#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011694.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_2011694 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 14 _journal_page_last 17 _publ_section_title ; Catena-poly[[diaqua(1,10-phenanthroline-N,N')manganese(II)]-\m-(thio sulfato-O:S)] and bis(2,2'-bipyridyl-N,N')(tetrathionato-O,O')manganese(II) ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name "Freire, Eleonora " "Baggio, Sergio" "Baggio, Ricardo" "Mombr\'u, Alvaro" _chemical_formula_moiety 'C12 H12 Mn N2 O5 S2 ' _chemical_formula_sum 'C12 H12 Mn N2 O5 S2' _[local]_cod_chemical_formula_sum_orig 'C12 H12 Mn N2 O5 S2 ' _chemical_formula_iupac ' [Mn(S2 O3)(C12 H8 N2)(H2 O)2 ]' _chemical_formula_weight 383.30 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.371(2) _cell_length_b 7.1020(14) _cell_length_c 20.446(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.07(3) _cell_angle_gamma 90.00 _cell_volume 1502.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.695 _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 Mn1A .26655(11) .3910(2) .32590(6) .0252(3) Uani d . 1 . . Mn S1A .1930(2) .7468(4) .33788(11) .0309(5) Uani d . 1 . . S S2A .27248(17) .9274(3) .27697(10) .0249(4) Uani d . 1 . . S O1A .3170(8) 1.0960(11) .3141(4) .0401(18) Uani d . 1 . . O O2A .3865(7) .8405(12) .2507(4) .0458(19) Uani d . 1 . . O O3A .1757(6) .9778(12) .2238(3) .0388(17) Uani d . 1 . . O N1A .3819(7) .3812(15) .4244(4) .039(2) Uani d . 1 . . N N2A .1231(7) .3257(14) .4016(4) .0337(18) Uani d . 1 . . N C1A .5079(10) .4017(19) .4370(6) .050(3) Uani d . 1 . . C H1AA .5581 .4195 .4016 .060 Uiso calc R 1 . . H C2A .5702(13) .399(2) .4989(8) .075(5) Uani d . 1 . . C H2AA .6598 .4091 .5036 .090 Uiso calc R 1 . . H C3A .5016(16) .381(2) .5536(8) .082(5) Uani d . 1 . . C H3AA .5426 .3864 .5955 .099 Uiso calc R 1 . . H C4A .3672(14) .353(2) .5441(5) .058(4) Uani d . 1 . . C C5A .2809(17) .319(3) .5947(6) .073(5) Uani d . 1 . . C H5AA .3152 .3189 .6380 .087 Uiso calc R 1 . . H C6A .1553(17) .287(3) .5835(5) .072(5) Uani d . 1 . . C H6AA .1051 .2630 .6185 .087 Uiso calc R 1 . . H C7A .0975(14) .290(2) .5196(5) .057(4) Uani d . 1 . . C C8A -.0359(13) .261(2) .5042(7) .062(4) Uani d . 1 . . C H8AA -.0905 .2407 .5377 .074 Uiso calc R 1 . . H C9A -.0859(11) .263(2) .4394(6) .052(3) Uani d . 1 . . C H9AA -.1731 .2390 .4288 .063 Uiso calc R 1 . . H C10A -.0035(10) .301(2) .3910(5) .046(3) Uani d . 1 . . C H10A -.0390 .3089 .3481 .055 Uiso calc R 1 . . H C11A .1742(11) .3236(16) .4646(5) .039(2) Uani d . 1 . . C C12A .3133(10) .3603(15) .4769(4) .036(2) Uani d . 1 . . C Mn1B .74602(11) .9133(2) .17075(6) .0238(3) Uani d . 1 . . Mn S1B .8086(2) 1.2687(4) .15161(12) .0338(5) Uani d . 