#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006259.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_2006259 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 661 _journal_page_last 663 _publ_section_title ; Hexaamminecobalt(III) Thiosulfate Chloride Monohydrate ; _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 'Sobolev, Alexander N.' 'Figgis, Brian N.' _chemical_name_common 'hexaamminecobalt(III) thiosulfate monohydrate' _chemical_formula_moiety 'Co(NH3)6.S2O3.Cl.H2O' _chemical_formula_sum 'Cl Co H20 N6 O4 S2' _[local]_cod_chemical_formula_sum_orig 'H20 Cl Co N6 O4 S2' _chemical_formula_structural 'Co(NH3)6.S2O3.Cl.H2O' _chemical_formula_analytical 'H20 Cl Co N6 O4 S2' _chemical_formula_iupac '[Co (N H3)6] [S2 O3] Cl , H2 O' _chemical_formula_weight 326.72 _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 7.0940(10) _cell_length_b 13.770(3) _cell_length_c 12.648(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.57(2) _cell_angle_gamma 90.00 _cell_volume 1235.5(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.757 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0322 _refine_ls_wR_factor_obs .0736 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Co1 .0000 .5000 .0000 .0206(2) Uani d S 1 . Co N1 .0142(5) .3987(2) .1081(2) .0292(6) Uani d . 1 . N H11 .024(5) .424(3) .166(3) .038(11) Uiso d . 1 . H H12 .103(6) .366(3) .099(3) .038(12) Uiso d . 1 . H H13 -.084(6) .356(3) .107(3) .056(13) Uiso d . 1 . H N2 .2044(4) .5694(3) .0736(2) .0303(7) Uani d . 1 . N H21 .289(7) .533(3) .095(3) .055(14) Uiso d . 1 . H H22 .272(7) .606(4) .033(4) .075(16) Uiso d . 1 . H H23 .172(7) .602(4) .124(4) .072(16) Uiso d . 1 . H N3 -.1907(4) .5651(2) .0865(2) .0287(6) Uani d . 1 . N H31 -.240(6) .610(4) .051(4) .064(15) Uiso d . 1 . H H32 -.149(5) .582(3) .145(3) .031(10) Uiso d . 1 . H H33 -.271(6) .522(3) .103(3) .040(11) Uiso d . 1 . H Co2 .5000 .0000 .0000 .0210(2) Uani d S 1 . Co N4 .5244(5) .0364(3) .1492(2) .0356(7) Uani d . 1 . N H41 .508(6) -.015(3) .188(3) .059(14) Uiso d . 1 . H H42 .637(8) .058(3) .164(4) .070(16) Uiso d . 1 . H H43 .470(7) .088(4) .168(3) .065(16) Uiso d . 1 . H N5 .2904(5) .0912(2) -.0169(3) .0323(7) Uani d . 1 . N H51 .213(7) .090(4) .025(4) .076(19) Uiso d . 1 . H H52 .328(7) .154(4) -.003(4) .082(17) Uiso d . 1 . H H53 .243(7) .086(4) -.072(4) .077(19) Uiso d . 1 . H N6 .6785(5) .1023(3) -.0390(3) .0328(7) Uani d . 1 . N H61 .702(6) .146(3) .008(4) .059(14) Uiso d . 1 . H H62 .630(8) .146(4) -.086(5) .10(2) Uiso d . 1 . H H63 .764(6) .074(3) -.058(3) .053(14) Uiso d . 1 . H S1 .50280(11) .31455(5) .13779(6) .0260(2) Uani d . 1 . S S2 .4225(2) .25930(8) .27482(7) .0510(3) Uani d . 1 . S O1 .5134(4) .4209(2) .1455(2) .0450(6) Uani d . 1 . O O2 .3641(4) .2884(2) .0562(2) .0464(7) Uani d . 1 . O O3 .6871(3) .2735(2) .1108(2) .0467(7) Uani d . 1 . O Cl -.00444(12) .03708(7) .17484(6) .0409(3) Uani d . 1 . Cl O1W -.0568(5) .2528(2) .3217(3) .0640(8) Uani d D 1 . O H1W .056(3) .258(4) .298(4) .096 Uiso d D 1 . H H2W -.139(6) .224(4) .282(4) .096 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 Co1 .0209(3) .0239(3) .0170(3) -.0008(2) .0010(2) .0006(2) N1 .028(2) .034(2) .026(2) -.0007(15) .0015(13) .0045(13) N2 .027(2) .037(2) .026(2) -.0051(14) -.0015(13) -.0031(14) N3 .028(2) .034(2) .024(2) .0030(14) .0030(13) -.0005(14) Co2 .0256(3) .0200(3) .0174(3) -.0020(2) .0022(2) -.0008(2) N4 .049(2) .036(2) .0213(14) -.001(2) .0008(14) -.0026(14) N5 .030(2) .030(2) .037(2) .0011(13) .0006(15) -.0011(14) N6 .032(2) .028(2) .039(2) -.0042(14) .0084(14) -.002(2) S1 .0282(4) .0212(4) .0287(4) -.0015(3) .0043(3) -.0037(3) S2 .0746(8) .0466(6) .0320(5) -.0098(5) .0161(5) .0006(4) O1 .054(2) .0252(13) .056(2) -.0047(12) .0108(13) -.0032(11) O2 .057(2) .040(2) .0422(15) .0078(13) -.0197(13) -.0087(12) O3 .0322(14) .0404(15) .068(2) -.0030(12) .0180(12) -.0131(13) Cl .0375(5) .0602(6) .0250(4) -.0033(4) .0001(3) -.0011(4) O1W .071(2) .057(2) .064(2) .005(2) .006(2) .008(2) 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 Co1 N1 3_565 1.955(3) ? Co1 N1 . 1.955(3) yes Co1 N2 3_565 1.964(3) ? Co1 N2 . 1.964(3) yes Co1 N3 3_565 1.965(3) ? Co1 N3 . 1.965(3) yes Co2 N4 3_655 1.958(3) ? Co2 N4 . 1.958(3) yes Co2 N5 3_655 1.957(3) ? Co2 N5 . 1.957(3) yes Co2 N6 3_655 1.961(3) ? Co2 N6 . 1.961(3) yes S1 O2 . 1.464(2) yes S1 O3 . 1.468(2) yes S1 O1 . 1.470(2) yes S1 S2 . 1.9820(10) yes N1 H11 . .82(4) ? N1 H12 . .78(4) ? N1 H13 . .91(5) ? N2 H21 . .82(5) ? N2 H22 . .87(5) ? N2 H23 . .82(5) ? N3 H31 . .84(5) ? N3 H32 . .82(4) ? N3 H33 . .85(4) ? N4 H41 . .88(5) ? N4 H42 . .87(5) ? N4 H43 . .84(5) ? N5 H51 . .76(5) ? N5 H52 . .92(5) ? N5 H53 . .77(5) ? N6 H61 . .86(5) ? N6 H62 . .91(6) ? N6 H63 . .76(5) ? O1W H1W . .8600(10) ? O1W H2W . .8600(10) ? _cod_database_code 2006259