#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012361.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_2012361 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1403 _journal_page_last 1404 _publ_section_title ; Bis(2,2':6',2''-terpyridine-\k^3^N)manganese(II) tetrathionate trihydrate ; _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 "Freire, Eleonora" "Baggio, Sergio" "Garland, Maria Teresa" "Baggio, Ricardo" _chemical_formula_moiety 'C30 H22 Mn N6 2+, S4 O6 2-, 3H2 O' _chemical_formula_sum 'C30 H28 Mn N6 O9 S4' _chemical_formula_iupac '[Mn (C15 H11 N3)2] (S4 O6), 3H2 O1' _chemical_formula_weight 799.76 _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 8.783(3) _cell_length_b 18.594(7) _cell_length_c 21.556(12) _cell_angle_alpha 90.00 _cell_angle_beta 94.05(4) _cell_angle_gamma 90.00 _cell_volume 3512(3) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.513 _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 .73909(6) .90700(3) .73746(3) .04484(18) Uani d . 1 . . Mn S1 .79113(14) 1.11698(7) .56935(5) .0647(3) Uani d . 1 . . S S4 .9361(2) 1.34439(15) .54085(9) .1375(8) Uani d . 1 . . S S2 .83764(18) 1.21068(9) .62393(6) .0915(5) Uani d . 1 . . S S3 1.02169(18) 1.25314(11) .58972(8) .1144(6) Uani d . 1 . . S O1 .7645(4) 1.13928(19) .50672(13) .0815(10) Uani d . 1 . . O O2 .6585(4) 1.0915(2) .59754(16) .0972(11) Uani d . 1 . . O O3 .9210(4) 1.0718(2) .57962(18) .1211(15) Uani d . 1 . . O O4 .8989(9) 1.3953(3) .5885(3) .223(3) Uani d . 1 . . O O5 .8120(6) 1.3254(3) .5008(2) .224(4) Uani d . 1 . . O O6 1.0646(6) 1.3702(4) .5107(3) .204(3) Uani d . 1 . . O N1A .6491(4) .7966(2) .76096(17) .0573(9) Uani d . 1 . . N N2A .6966(4) .9053(2) .83637(15) .0631(10) Uani d . 1 . . N N3A .8180(4) 1.0128(2) .77742(17) .0603(10) Uani d . 1 . . N C1A .6375(5) .7408(3) .7220(2) .0698(13) Uani d . 1 . . C H1AA .6716 .7469 .6825 .084 Uiso calc R 1 . . H C2A .5783(6) .6745(3) .7365(3) .0989(19) Uani d . 1 . . C H2AA .5691 .6379 .7070 .119 Uiso calc R 1 . . H C3A .5346(7) .6647(4) .7941(4) .114(2) Uani d . 1 . . C H3AA .4961 .6204 .8055 .137 Uiso calc R 1 . . H C4A .5467(6) .7196(4) .8360(3) .0875(18) Uani d . 1 . . C H4AA .5164 .7127 .8761 .105 Uiso calc R 1 . . H C5A .6052(5) .7869(3) .8187(2) .0669(13) Uani d . 1 . . C C6A .6212(5) .8487(4) .8587(2) .0788(17) Uani d . 1 . . C C7A .5605(7) .8537(5) .9175(3) .117(2) Uani d . 1 . . C H7AA .5055 .8160 .9334 .141 Uiso calc R 1 . . H C8A .5862(10) .9171(6) .9508(3) .149(4) Uani d . 