1 . . S S2B .76259(17) 1.4501(3) .22155(10) .0245(4) Uani d . 1 . . S O1B .7003(7) 1.6203(11) .1901(4) .0391(18) Uani d . 1 . . O O2B .6735(6) 1.3612(11) .2648(3) .0382(16) Uani d . 1 . . O O3B .8819(6) 1.5031(11) .2597(4) .0389(17) Uani d . 1 . . O N1B .5799(6) .9310(12) .0911(3) .0258(15) Uani d . 1 . . N N2B .8359(6) .8832(13) .0732(4) .0298(17) Uani d . 1 . . N C1B .4574(8) .9469(18) .1019(4) .034(2) Uani d . 1 . . C H1BA .4328 .9443 .1447 .041 Uiso calc R 1 . . H C2B .3599(8) .968(2) .0485(4) .039(3) Uani d . 1 . . C H2BA .2732 .9786 .0568 .047 Uiso calc R 1 . . H C3B .3962(9) .9736(17) -.0140(5) .037(2) Uani d . 1 . . C H3BA .3336 .9867 -.0486 .044 Uiso calc R 1 . . H C4B .5257(9) .9594(18) -.0270(4) .035(2) Uani d . 1 . . C C5B .5711(10) .9650(19) -.0913(4) .041(3) Uani d . 1 . . C H5BA .5129 .9839 -.1274 .049 Uiso calc R 1 . . H C6B .6965(10) .943(2) -.0999(5) .045(3) Uani d . 1 . . C H6BA .7238 .9509 -.1422 .054 Uiso calc R 1 . . H C7B .7912(8) .9089(16) -.0466(4) .0312(19) Uani d . 1 . . C C8B .9207(10) .8796(19) -.0550(5) .043(3) Uani d . 1 . . C H8BA .9507 .8781 -.0968 .051 Uiso calc R 1 . . H C9B 1.0043(9) .853(2) -.0010(6) .049(3) Uani d . 1 . . C H9BA 1.0918 .8344 -.0062 .058 Uiso calc R 1 . . H C10B .9595(9) .8534(18) .0619(5) .037(2) Uani d . 1 . . C H10B 1.0186 .8318 .0975 .045 Uiso calc R 1 . . H C11B .7536(8) .9105(15) .0194(4) .0291(18) Uani d . 1 . . C C12B .6154(7) .9352(14) .0295(4) .0264(17) Uani d . 1 . . C O1WA .1275(6) .3566(11) .2422(3) .0330(15) Uani d . 1 . . O O2WA .4215(6) .4738(12) .2699(4) .0441(19) Uani d . 1 . . O O1WB .9223(6) .8621(14) .2297(4) .057(2) Uani d . 1 . . O O2WB .6304(6) .9888(11) .2500(3) .0333(15) 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 Mn1A .0238(5) .0258(8) .0258(6) -.0008(6) .0008(4) .0011(6) S1A .0342(11) .0272(13) .0324(11) .0024(10) .0100(9) .0025(10) S2A .0206(7) .0230(11) .0308(9) -.0010(9) -.0002(7) .0025(10) O1A .048(4) .022(4) .049(4) .000(3) -.003(3) -.006(3) O2A .038(3) .039(4) .064(5) .001(4) .025(3) .012(4) O3A .044(3) .035(4) .035(3) -.006(3) -.013(3) -.004(3) N1A .032(4) .036(5) .046(4) .004(4) -.015(3) .007(5) N2A .031(4) .036(5) .034(4) .004(4) -.002(3) .000(4) C1A .042(5) .042(7) .061(6) .008(6) -.033(5) .005(6) C2A .068(8) .056(9) .092(10) .002(8) -.063(8) -.016(10) C3A .104(11) .052(9) .081(10) .018(10) -.067(9) -.013(9) C4A .100(9) .046(7) .023(5) .002(7) -.032(5) .000(5) C5A .119(13) .063(10) .034(6) .004(10) -.011(7) .001(7) C6A .120(12) .082(12) .013(4) .002(11) -.006(6) -.004(6) C7A .090(9) .053(8) .030(5) .022(8) .010(5) .009(6) C8A .064(8) .057(8) .070(8) .004(7) .042(7) .009(8) C9A .043(6) .067(9) .046(6) -.007(7) .000(5) .007(7) C10A .033(5) .059(8) .044(5) .003(5) .000(4) .026(6) C11A .061(6) .028(5) .026(4) .006(5) -.006(4) .000(4) C12A .065(6) .030(5) .010(3) .005(5) -.014(3) .006(4) Mn1B .0234(5) .0256(8) .0214(5) -.0016(6) -.0041(4) .0008(6) S1B .0435(13) .0250(12) .0338(11) -.0034(11) .0080(9) .0043(11) S2B .0196(8) .0212(11) .0318(10) -.0006(9) -.0034(7) .0007(9) O1B .036(4) .021(4) .058(5) -.001(3) -.019(3) .002(4) O2B .044(3) .030(4) .041(4) .003(3) .011(3) .001(3) O3B .032(3) .027(4) .055(4) -.002(3) -.017(3) .007(4) N1B .025(3) .023(4) .029(3) .009(3) .000(2) .006(3) N2B .024(3) .031(4) .034(4) .006(4) -.002(3) .001(4) C1B .026(4) .052(7) .025(4) .005(5) .002(3) .008(5) C2B .024(4) .062(8) .031(4) .008(5) -.004(3) .001(5) C3B .031(4) .039(6) .039(5) .003(5) -.017(4) .007(5) C4B .034(4) .038(6) .033(5) -.004(5) .000(3) .003(5) C5B .058(6) .049(7) .015(4) .003(6) -.011(4) -.008(5) C6B .056(6) .052(7) .025(4) .000(6) -.005(4) -.009(5) C7B .041(4) .032(5) .022(4) .007(5) .006(3) .003(4) C8B .049(5) .044(7) .037(5) .004(6) .016(4) -.009(5) C9B .030(4) .061(8) .056(6) -.007(5) .011(4) -.027(6) C10B .029(4) .044(6) .040(5) .009(5) .006(4) .000(5) C11B .038(4) .027(5) .023(4) .001(4) .003(3) -.002(4) C12B .029(4) .024(4) .026(4) -.003(4) .003(3) -.004(4) O1WA .039(3) .035(4) .023(3) .006(3) -.011(2) .005(3) O2WA .034(3) .038(4) .063(5) .009(3) .022(3) .017(4) O1WB .031(3) .057(6) .076(5) -.016(4) -.036(3) .022(5) O2WB .040(3) .032(4) .030(3) -.007(3) .011(3) -.010(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 Mn1A O2WA . 2.122(6) Y Mn1A O1WA . 2.173(6) Y Mn1A O1A 1_545 2.176(8) Y Mn1A N1A . 2.269(8) Y Mn1A N2A . 2.270(8) Y Mn1A S1A . 2.656(3) Y S1A S2A . 2.005(3) Y S2A O3A . 1.470(7) Y S2A O2A . 1.469(7) Y S2A O1A . 1.475(8) Y N1A C1A . 1.322(12) ? N1A C12A . 1.338(13) ? N2A C10A . 1.328(12) ? N2A C11A . 1.358(12) ? C1A C2A . 1.380(15) ? C2A C3A . 1.37(2) ? C3A C4A . 1.41(2) ? C4A C5A . 1.44(2) ? C4A C12A . 1.446(11) ? C5A C6A . 1.33(2) ? C6A C7A . 1.399(16) ? C7A C8A . 1.41(2) ? C7A C11A . 1.441(15) ? C8A C9A . 1.388(18) ? C9A C10A . 1.379(15) ? C11A C12A . 1.470(15) ? Mn1B O1WB . 2.149(6) Y Mn1B O2WB . 2.150(6) Y Mn1B O1B 1_545 2.177(8) Y Mn1B N2B . 2.270(7) Y Mn1B N1B . 2.289(6) Y Mn1B S1B . 2.642(3) Y S1B S2B . 2.007(3) Y S2B O3B . 1.465(6) Y S2B O2B . 1.466(7) Y S2B O1B . 1.494(7) Y N1B C1B . 1.310(10) ? N1B C12B . 1.337(10) ? N2B C10B . 1.336(10) ? N2B C11B . 1.358(10) ? C1B C2B . 1.443(11) ? C2B C3B . 1.358(13) ? C3B C4B . 1.391(12) ? C4B C5B . 1.428(13) ? C4B C12B . 1.441(12) ? C5B C6B . 1.334(14) ? C6B C7B . 1.435(12) ? C7B C8B . 1.383(12) ? C7B C11B . 1.430(11) ? C8B C9B . 1.367(15) ? C9B C10B . 1.397(14) ? C11B C12B . 1.473(11) ? _cod_database_code 2011694