#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009086.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_2009086 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1780 _journal_page_last 1784 _publ_section_title ; Triaqua(2,2'-bipyridyl-N,N')(thiosulfato-S)nickel(II) dihydrate and triaqua(1,10-phenanthroline-N,N')(thiosulfato-S)nickel(II) monohydrate ; _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _[local]_cod_cif_authors_sg_H-M 'P c' loop_ _publ_author_name 'Eleonora Freire' 'Sergio Baggio' 'Ricardo Baggio' 'Leopoldo Suescun' _chemical_formula_sum 'C10 H18 N2 Ni O8 S2' _chemical_formula_iupac '[Ni (S2 O3) (C10 H8 N2) (H2 O1)3], 2H2 O1' _chemical_formula_weight 417.09 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 12.377(3) _cell_length_b 6.9740(14) _cell_length_c 19.822(4) _cell_angle_alpha 90.00 _cell_angle_beta 102.82(3) _cell_angle_gamma 90.00 _cell_volume 1668.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.66 _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 Ni1A .26097(4) .91705(11) .07717(3) .02640(16) Uani d . 1 . . Ni S1A .29284(12) .5909(2) .12717(8) .0331(3) Uani d . 1 . . S S2A .15580(12) .5368(2) .16418(7) .0295(3) Uani d . 1 . . S O1A .1726(5) .3571(7) .2022(3) .0448(12) Uani d . 1 . . O O2A .1426(4) .6952(7) .2104(2) .0386(10) Uani d . 1 . . O O3A .0607(4) .5282(8) .1053(3) .0442(11) Uani d . 1 . . O O1WA .2460(4) 1.0123(7) .1735(2) .0356(9) Uani d . 1 . . O H1A1 .223(4) 1.117(6) .181(3) .015(13) Uiso d . 1 . . H H1A2 .219(7) .927(8) .191(4) .06(3) Uiso d . 1 . . H O2WA .0933(4) .8703(8) .0425(2) .0349(9) Uani d . 1 . . O H2A1 .050(6) .951(9) .045(5) .05(3) Uiso d . 1 . . H H2A2 .075(8) .766(8) .057(5) .08(4) Uiso d . 1 . . H O3WA .2286(4) 1.1963(7) .0368(2) .0384(10) Uani d . 1 . . O H3A1 .172(5) 1.196(12) .007(4) .06(3) Uiso d . 1 . . H H3A2 .232(8) 1.291(11) .062(4) .08(4) Uiso d . 1 . . H N1A .4286(5) .9664(8) .0993(3) .0332(11) Uani d . 1 . . N N2A .2988(4) .8574(8) -.0173(2) .0311(10) Uani d . 1 . . N C1A .4914(6) 1.0104(12) .1617(4) .0491(18) Uani d . 1 . . C H1AA .4575 1.0232 .1989 .059 Uiso calc R 1 . . H C2A .6041(7) 1.0373(13) .1728(5) .060(2) Uani d . 1 . . C H2AA .6456 1.0651 .2169 .072 Uiso calc R 1 . . H C3A .6543(6) 1.0224(13) .1180(6) .063(2) Uani d . 1 . . C H3AA .7302 1.0413 .1241 .075 Uiso calc R 1 . . H C4A .5897(6) .9788(12) .0531(5) .0506(19) Uani d . 1 . . C H4AA .6217 .9697 .0150 .061 Uiso calc R 1 . . H C5A .4362(7) .8850(11) -.0834(4) .0487(18) Uani d . 