#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011200.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_2011200 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 926 _journal_page_last 929 _publ_section_title ; Bis(1,10-phenanthroline-N,N')(thiosulfato-O,S)nickel(II)-water-methanol (1/0.9/1.4) and bis(2,2'-bipyridyl-N,N')(thiosulfato-O,S)nickel(II)-water-methanol (1/2/0.55) ; loop_ _publ_author_name "Freire, Eleonora" "Baggio, Sergio" "Baggio, Ricardo " "Mariezcurrena, Ra\'ul" _chemical_formula_moiety 'C20 H16 NiN4 O3 S2 , 2H2O, 0.55CH4 O' _chemical_formula_sum 'C20.55 H22.20 N4 Ni O5.55 S2' _chemical_formula_iupac '[Ni (O3 S2 ) (C10 H8 N2 )2 ], 2H2 O , 0.55CH4 O' _chemical_formula_weight 536.84 _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 20.754(4) _cell_length_b 20.895(4) _cell_length_c 14.402(3) _cell_angle_alpha 90.00 _cell_angle_beta 132.919(12) _cell_angle_gamma 90.00 _cell_volume 4573.7(17) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.56 _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 Ni1 .21820(6) .09475(4) .83918(8) .0405(3) Uani d . 1 . . Ni S1 .24397(13) .08333(9) .69632(18) .0553(5) Uani d . 1 . . S S2 .35144(12) .13402(9) .84032(18) .0494(5) Uani d . 1 . . S O1 .3395(3) .1416(2) .9303(4) .0484(12) Uani d . 1 . . O O2 .4315(3) .0982(3) .8990(5) .0698(16) Uani d . 1 . . O O3 .3515(4) .1963(2) .7949(6) .0744(18) Uani d . 1 . . O N1A .2167(3) .1216(2) .9766(5) .0422(14) Uani d D 1 . . N N2A .1478(4) .1809(3) .7651(6) .0519(16) Uani d D 1 . . N C1A .2522(5) .0895(3) 1.0826(6) .0496(18) Uani d D 1 . . C H1A .2821 .0517 1.0992 .060 Uiso calc R 1 . . H C2A .2469(6) .1092(4) 1.1685(8) .065(2) Uani d D 1 . . C H2A .2708 .0844 1.2392 .078 Uiso calc R 1 . . H C3A .2059(6) .1660(4) 1.1477(9) .075(3) Uani d D 1 . . C H3A .2027 .1810 1.2053 .090 Uiso calc R 1 . . H C4A .1695(5) .2003(4) 1.0404(8) .068(2) Uani d D 1 . . C H4A .1402 .2385 1.0233 .081 Uiso calc R 1 . . H C5A .1771(4) .1773(3) .9570(7) .0476(18) Uani d D 1 . . C C6A .1412(4) .2120(3) .8406(7) .055(2) Uani d D 1 . . C C7A .1042(5) .2727(3) .8096(9) .069(3) Uani d D 1 . . C H7A .1026 .2942 .8645 .082 Uiso calc R 1 . . H C8A .0702(6) .3005(5) .6989(10) .087(3) Uani d D 1 . . C H8A .0448 .3410 .6773 .104 Uiso calc R 1 . . H C9A .0737(6) .2683(4) .6196(9) .080(3) Uani d D 1 . . C H9A .0495 .2860 .5423 .096 Uiso calc R 1 . . H C10A .1141(5) .2090(4) .6569(7) .066(2) Uani d D 1 . . C H10A .1179 .1878 .6041 .080 Uiso calc R 1 . . H N1B .1101(3) .0344(2) .7418(5) .0434(14) Uani d D 1 . . N N2B .2788(3) .0085(2) .9252(5) .0428(14) Uani d D 1 . . N C1B .0259(4) .0508(4) .6467(7) .060(2) Uani d D 1 . . C H1B .0122 .0939 .6261 .072 Uiso calc R 1 . . H C2B -.0417(5) .0066(4) .5776(8) .071(3) Uani d D 1 . . C H2B -.0996 .0197 .5121 .085 Uiso calc R 1 . . H C3B -.0213(5) -.0567(4) .6077(8) .074(3) Uani d D 1 . . C H3B -.0655 -.0874 .5629 .089 Uiso calc R 1 . . H C4B .0652(5) -.0747(4) .7050(7) .060(2) Uani d D 1 . . C H4B .0801 -.1177 .7252 .072 Uiso calc R 1 . . H C5B .1298(4) -.0278(3) .7722(6) .0447(17) Uani d D 1 . . C C6B .2235(4) -.0415(3) .8796(6) .0432(17) Uani d D 1 . . C C7B .2548(5) -.1022(3) .9307(7) .061(2) Uani d D 1 . . C H7B .2161 -.1363 .9000 .073 Uiso calc R 1 . . H C8B .3435(6) -.1111(4) 1.0270(8) .076(3) Uani d D 1 . . C H8B .3656 -.1515 1.0629 .091 Uiso calc R 1 . . H C9B .3999(5) -.0606(4) 1.0705(7) .061(2) Uani d D 1 . . C H9B .4605 -.0665 1.1334 .074 Uiso calc R 1 . . H C10B .3651(4) -.0008(4) 1.0193(7) .056(2) Uani d D 1 . . C H10B .4029 .0341 1.0514 .067 Uiso calc R 1 . . H O1W .5654(4) .0382(3) 1.1495(6) .096(2) Uani d . 