#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004943.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_2004943 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1401 _journal_page_last 1403 _publ_section_title ; Tris(1,4,7,10-tetraoxa-13,16-dithiacyclooctadecane-S,S')ruthenium(II) Bis(hexafluorophosphate)--Water--Methanol (1/2/1) ; _chemical_formula_iupac '[Ru (C12 H24 O4 S2)3](P F6)2, 2H2 O1, C1 H4 O1' _chemical_formula_moiety 'C36 H72 O12 S6 Ru 2+,2(P F6 -),2(H2 O),C H3 O H' _chemical_formula_sum 'C37 H80 F12 O15 P2 Ru S6' _chemical_formula_weight 1348.19 _symmetry_cell_setting 'trigonal' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _symmetry_space_group_name_H-M 'R-3' _cell_length_a 18.629(2) _cell_length_b 18.629(2) _cell_length_c 29.863(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 8975(2) _cell_formula_units_Z 6 _exptl_crystal_density_diffrn 1.496 _exptl_crystal_density_meas 1.49 _cell_measurement_temperature 150.0(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ru 1 0 0 .212934(15) .0246(2) S1 1 -.03570(6) .08846(6) .25311(3) .0310(3) C2 1 -0.1241(2) .0783(2) .22131(12) .0350(9) H2A 1 -0.1563(2) .0956(2) .24036(12) .042 H2B 1 -0.1036(2) .1158(2) .19508(12) .042 C3 1 -0.1797(2) -.0089(2) .20558(13) .0352(9) H3A 1 -0.2260(2) -.0115(2) .18801(13) .042 H3B 1 -0.2034(2) -.0459(2) .23180(13) .042 S4 1 -0.12261(5) -.04416(5) .17105(3) .0284(3) C5 1 -0.1080(2) .0156(2) .11998(11) .0304(8) H5A 1 -0.1003(2) .0706(2) .12793(11) .036 H5B 1 -.0573(2) .0244(2) .10445(11) .036 C6 1 -0.1817(2) -.0284(2) .08861(12) .0341(9) H6A 1 -0.1685(2) .0024(2) .05999(12) .041 H6B 1 -0.1909(2) -.0845(2) .08209(12) .041 O7 1 -0.25629(15) -.0360(2) .10615(8) .0344(6) C8 1 -0.2629(2) .0368(2) .09855(13) .0388(9) H8A 1 -0.2717(2) .0420(2) .06631(13) .047 H8B 1 -0.2112(2) .0869(2) .10801(13) .047 C9 1 -0.3345(3) .0285(3) .12513(13) .0429(10) H9A 1 -0.3493(3) .0701(3) .11508(13) .051 H9B 1 -0.3833(3) -.0274(3) .12084(13) .051 O10 1 -0.3113(2) .0412(2) .17101(9) .0463(7) C11 1 -0.3774(3) .0283(3) .19959(15) .0492(11) H11A 1 -0.4263(3) -.0266(3) .19336(15) .059 H11B 1 -0.3929(3) .0711(3) .19372(15) .059 C12 1 -0.3526(3) .0325(3) .24726(14) .0489(11) H12A 1 -0.4013(3) .0164(3) .26675(14) .059 H12B 1 -0.3328(3) -.0072(3) .25246(14) .059 O13 1 -0.2887(2) .1141(2) .25859(9) .0466(7) C14 1 -0.2766(3) .1267(3) .30565(13) .0454(10) H14A 1 -0.3316(3) .1005(3) .32030(13) .054 H14B 1 -0.2490(3) .1869(3) .31168(13) .054 C15 1 -0.2263(3) .0931(3) .32697(14) .0441(10) H15A 1 -0.2328(3) .0917(3) .35992(14) .053 H15B 1 -0.2461(3) .0359(3) .31638(14) .053 O16 1 -0.1412(2) .1448(2) .31542(9) .0410(7) C17 1 -.0892(3) .1173(3) .33456(14) .0450(10) H17A 1 -0.1097(3) .0956(3) .36496(14) .054 H17B 1 -.0325(3) .1655(3) .33770(14) .054 C18 1 -.0846(3) .0502(3) .30735(12) .0373(9) H18A 1 -0.1413(3) .0030(3) .30280(12) .045 H18B 1 -.0528(3) .0299(3) .32439(12) .045 P1 1 0 0 0 .0292(5) F11 1 .00286(14) .07149(13) .03095(7) .0409(5) P2 1 0 .5 0 .0540(5) F21 1 .0927(2) .5565(2) .01702(12) .0826(9) F22 1 -.0266(2) .4535(2) .04606(11) .0844(10) F23 1 -.0216(2) .5671(2) .01779(13) .0868(11) O1W 1 .3333 .6667 .0703(4) .158(4) O2W .33 .5770(13) .8251(13) .1388(7) .150(7) O1M .33 .4050(12) .8616(12) .1196(6) .135(6) C2M .33 .4388(15) .8224(15) .1073(8) .110(7)