#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010650.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_2010650 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 184 _journal_page_last 186 _publ_section_title ; Sulfido bridged rhenium carbonyl complexes with planar and folded Re~2~S~2~ core ; loop_ _publ_author_name 'Fl\"orke, Ulrich' 'Egold, Hans' 'Schwarze, Detlev' _chemical_formula_moiety 'C50 H60 O6 P2 Re2 S2' _chemical_formula_sum 'C50 H60 O6 P2 Re2 S2' _chemical_formula_iupac '[Re2(C12 H23 P)2(C10 H7 S)2(CO)6]' _chemical_formula_weight 1255.44 _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 24.561(3) _cell_length_b 9.378(3) _cell_length_c 23.722(3) _cell_angle_alpha 90.00 _cell_angle_beta 112.630(10) _cell_angle_gamma 90.00 _cell_volume 5043.3(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.653 _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 Re1 .018345(16) .43684(5) .178340(17) .05035(16) Uani d . 1 . . Re S1 .06590(9) .4999(3) .29032(10) .0484(6) Uani d . 1 . . S P1 .03091(10) .6969(3) .16728(11) .0511(7) Uani d . 1 . . P H1 .025(4) .773(10) .217(4) .080 Uiso d . 1 . . H O1 .1296(3) .3655(10) .1552(4) .097(3) Uani d . 1 . . O C1 .0873(5) .3964(12) .1640(5) .067(3) Uani d . 1 . . C O2 .0028(4) .1162(10) .1881(4) .101(3) Uani d . 1 . . O C2 .0084(5) .2456(13) .1855(5) .075(4) Uani d . 1 . . C C3 -.0287(4) .4116(13) .0952(5) .075(4) Uani d . 1 . . C O3 -.0577(4) .3863(10) .0442(3) .101(3) Uani d . 1 . . O C11 -.0210(3) .7929(12) .1011(4) .058(3) Uani d D 1 . . C H11 -.0119 .8943 .1094 .069 Uiso calc R 1 . . H C12 -.0842(4) .7750(13) .0947(4) .079(4) Uani d D 1 . . C H12A -.0878 .8072 .1320 .095 Uiso calc R 1 . . H H12B -.0943 .6745 .0897 .095 Uiso calc R 1 . . H C13 -.1278(4) .8573(15) .0409(5) .098(4) Uani d D 1 . . C H13A -.1678 .8349 .0368 .118 Uiso calc R 1 . . H H13B -.1217 .9588 .0485 .118 Uiso calc R 1 . . H C14 -.1204(4) .8198(16) -.0176(5) .108(5) Uani d D 1 . . C H14A -.1302 .7201 -.0273 .129 Uiso calc R 1 . . H H14B -.1472 .8768 -.0509 .129 Uiso calc R 1 . . H C15 -.0579(4) .8465(13) -.0116(4) .087(4) Uani d D 1 . . C H15A -.0491 .9474 -.0048 .104 Uiso calc R 1 . . H H15B -.0539 .8200 -.0493 .104 Uiso calc R 1 . . H C16 -.0143(4) .7617(12) .0409(4) .071(3) Uani d D 1 . . C H16A .0255 .7851 .0450 .085 Uiso calc R 1 . . H H16B -.0205 .6607 .0319 .085 Uiso calc R 1 . . H C21 .1053(3) .7552(9) .1727(4) .049(2) Uani d D 1 . . C H21 .1118 .7089 .1387 .059 Uiso calc R 1 . . H C22 .1111(4) .9132(9) .1647(4) .059(3) Uani d D 1 . . C H22A .1052 .9637 .1976 .071 Uiso calc R 1 . . H H22B .0805 .9434 .1265 .071 Uiso calc R 1 . . H C23 .1710(4) .9533(11) .1644(5) .071(3) Uani d D 1 . . C H23A .1738 1.0563 .1627 .085 Uiso calc R 1 . . H H23B .1747 .9140 .1282 .085 Uiso calc R 1 . . H C24 .2215(4) .8974(10) .2215(5) .069(3) Uani d D 1 . . C H24A .2587 .9129 .2171 .083 Uiso calc R 1 . . H H24B .2224 .9504 .2569 .083 Uiso calc R 1 . . H C25 .2146(3) .7398(10) .2315(5) .064(3) Uani d D 1 . . C H25A .2211 .6858 .1998 .077 Uiso calc R 1 . . H H25B .2445 .7116 .2704 .077 Uiso calc R 1 . . H C26 .1544(3) .7025(11) .2309(4) .061(3) Uani d D 1 . . C H26A .1499 .7454 .2661 .074 Uiso calc R 1 . . H H26B .1514 .6000 .2340 .074 Uiso calc R 1 . . H C31 .1300(4) .4001(12) .3338(4) .056(3) Uani d D 