1 . . O O2WA .170(7) .216(6) .504(9) .09(3) Uani d P .26(13) . . O O2WB .218(6) .238(2) .538(4) .15(2) Uani d P .74(13) . . O O1X .4176(11) .2678(6) .7110(17) .118(6) Uani d PD .548(8) . . O C1X .4949(13) .2661(9) .8428(18) .093(7) Uani d PD .548(8) . . C 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 Ni1 .0376(5) .0341(5) .0401(5) .0018(4) .0227(4) -.0004(4) S1 .0578(12) .0549(12) .0441(11) -.0054(9) .0312(10) -.0091(9) S2 .0496(11) .0449(11) .0525(11) -.0030(9) .0343(10) -.0032(9) O1 .049(3) .045(3) .046(3) -.010(2) .030(3) -.008(2) O2 .049(3) .082(4) .069(4) .006(3) .037(3) -.011(3) O3 .109(5) .045(3) .087(4) -.017(3) .074(4) -.001(3) N1A .036(3) .037(3) .045(4) -.002(2) .024(3) -.005(3) N2A .046(3) .037(3) .057(4) .004(3) .029(3) .008(3) C1A .049(4) .048(4) .046(4) -.005(4) .029(4) -.007(4) C2A .078(6) .063(5) .059(5) -.008(5) .048(5) -.012(4) C3A .075(6) .083(7) .075(7) -.012(5) .054(6) -.021(5) C4A .063(5) .055(5) .094(7) -.007(4) .058(5) -.023(5) C5A .044(4) .035(4) .066(5) -.007(3) .038(4) -.011(4) C6A .033(4) .052(5) .068(5) -.003(3) .030(4) -.005(4) C7A .065(5) .034(4) .115(8) .014(4) .064(6) .007(5) C8A .065(6) .054(6) .133(10) .022(5) .064(7) .029(6) C9A .058(5) .070(6) .082(7) .017(5) .036(5) .037(6) C10A .053(5) .059(5) .056(5) .000(4) .025(4) .008(4) N1B .036(3) .044(3) .046(3) .000(3) .026(3) -.005(3) N2B .045(3) .041(3) .045(3) .003(3) .031(3) .002(3) C1B .045(5) .064(5) .061(5) .003(4) .032(4) -.002(4) C2B .042(5) .093(7) .052(5) -.008(5) .022(4) -.012(5) C3B .060(6) .093(7) .063(6) -.038(5) .039(5) -.033(5) C4B .065(5) .054(5) .061(5) -.019(4) .043(5) -.020(4) C5B .055(5) .046(4) .049(4) -.003(3) .042(4) -.005(3) C6B .053(4) .040(4) .043(4) .001(3) .036(4) .000(3) C7B .071(6) .047(5) .056(5) .001(4) .040(5) .007(4) C8B .103(8) .045(5) .083(7) .028(5) .064(7) .031(5) C9B .059(5) .072(6) .052(5) .031(5) .037(4) .030(4) C10B .041(4) .063(5) .060(5) .010(4) .033(4) .017(4) O1W .080(5) .087(5) .095(5) -.009(4) .050(4) -.029(4) O2WA .12(5) .09(4) .13(4) .05(3) .11(4) .08(3) O2WB .25(5) .093(14) .166(16) .07(2) .17(2) .063(14) O1X .169(15) .066(8) .195(18) -.026(9) .154(15) -.010(10) C1X .123(18) .077(13) .112(17) -.017(12) .093(16) .016(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 Ni1 N2B . 2.060(5) Y Ni1 N1B . 2.076(5) Y Ni1 N1A . 2.078(6) Y Ni1 N2A . 2.095(6) Y Ni1 O1 . 2.125(5) Y Ni1 S1 . 2.465(2) Y S1 S2 . 2.024(3) Y S2 O3 . 1.456(5) Y S2 O2 . 1.457(5) Y S2 O1 . 1.485(5) Y N1A C1A . 1.338(7) N N1A C5A . 1.341(7) N N2A C10A . 1.333(8) N N2A C6A . 1.352(8) N C1A C2A . 1.376(9) N C2A C3A . 1.371(9) N C3A C4A . 1.373(9) N C4A C5A . 1.397(8) N C5A C6A . 1.481(9) N C6A C7A . 1.388(8) N C7A C8A . 1.359(9) N C8A C9A . 1.370(10) N C9A C10A . 1.383(9) N N1B C1B . 1.337(7) N N1B C5B . 1.344(7) N N2B C10B . 1.332(7) N N2B C6B . 1.347(7) N C1B C2B . 1.381(8) N C2B C3B . 1.367(9) N C3B C4B . 1.380(9) N C4B C5B . 1.388(8) N C5B C6B . 1.470(8) N C6B C7B . 1.386(8) N C7B C8B . 1.368(9) N C8B C9B . 1.370(9) N C9B C10B . 1.379(8) N O2WA O2WB . .88(5) N O1X C1X . 1.425(10) N