1 . . C H8AA .5474 .9213 .9896 .179 Uiso calc R 1 . . H C9A .6658(9) .9733(5) .9288(3) .125(3) Uani d . 1 . . C H9AA .6841 1.0149 .9520 .150 Uiso calc R 1 . . H C10A .7190(6) .9650(4) .8692(2) .0822(17) Uani d . 1 . . C C11A .8050(6) 1.0237(3) .8388(2) .0761(15) Uani d . 1 . . C C12A .8693(9) 1.0834(4) .8679(3) .122(3) Uani d . 1 . . C H12A .8581 1.0906 .9100 .146 Uiso calc R 1 . . H C13A .9484(9) 1.1319(4) .8361(5) .134(3) Uani d . 1 . . C H13A .9976 1.1702 .8568 .161 Uiso calc R 1 . . H C14A .9554(7) 1.1242(3) .7738(4) .107(2) Uani d . 1 . . C H14A 1.0029 1.1583 .7502 .129 Uiso calc R 1 . . H C15A .8881(6) 1.0626(3) .7466(3) .0747(14) Uani d . 1 . . C H15A .8933 1.0564 .7040 .090 Uiso calc R 1 . . H N1B .5121(3) .94978(17) .69894(14) .0444(8) Uani d . 1 . . N N2B .7332(3) .89997(16) .63631(12) .0380(7) Uani d . 1 . . N N3B .9664(3) .86567(17) .71327(14) .0455(8) Uani d . 1 . . N C1B .4056(5) .9758(2) .7339(2) .0626(12) Uani d . 1 . . C H1BA .4248 .9766 .7769 .075 Uiso calc R 1 . . H C2B .2694(5) 1.0012(3) .7087(2) .0677(13) Uani d . 1 . . C H2BA .1978 1.0193 .7344 .081 Uiso calc R 1 . . H C3B .2378(5) 1.0003(2) .6462(3) .0714(14) Uani d . 1 . . C H3BA .1454 1.0179 .6287 .086 Uiso calc R 1 . . H C4B .3463(5) .9727(2) .6092(2) .0648(13) Uani d . 1 . . C H4BA .3271 .9704 .5662 .078 Uiso calc R 1 . . H C5B .4833(4) .9484(2) .63695(18) .0461(10) Uani d . 1 . . C C6B .6095(4) .9201(2) .60085(17) .0432(9) Uani d . 1 . . C C7B .6054(5) .9146(2) .53711(18) .0591(11) Uani d . 1 . . C H7BA .5180 .9280 .5130 .071 Uiso calc R 1 . . H C8B .7321(6) .8888(3) .50876(19) .0687(14) Uani d . 1 . . C H8BA .7307 .8849 .4657 .082 Uiso calc R 1 . . H C9B .8588(5) .8694(2) .54542(18) .0588(12) Uani d . 1 . . C H9BA .9454 .8529 .5274 .071 Uiso calc R 1 . . H C10B .8575(4) .8742(2) .60905(17) .0426(9) Uani d . 1 . . C C11B .9862(4) .8533(2) .65286(17) .0443(9) Uani d . 1 . . C C12B 1.1187(5) .8213(2) .6342(2) .0605(12) Uani d . 1 . . C H12B 1.1305 .8127 .5923 .073 Uiso calc R 1 . . H C13B 1.2318(5) .8027(3) .6785(2) .0719(14) Uani d . 1 . . C H13B 1.3203 .7806 .6667 .086 Uiso calc R 1 . . H C14B 1.2150(5) .8162(3) .7389(2) .0676(13) Uani d . 1 . . C H14B 1.2925 .8049 .7690 .081 Uiso calc R 1 . . H C15B 1.0815(5) .8471(2) .7557(2) .0606(12) Uani d . 