1 . . C H5AA .5090 .9115 -.0854 .058 Uiso calc R 1 . . H C6A .3602(9) .8359(12) -.1420(4) .058(2) Uani d . 1 . . C H6AA .3815 .8275 -.1841 .069 Uiso calc R 1 . . H C7A .2522(8) .7991(12) -.1390(4) .0521(19) Uani d . 1 . . C H7AA .1995 .7661 -.1785 .062 Uiso calc R 1 . . H C8A .2245(6) .8127(10) -.0752(3) .0412(14) Uani d . 1 . . C H8AA .1516 .7899 -.0724 .049 Uiso calc R 1 . . H C9A .4780(6) .9490(9) .0459(4) .0348(14) Uani d . 1 . . C C10A .4037(6) .8948(9) -.0206(3) .0342(13) Uani d . 1 . . C Ni1B -.26198(5) .45771(11) -.07647(3) .02673(16) Uani d . 1 . . Ni S1B -.29047(12) .7850(2) -.12775(8) .0334(3) Uani d . 1 . . S S2B -.15216(11) .8312(2) -.16455(7) .0295(3) Uani d . 1 . . S O1B -.1661(4) 1.0140(7) -.2017(3) .0392(10) Uani d . 1 . . O O2B -.1408(5) .6718(7) -.2108(3) .0453(11) Uani d . 1 . . O O3B -.0575(4) .8393(8) -.1057(3) .0458(12) Uani d . 1 . . O O1WB -.2456(4) .3599(7) -.1726(2) .0365(9) Uani d . 1 . . O H1B1 -.189(7) .39(2) -.186(6) .09(4) Uiso d . 1 . . H H1B2 -.260(18) .25(2) -.182(15) .33(16) Uiso d . 1 . . H O2WB -.0944(4) .5042(8) -.0404(2) .0367(10) Uani d . 1 . . O H2B1 -.070(6) .601(7) -.058(4) .04(2) Uiso d . 1 . . H H2B2 -.056(8) .414(9) -.046(6) .09(4) Uiso d . 1 . . H O3WB -.2288(4) .1758(7) -.0353(2) .0379(10) Uani d . 1 . . O H3B1 -.234(6) .093(8) -.064(3) .031(19) Uiso d . 1 . . H H3B2 -.169(5) .175(12) -.009(4) .06(3) Uiso d . 1 . . H N1B -.4287(5) .4090(8) -.0984(3) .0339(12) Uani d . 1 . . N N2B -.2982(4) .5177(7) .0181(2) .0297(10) Uani d . 1 . . N C1B -.4924(6) .3643(11) -.1609(4) .0442(15) Uani d . 1 . . C H1BA -.4591 .3533 -.1984 .053 Uiso calc R 1 . . H C2B -.6041(6) .3344(12) -.1711(4) .055(2) Uani d . 1 . . C H2BA -.6460 .3069 -.2151 .067 Uiso calc R 1 . . H C3B -.6537(6) .3455(12) -.1157(5) .057(2) Uani d . 1 . . C H3BA -.7292 .3222 -.1216 .068 Uiso calc R 1 . . H C4B -.5913(6) .3910(11) -.0521(5) .0459(17) Uani d . 1 . . C H4BA -.6238 .4004 -.0142 .055 Uiso calc R 1 . . H C5B -.4351(7) .4834(12) .0845(4) .0485(18) Uani d . 1 . . C H5BA -.5080 .4572 .0864 .058 Uiso calc R 1 . . H C6B -.3578(8) .5284(12) .1437(4) .055(2) Uani d . 1 . . C H6BA -.3781 .5319 .1861 .066 Uiso calc R 1 . . H C7B -.2523(8) .5675(12) .1400(4) .054(2) Uani d . 1 . . C H7BA -.1993 .5969 .1798 .065 Uiso calc R 1 . . H C8B -.2241(6) .5633(10) .0760(3) .0421(15) Uani d . 1 . . C H8BA -.1520 .5929 .0733 .051 Uiso calc R 1 . . H C9B -.4775(6) .4233(9) -.0445(4) .0342(14) Uani d . 1 . . C C10B -.4024(6) .4776(10) .0216(3) .0346(13) Uani d . 