Uiso calc R 1 . H C6 .6749(4) .2092(5) .1770(3) .0644(13) Uani d . 1 . C H6A .7349(4) .1774(5) .1637(3) .077 Uiso calc R 1 . H C7 .6505(3) .1428(4) .2484(3) .0497(10) Uani d . 1 . C H7A .6931(3) .0653(4) .2818(3) .060 Uiso calc R 1 . H C8 .6949(3) .0808(5) .6332(3) .0667(13) Uani d . 1 . C H8A .7494(3) .1149(5) .6091(3) .080 Uiso calc R 1 . H H8B .7240(3) -.0062(5) .6693(3) .080 Uiso calc R 1 . H C9 .6800(4) .1910(5) .6982(3) .0617(12) Uani d . 1 . C H9A .6343(4) .1506(5) .7294(3) .074 Uiso calc R 1 . H H9B .7526(4) .2132(5) .7478(3) .074 Uiso calc R 1 . H C10 .6273(3) .3264(5) .6495(3) .0596(12) Uani d . 1 . C H10A .6663(3) .3595(5) .6104(3) .072 Uiso calc R 1 . H H10B .6361(3) .3989(5) .6978(3) .072 Uiso calc R 1 . H C11 .4435(3) .4191(4) .5822(3) .0445(10) Uani d . 1 . C H11A .4795(3) .4996(4) .6168(3) .053 Uiso calc R 1 . H C12 .3251(3) .4322(4) .5301(3) .0404(9) Uani d . 1 . C C13 .2602(3) .3199(4) .4736(2) .0374(9) Uani d . 1 . C C14 .1435(3) .3414(4) .4256(3) .0405(9) Uani d . 1 . C C15 .0955(3) .4683(4) .4344(3) .0519(11) Uani d . 1 . C H15A .0187(3) .4812(4) .4025(3) .062 Uiso calc R 1 . H C16 .1609(4) .5775(5) .4908(3) .0622(12) Uani d . 1 . C H16A .1275(4) .6632(5) .4965(3) .075 Uiso calc R 1 . H C17 .2731(4) .5607(4) .5377(3) .0562(11) Uani d . 1 . C H17A .3159(4) .6349(4) .5754(3) .067 Uiso calc R 1 . H C18 -.0315(3) .2451(5) .3192(3) .0608(12) Uani d . 1 . C H18A -.0625(3) .1578(5) .2857(3) .091 Uiso calc R 1 . H H18B -.0434(3) .3212(5) .2736(3) .091 Uiso calc R 1 . H H18C -.0674(3) .2684(5) .3618(3) .091 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 Mn .0289(3) .0351(3) .0373(3) .0020(3) .0058(2) -.0051(3) O1 .057(2) .046(2) .047(2) .0071(14) .0257(14) -.0003(13) O2 .054(2) .043(2) .049(2) .0039(13) .0237(13) .0005(13) O3 .0275(14) .0418(15) .0383(14) .0016(11) .0003(11) -.0082(12) O4 .0317(14) .0375(15) .054(2) .0067(12) .0054(12) -.0080(13) O5 .0316(14) .051(2) .053(2) .0071(13) .0046(12) .0007(14) N1 .038(2) .038(2) .037(2) -.0010(15) .0107(14) -.0047(14) C1 .042(2) .043(2) .037(2) -.001(2) .011(2) -.003(2) C2 .041(2) .047(2) .033(2) -.010(2) .009(2) -.011(2) C3 .053(3) .048(3) .047(2) -.002(2) .014(2) -.005(2) C4 .086(4) .048(3) .053(3) -.010(3) .021(3) .001(2) C5 .094(4) .070(3) .050(3) -.025(3) .029(3) -.001(3) C6 .057(3) .084(4) .058(3) -.019(3) .028(2) -.018(3) C7 .046(2) .056(3) .047(2) -.004(2) .017(2) -.006(2) C8 .040(2) .067(3) .065(3) .004(2) -.009(2) -.028(2) C9 .047(3) .067(3) .050(3) .004(2) -.003(2) -.017(2) C10 .041(2) .053(3) .069(3) -.010(2) .006(2) -.019(2) C11 .055(3) .034(2) .042(2) -.005(2) .015(2) -.008(2) C12 .044(2) .036(2) .037(2) .004(2) .011(2) -.002(2) C13 .040(2) .039(2) .035(2) .009(2) .017(2) .006(2) C14 .038(2) .043(2) .039(2) .006(2) .014(2) .004(2) C15 .043(2) .055(3) .050(3) .016(2) .010(2) .005(2) C16 .067(3) .046(3) .066(3) .029(2) .018(3) .002(2) C17 .063(3) .038(2) .058(3) .010(2) .014(2) -.006(2) C18 .034(2) .075(3) .061(3) .002(2) .006(2) .001(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 Mn O4 . 1.859(2) yes Mn O3 . 1.896(2) yes Mn O3 3_656 1.939(2) yes Mn N1 . 2.000(3) yes Mn O2 3_656 2.216(3) yes Mn O1 . 2.262(3) yes O1 C1 . 1.260(4) no O2 C1 . 1.270(4) no O2 Mn 3_656 2.216(3) no O3 C8 . 1.403(4) no O3 Mn 3_656 1.939(2) no O4 C13 . 1.314(4) no O5 C14 . 1.367(4) no O5 C18 . 1.425(4) no N1 C11 . 1.279(4) no N1 C10 . 1.490(5) no C1 C2 . 1.506(5) no C2 C7 . 1.379(5) no C2 C3 . 1.395(5) no C3 C4 . 1.376(5) no C4 C5 . 1.375(6) no C5 C6 . 1.375(6) no C6 C7 . 1.388(5) no C8 C9 . 1.489(5) no C9 C10 . 1.488(6) no C11 C12 . 1.432(5) no C12 C17 . 1.404(5) no C12 C13 . 1.405(5) no C13 C14 . 1.416(5) no C14 C15 . 1.370(5) no C15 C16 . 1.385(6) no C16 C17 . 1.357(6) no _cod_database_code 2012037