#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200258.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_2200258 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m195 _journal_page_last m197 _publ_section_title ; Infinite chain of [Ba{Cr(ox)~2~(phen)}~2~]~n~ ; loop_ _publ_author_name 'Larsson, Krister' _chemical_formula_moiety 'Ba 2+, 2C16 H8 Cr N2 O8 1-, 6H2 O' _chemical_formula_sum 'C32 H28 Ba Cr2 N4 O22' _chemical_formula_iupac '[Ba {Cr (C2 O4) (C12 H8 N2)}2 (H2 O)6]' _chemical_formula_weight 1061.92 _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 26.1127(18) _cell_length_b 10.1535(6) _cell_length_c 14.6165(9) _cell_angle_alpha 90 _cell_angle_beta 92.367(7) _cell_angle_gamma 90 _cell_volume 3872.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.822 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 Ba1 .0000 .19519(4) .2500 .04879(17) Uani d S 1 . . Ba Cr1 .12873(2) -.30660(7) .31223(5) .03088(18) Uani d . 1 . . Cr O31 .08888(13) -.2245(3) .2111(2) .0419(8) Uani d . 1 . . O O41 .13193(12) -.4773(3) .2522(2) .0377(7) Uani d . 1 . . O O30 .12214(13) -.1320(3) .3675(2) .0406(8) Uani d . 1 . . O O40 .06779(12) -.3803(3) .3649(2) .0440(8) Uani d . 1 . . O O42 .01774(13) -.5577(4) .3532(3) .0539(10) Uani d . 1 . . O O43 .08790(14) -.6623(3) .2355(3) .0539(10) Uani d . 1 . . O O32 .08312(15) .0601(4) .3428(3) .0576(11) Uani d . 1 . . O O33 .04474(17) -.0415(4) .1793(3) .0674(12) Uani d . 1 . . O N10 .19900(14) -.2695(3) .2577(3) .0307(8) Uani d . 1 . . N C20 .22668(16) -.3678(4) .3985(3) .0303(9) Uani d . 1 . . C N11 .17661(14) -.3707(4) .4188(3) .0330(8) Uani d . 1 . . N C14 .32903(18) -.3626(5) .3474(4) .0411(11) Uani d . 1 . . C H14 .3629 -.3627 .3300 .049 Uiso calc R 1 . . H C16 .26598(18) -.4108(4) .4587(3) .0363(10) Uani d . 1 . . C C15 .31785(18) -.4081(5) .4308(4) .0429(12) Uani d . 1 . . C H15 .3440 -.4380 .4706 .051 Uiso calc R 1 . . H C21 .23855(16) -.3161(4) .3115(3) .0276(8) Uani d . 1 . . C C11 .2588(2) -.2188(5) .1437(3) .0426(12) Uani d . 1 . . C H11 .2646 -.1862 .0856 .051 Uiso calc R 1 . . H C19 .1640(2) -.4145(5) .5008(3) .0428(11) Uani d . 1 . . C H19 .1297 -.4172 .5153 .051 Uiso calc R 1 . . H C17 .2519(2) -.4555(5) .5455(3) .0443(12) Uani d . 1 . . C H17 .2767 -.4840 .5884 .053 Uiso calc R 1 . . H C30 .09358(18) -.0522(5) .3209(4) .0398(11) Uani d . 1 . . C C12 .2987(2) -.2629(5) .1989(4) .0417(11) Uani d . 1 . . C H12 .3320 -.2586 .1787 .050 Uiso calc R 1 . . H C10 .2089(2) -.2232(5) .1754(3) .0389(11) Uani d . 1 . . C H10 .1820 -.1928 .1377 .047 Uiso calc R 1 . . H C18 .2015(2) -.4564(5) .5655(4) .0490(13) Uani d . 1 . . C H18 .1919 -.4851 .6227 .059 Uiso calc R 1 . . H C31 .07281(18) -.1075(5) .2282(4) .0419(11) Uani d . 1 . . C C13 .28988(17) -.3142(4) .2850(3) .0324(9) Uani d . 1 . . C C40 .05581(17) -.4951(5) .3340(4) .0407(11) Uani d . 1 . . C C41 .09411(16) -.5538(5) .2681(4) .0370(11) Uani d . 