1 . . C H15B 1.0696 .8555 .7977 .073 Uiso calc R 1 . . H O1W .5605(5) 1.2532(3) .4533(2) .1218(15) Uani d D 1 . . O H1WA .592(4) 1.2200(10) .4820(10) .146 Uiso d D 1 . . H H1WB .603(4) 1.2968(7) .4610(10) .146 Uiso d D 1 . . H O2W .2695(6) 1.3164(3) .41982(19) .1432(18) Uani d D 1 . . O H2WA .341(3) 1.283(2) .4290(10) .172 Uiso d D 1 . . H H2WB .208(3) 1.325(2) .4510(10) .172 Uiso d D 1 . . H O3W .2949(9) 1.4719(5) .3711(3) .116(3) Uani d D 1 . . O H3WA .346(2) 1.4328(7) .3860(10) .139 Uiso d D 1 . . H H3WB .241(7) 1.493(2) .4010(10) .139 Uiso d 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 .0439(3) .0499(4) .0409(3) .0037(3) .0041(2) .0013(3) S1 .0595(7) .0744(9) .0599(7) .0068(6) .0017(5) -.0152(6) S4 .1168(14) .208(2) .0860(11) -.0610(16) -.0036(10) .0350(14) S2 .1095(11) .0962(12) .0708(8) -.0195(9) .0194(8) -.0281(8) S3 .0778(10) .1383(16) .1265(13) -.0238(11) .0031(9) -.0361(12) O1 .087(2) .092(3) .065(2) -.011(2) .0000(17) -.0057(18) O2 .099(3) .091(3) .106(3) -.012(2) .039(2) -.013(2) O3 .101(3) .134(4) .124(3) .055(3) -.026(2) -.038(3) O4 .377(11) .157(6) .140(5) .023(6) .051(6) -.005(4) O5 .236(6) .257(7) .161(5) -.156(6) -.106(5) .115(5) O6 .161(5) .271(8) .182(5) -.096(5) .028(4) .039(5) N1A .052(2) .052(3) .068(2) .0036(18) .0118(18) .017(2) N2A .063(2) .084(3) .0420(19) .023(2) .0019(17) .000(2) N3A .060(2) .055(3) .064(2) .013(2) -.0084(18) -.014(2) C1A .064(3) .052(3) .095(4) .004(3) .017(3) .016(3) C2A .094(4) .049(4) .157(6) .004(3) .035(4) .023(4) C3A .089(4) .073(5) .183(8) .014(4) .038(5) .048(5) C4A .063(3) .089(5) .113(5) .021(3) .029(3) .057(4) C5A .053(3) .070(4) .080(3) .020(3) .024(2) .027(3) C6A .060(3) .119(5) .060(3) .040(3) .024(2) .040(3) C7A .125(5) .157(7) .076(4) .039(5) .049(4) .038(4) C8A .192(8) .200(10) .061(4) .095(8) .051(5) .013(5) C9A .166(7) .150(7) .061(4) .070(6) .015(4) .000(4) C10A .097(4) .099(5) .049(3) .048(4) -.003(3) -.015(3) C11A .082(4) .069(4) .073(3) .031(3) -.024(3) -.024(3) C12A .149(7) .102(6) .107(5) .021(5) -.040(5) -.060(5) C13A .130(7) .070(5) .191(9) .014(5) -.078(6) -.043(6) C14A .094(4) .063(4) .157(6) .001(3) -.043(4) .000(4) C15A .067(3) .059(4) .097(4) .007(3) -.005(3) -.012(3) N1B .0384(17) .039(2) .056(2) .0042(15) .0061(15) -.0035(16) N2B .0417(17) .0287(18) .0430(16) -.0001(15) .0006(13) -.0008(14) N3B .0419(18) .041(2) .0537(19) .0030(16) .0018(15) .0079(16) C1B .053(3) .043(3) .092(3) .005(2) .009(2) .000(2) C2B .056(3) .058(3) .091(4) .011(2) .013(3) .002(3) C3B .041(3) .049(3) .124(4) .009(2) -.002(3) .013(3) C4B .048(3) .050(3) .093(3) .002(2) -.017(2) .004(3) C5B .044(2) .030(2) .064(3) -.0018(19) .0043(19) .001(2) C6B .043(2) .034(2) .051(2) -.0048(18) -.0079(17) .0011(18) C7B .056(3) .066(3) .054(2) -.002(2) -.012(2) .003(2) C8B .085(3) .078(4) .044(2) .001(3) .008(2) .000(2) C9B .073(3) .055(3) .050(2) .012(2) .015(2) .000(2) C10B .049(2) .034(2) .046(2) .0001(19) .0047(18) -.0026(18) C11B .042(2) .038(2) .055(2) .0008(19) .0117(18) .0010(19) C12B .056(3) .053(3) .074(3) .007(2) .018(2) .003(2) C13B .056(3) .065(3) .095(4) .028(3) .007(3) .016(3) C14B .039(2) .078(4) .085(3) .003(2) -.006(2) .025(3) C15B .061(3) .062(3) .057(3) -.003(2) -.006(2) .012(2) O1W .100(3) .103(3) .161(4) .017(3) -.001(3) -.015(3) O2W .129(4) .201(6) .099(3) .030(4) .005(3) .005(3) O3W .131(4) .140(5) .081(3) -.067(5) .023(3) -.005(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 Mn1 N2B . 2.181(3) ? Mn1 N2A . 2.191(3) ? Mn1 N3B . 2.235(3) ? Mn1 N3A . 2.238(4) ? Mn1 N1B . 2.250(3) ? Mn1 N1A . 2.270(4) ? S1 O1 . 1.416(3) ? S1 O3 . 1.421(3) ? S1 O2 . 1.432(3) ? S1 S2 . 2.126(2) ? S4 O5 . 1.387(4) ? S4 O6 . 1.425(4) ? S4 O4 . 1.451(5) ? S4 S3 . 2.108(3) ? S2 S3 . 1.987(2) ? N1A C1A . 1.333(6) ? N1A C5A . 1.341(5) ? N2A C10A . 1.323(6) ? N2A C6A . 1.349(6) ? N3A C15A . 1.317(6) ? N3A C11A . 1.350(6) ? C1A C2A . 1.381(7) ? C1A H1AA . .9300 ? C2A C3A . 1.338(8) ? C2A H2AA . .9300 ? C3A C4A . 1.363(8) ? C3A H3AA . .9300 ? C4A C5A . 1.413(7) ? C4A H4AA . .9300 ? C5A C6A . 1.438(7) ? C6A C7A . 1.414(7) ? C7A C8A . 1.388(11) ? C7A H7AA . .9300 ? C8A C9A . 1.361(11) ? C8A H8AA . .9300 ? C9A C10A . 1.406(7) ? C9A H9AA . .9300 ? C10A C11A . 1.503(8) ? C11A C12A . 1.378(8) ? C12A C13A . 1.354(10) ? C12A H12A . .9300 ? C13A C14A . 1.356(9) ? C13A H13A . .9300 ? C14A C15A . 1.399(7) ? C14A H14A . .9300 ? C15A H15A . .9300 ? N1B C1B . 1.333(5) ? N1B C5B . 1.343(5) ? N2B C6B . 1.337(4) ? N2B C10B . 1.363(4) ? N3B C11B . 1.345(4) ? N3B C15B . 1.360(5) ? C1B C2B . 1.364(6) ? C1B H1BA . .9300 ? C2B C3B . 1.354(6) ? C2B H2BA . .9300 ? C3B C4B . 1.385(6) ? C3B H3BA . .9300 ? C4B C5B . 1.382(5) ? C4B H4BA . .9300 ? C5B C6B . 1.494(5) ? C6B C7B . 1.376(5) ? C7B C8B . 1.392(6) ? C7B H7BA . .9300 ? C8B C9B . 1.367(6) ? C8B H8BA . .9300 ? C9B C10B . 1.375(5) ? C9B H9BA . .9300 ? C10B C11B . 1.473(5) ? C11B C12B . 1.392(5) ? C12B C13B . 1.372(6) ? C12B H12B . .9300 ? C13B C14B . 1.345(6) ? C13B H13B . .9300 ? C14B C15B . 1.377(6) ? C14B H14B . .9300 ? C15B H15B . .9300 ? O1W H1WA . .90(2) ? O1W H1WB . .903(19) ? O2W H2WA . .90(3) ? O2W H2WB . .90(3) ? O3W H3WA . .90(2) ? O3W H3WB . .91(4) ? _cod_database_code 2012361