1 . . C O1W .0434(4) .2105(8) -.0696(3) .0439(11) Uani d . 1 . . O H11 .049(10) .270(14) -.102(4) .10(5) Uiso d . 1 . . H H12 .013(8) .108(9) -.077(5) .07(3) Uiso d . 1 . . H O2W -.0456(4) 1.1564(8) .0742(3) .0432(11) Uani d . 1 . . O H21 -.010(9) 1.257(10) .084(5) .09(4) Uiso d . 1 . . H H22 -.045(5) 1.103(8) .110(2) .020(10) Uiso d . 1 . . H O3W -.0557(7) 1.0598(12) -.3138(4) .072(2) Uani d . 1 . . O H31 -.072(6) 1.034(11) -.277(3) .04(2) Uiso d . 1 . . H H32 -.002(6) 1.132(13) -.306(5) .08(3) Uiso d . 1 . . H O4W .0518(7) .5699(12) .3222(4) .069(2) Uani d . 1 . . O H41 .080(14) .49(3) .300(6) .06(3) Uiso d . 1 . . H H42 -.002(4) .614(8) .295(3) .05(2) Uiso 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 Ni1A .0245(3) .0336(4) .0217(3) .0005(3) .0064(3) -.0024(3) S1A .0332(7) .0349(7) .0338(7) .0049(6) .0132(6) -.0018(6) S2A .0344(7) .0305(7) .0248(6) .0013(6) .0094(5) .0007(6) O1A .067(3) .032(2) .039(2) .010(2) .019(2) .006(2) O2A .044(3) .039(2) .039(2) .001(2) .021(2) -.006(2) O3A .038(3) .051(3) .040(2) -.010(2) .000(2) .007(2) O1WA .051(3) .032(2) .0269(19) .0002(19) .0143(18) -.0047(16) O2WA .026(2) .043(3) .034(2) .004(2) .0051(17) .005(2) O3WA .044(3) .040(3) .029(2) -.001(2) .004(2) .000(2) N1A .025(3) .039(3) .033(3) .000(2) .003(2) .003(2) N2A .034(3) .035(3) .026(2) .004(2) .009(2) -.0034(19) C1A .038(4) .056(4) .047(4) -.003(3) -.005(3) .002(3) C2A .041(4) .059(5) .067(5) -.004(4) -.015(4) .003(4) C3A .027(3) .057(5) .098(7) -.004(3) .004(4) .011(5) C4A .030(4) .050(4) .075(6) .003(3) .018(4) .009(4) C5A .063(5) .043(4) .052(4) .004(4) .038(4) .005(3) C6A .096(7) .046(4) .043(4) .006(4) .039(4) .000(3) C7A .076(6) .050(4) .029(3) -.002(4) .010(3) -.011(3) C8A .045(4) .049(4) .029(3) .001(3) .007(3) -.007(3) C9A .026(3) .032(3) .049(4) .000(2) .014(3) .003(2) C10A .037(3) .033(3) .037(3) .006(3) .018(3) .005(2) Ni1B .0235(3) .0355(4) .0219(3) .0007(3) .0065(3) -.0016(3) S1B .0297(7) .0362(8) .0368(7) .0036(6) .0127(6) .0022(6) S2B .0279(6) .0323(7) .0289(6) .0003(6) .0077(5) .0007(6) O1B .047(3) .037(2) .037(2) .003(2) .016(2) .007(2) O2B .057(3) .041(3) .045(3) .000(2) .027(2) -.004(2) O3B .034(2) .050(3) .048(3) -.007(2) -.003(2) .013(2) O1WB .047(3) .036(2) .029(2) .001(2) .0149(19) -.0019(19) O2WB .029(2) .048(3) .033(2) .004(2) .0072(18) .007(2) O3WB .039(2) .036(2) .037(2) .003(2) .005(2) -.001(2) N1B .031(3) .041(3) .029(3) .000(2) .006(2) .005(2) N2B .033(3) .032(2) .026(2) .003(2) .011(2) -.0020(19) C1B .039(4) .053(4) .037(3) -.004(3) .000(3) .003(3) C2B .040(4) .056(5) .058(4) -.008(3) -.016(3) .010(4) C3B .027(3) .057(5) .083(6) -.003(3) .006(3) .015(4) C4B .029(3) .045(4) .067(5) .000(3) .017(3) .008(3) C5B .056(5) .055(4) .046(4) .007(4) .035(4) .007(3) C6B .082(6) .062(5) .029(3) .002(4) .029(4) -.002(3) C7B .078(6) .058(5) .027(3) .008(4) .010(3) -.006(3) C8B .046(4) .056(4) .024(3) .001(3) .008(3) -.003(3) C9B .032(3) .036(3) .037(3) .004(2) .013(3) .008(2) C10B .037(3) .038(3) .034(3) .008(3) .018(3) .004(3) O1W .042(3) .046(3) .042(3) .001(2) .007(2) .004(2) O2W .044(3) .046(3) .039(2) .001(2) .008(2) .006(2) O3W .078(5) .091(5) .058(4) -.036(4) .036(4) -.026(3) O4W .073(5) .079(5) .064(4) -.018(4) .037(4) -.020(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 Ni1A N1A . 2.052(6) Y Ni1A N2A . 2.071(5) Y Ni1A O1WA . 2.069(4) Y Ni1A O2WA . 2.062(5) Y Ni1A O3WA . 2.110(5) Y Ni1A S1A . 2.4772(18) Y S1A S2A . 2.027(2) Y S2A O1A . 1.453(5) Y S2A O2A . 1.467(5) Y S2A O3A . 1.464(5) Y O1WA H1A1 . .81(4) N O1WA H1A2 . .80(4) N O2WA H2A1 . .79(4) N O2WA H2A2 . .84(4) N O3WA H3A1 . .80(4) N O3WA H3A2 . .82(4) N N1A C9A . 1.340(9) N N1A C1A . 1.343(9) N N2A C8A . 1.338(8) N N2A C10A . 1.340(8) N C1A C2A . 1.376(11) N C1A H1AA . .9300 N C2A C3A . 1.370(14) N C2A H2AA . .9300 N C3A C4A . 1.389(14) N C3A H3AA . .9300 N C4A C9A . 1.374(10) N C4A H4AA . .9300 N C5A C6A . 1.367(13) N C5A C10A . 1.392(9) N C5A H5AA . .9300 N C6A C7A . 1.375(13) N C6A H6AA . .9300 N C7A C8A . 1.385(9) N C7A H7AA . .9300 N C8A H8AA . .9300 N C9A C10A . 1.478(10) N Ni1B N1B . 2.041(6) Y Ni1B N2B . 2.065(5) Y Ni1B O1WB . 2.075(4) Y Ni1B O2WB . 2.064(5) Y Ni1B O3WB . 2.133(5) Y Ni1B S1B . 2.4914(18) Y S1B S2B . 2.030(2) Y S2B O1B . 1.463(5) Y S2B O2B . 1.468(5) Y S2B O3B . 1.459(5) Y O1WB H1B1 . .83(4) N O1WB H1B2 . .83(7) N O2WB H2B1 . .84(4) N O2WB H2B2 . .81(4) N O3WB H3B1 . .80(4) N O3WB H3B2 . .81(4) N N1B C9B . 1.342(9) N N1B C1B . 1.348(9) N N2B C10B . 1.336(8) N N2B C8B . 1.338(8) N C1B C2B . 1.368(10) N C1B H1BA . .9300 N C2B C3B . 1.375(13) N C2B H2BA . .9300 N C3B C4B . 1.361(13) N C3B H3BA . .9300 N C4B C9B . 1.402(10) N C4B H4BA . .9300 N C5B C6B . 1.375(12) N C5B C10B . 1.394(9) N C5B H5BA . .9300 N C6B C7B . 1.352(13) N C6B H6BA . .9300 N C7B C8B . 1.388(9) N C7B H7BA . .9300 N C8B H8BA . .9300 N C9B C10B . 1.478(10) N O1W H11 . .78(4) N O1W H12 . .81(4) N O2W H21 . .83(4) N O2W H22 . .80(4) N O3W H31 . .82(4) N O3W H32 . .83(4) N O4W H41 . .82(4) N O4W H42 . .81(3) N _cod_database_code 2009086