1 . . C O1 .36785(19) .2633(7) .5205(3) .0965(18) Uani d . 1 . . O O2 .4493(2) .1237(7) .4398(3) .101(2) Uani d . 1 . . O O3 .0172(3) .1943(6) .0574(5) .120(2) Uani d . 1 . . O 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 Ba1 .0269(2) .0271(2) .0914(4) .000 -.0089(2) .000 Cr1 .0273(4) .0251(4) .0402(4) .0008(3) -.0001(3) -.0015(3) O31 .0376(17) .0360(18) .051(2) .0055(14) -.0129(15) -.0056(15) O41 .0328(16) .0311(16) .050(2) -.0026(13) .0076(14) -.0053(15) O30 .0453(19) .0297(16) .046(2) .0032(15) -.0082(15) -.0062(15) O40 .0292(16) .043(2) .061(2) -.0036(15) .0101(15) -.0083(17) O42 .0343(18) .058(2) .070(3) -.0122(17) .0070(17) -.001(2) O43 .0349(18) .0303(18) .096(3) .0001(14) -.0032(19) -.0125(19) O32 .054(2) .036(2) .082(3) .0136(17) -.013(2) -.0138(19) O33 .070(3) .060(3) .070(3) .026(2) -.027(2) -.006(2) N10 .0331(18) .0250(18) .034(2) -.0033(15) -.0014(15) .0022(15) C20 .035(2) .0209(19) .036(2) -.0017(17) .0014(18) -.0003(18) N11 .038(2) .0270(18) .034(2) .0006(16) .0037(16) .0027(16) C14 .029(2) .037(3) .057(3) -.001(2) -.001(2) -.006(2) C16 .045(3) .027(2) .037(3) .001(2) -.006(2) -.004(2) C15 .039(3) .037(3) .052(3) .007(2) -.013(2) -.002(2) C21 .031(2) .0210(19) .031(2) -.0018(17) .0009(16) -.0008(18) C11 .056(3) .038(3) .035(3) -.010(2) .010(2) .006(2) C19 .051(3) .036(3) .043(3) -.003(2) .015(2) .003(2) C17 .065(3) .033(2) .034(3) .002(2) -.007(2) .005(2) C30 .031(2) .029(2) .058(3) .0009(19) -.001(2) -.002(2) C12 .040(3) .038(3) .047(3) -.010(2) .008(2) -.005(2) C10 .049(3) .034(3) .034(3) -.003(2) -.004(2) .005(2) C18 .080(4) .038(3) .029(3) -.002(3) .006(3) .005(2) C31 .032(2) .039(3) .054(3) .004(2) -.004(2) -.001(2) C13 .034(2) .027(2) .037(2) -.0023(19) .0004(18) -.0039(19) C40 .028(2) .042(3) .052(3) .000(2) -.003(2) .004(2) C41 .026(2) .031(2) .054(3) .0017(18) -.005(2) .000(2) O1 .060(3) .159(5) .071(3) -.016(3) .011(2) -.035(4) O2 .110(4) .139(5) .054(3) .056(4) .012(3) .013(3) O3 .150(6) .096(5) .117(5) .016(4) .034(5) .010(4) 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 Ba1 O43 1_565 2.729(4) y Ba1 O32 . 2.861(4) y Ba1 O3 . 2.869(7) y Ba1 O33 . 2.883(4) y Ba1 O42 1_565 2.955(4) y Cr1 O40 . 1.946(3) y Cr1 O41 . 1.946(3) y Cr1 O30 . 1.959(3) y Cr1 O31 . 1.959(3) y Cr1 N11 . 2.062(4) y Cr1 N10 . 2.065(4) y O31 C31 . 1.288(6) ? O41 C41 . 1.285(5) ? O30 C30 . 1.278(6) ? O40 C40 . 1.284(6) ? O42 C40 . 1.223(6) ? O42 Ba1 1_545 2.955(4) ? O43 C41 . 1.209(6) ? O43 Ba1 1_545 2.729(4) ? O32 C30 . 1.219(6) ? O33 C31 . 1.206(6) ? N10 C10 . 1.327(6) ? N10 C21 . 1.357(6) ? C20 N11 . 1.353(6) ? C20 C16 . 1.395(6) ? C20 C21 . 1.422(6) ? N11 C19 . 1.332(6) ? C14 C15 . 1.348(7) ? C14 C13 . 1.428(7) ? C16 C17 . 1.410(7) ? C16 C15 . 1.431(7) ? C21 C13 . 1.410(6) ? C11 C12 . 1.368(7) ? C11 C10 . 1.400(7) ? C19 C18 . 1.398(8) ? C17 C18 . 1.359(8) ? C30 C31 . 1.544(7) ? C12 C13 . 1.391(7) ? C40 C41 . 1.538(7) ?