1 . . C C32 .1368(5) .2595(13) .3277(5) .071(3) Uani d D 1 . . C H32 .1070 .2072 .2986 .085 Uiso calc R 1 . . H C33 .1920(5) .1884(15) .3673(5) .071(3) Uani d D 1 . . C C34 .1971(7) .0470(18) .3613(7) .110(5) Uani d D 1 . . C H34 .1667 -.0067 .3336 .132 Uiso calc R 1 . . H C35 .2516(7) -.0159(19) .3996(7) .129(7) Uani d D 1 . . C H35 .2574 -.1130 .3963 .154 Uiso calc R 1 . . H C36 .2969(7) .066(2) .4424(7) .131(7) Uani d D 1 . . C H36 .3321 .0224 .4665 .157 Uiso calc R 1 . . H C37 .2903(7) .204(2) .4490(7) .127(7) Uani d D 1 . . C H37 .3201 .2568 .4779 .152 Uiso calc R 1 . . H C38 .2345(6) .2720(16) .4096(5) .074(3) Uani d D 1 . . C C39 .2281(6) .4125(16) .4163(5) .093(4) Uani d D 1 . . C H39 .2575 .4648 .4458 .111 Uiso calc R 1 . . H C40 .1762(4) .4775(14) .3778(4) .072(4) Uani d D 1 . . C H40 .1718 .5752 .3811 .086 Uiso calc R 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 Re1 .0413(2) .0581(3) .0530(2) -.0043(2) .01959(16) -.0070(3) S1 .0366(11) .0596(15) .0483(13) .0025(11) .0154(10) .0016(12) P1 .0421(13) .0569(17) .0463(14) .0057(13) .0080(11) -.0010(13) O1 .063(5) .120(7) .124(7) -.008(5) .055(5) -.030(6) C1 .057(6) .072(9) .065(7) -.018(6) .014(5) -.014(6) O2 .107(7) .069(6) .148(8) -.001(5) .071(6) -.010(6) C2 .073(8) .069(8) .096(9) .025(7) .046(7) -.028(7) C3 .061(6) .102(10) .072(7) -.014(7) .035(6) -.025(8) O3 .090(6) .135(9) .066(5) -.017(6) .017(5) -.035(5) C11 .047(5) .073(8) .054(6) -.003(6) .020(5) -.003(6) C12 .061(7) .100(10) .075(7) .020(7) .025(6) .025(7) C13 .063(7) .141(13) .083(9) .031(8) .018(7) .051(9) C14 .069(8) .138(14) .090(10) -.007(9) .002(7) .033(10) C15 .087(9) .102(10) .053(7) .011(8) .008(6) .020(7) C16 .073(7) .083(9) .059(6) .002(7) .028(6) .004(6) C21 .043(5) .049(6) .051(6) -.001(5) .014(5) -.002(5) C22 .050(5) .063(8) .061(6) -.002(5) .019(5) .007(6) C23 .066(6) .054(7) .088(8) -.004(6) .026(6) .013(7) C24 .048(6) .066(8) .083(8) .000(5) .015(6) .007(6) C25 .045(6) .061(7) .077(7) .004(5) .014(5) .017(6) C26 .049(5) .068(7) .066(6) .003(6) .022(5) .019(6) C31 .040(5) .076(9) .058(6) .011(5) .027(5) .011(6) C32 .062(7) .084(9) .080(8) .010(7) .041(6) .012(7) C33 .086(9) .074(9) .075(8) .018(8) .055(7) .012(7) C34 .121(12) .111(14) .119(12) .019(11) .071(10) .012(11) C35 .116(12) .155(17) .112(12) .082(13) .040(10) .038(12) C36 .097(11) .20(2) .084(11) .083(15) .024(9) .050(14) C37 .094(11) .19(2) .101(11) .062(13) .047(9) .055(14) C38 .072(8) .097(11) .060(7) .015(8) .035(6) -.003(8) C39 .082(9) .118(13) .077(8) -.011(9) .031(7) -.036(9) C40 .031(5) .117(11) .061(6) .009(6) .010(5) -.002(7) 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 Re1 C2 . 1.827(13) ? Re1 C3 . 1.878(11) ? Re1 C1 . 1.889(11) ? Re1 P1 . 2.484(3) y Re1 S1 2 2.523(2) y Re1 S1 . 2.526(2) y S1 C31 . 1.780(10) y S1 Re1 2 2.523(2) ? P1 C11 . 1.834(9) ? P1 C21 . 1.864(8) ? O1 C1 . 1.173(11) ? O2 C2 . 1.225(13) ? C3 O3 . 1.169(11) ? C11 C12 . 1.509(9) ? C11 C16 . 1.527(9) ? C12 C13 . 1.524(10) ? C13 C14 . 1.510(11) ? C14 C15 . 1.506(10) ? C15 C16 . 1.518(10) ? C21 C22 . 1.508(9) ? C21 C26 . 1.526(9) ? C22 C23 . 1.519(9) ? C23 C24 . 1.535(10) ? C24 C25 . 1.517(10) ? C25 C26 . 1.512(9) ? C31 C32 . 1.343(14) ? C31 C40 . 1.412(13) ? C32 C33 . 1.478(14) ? C33 C34 . 1.345(17) ? C33 C38 . 1.380(16) ? C34 C35 . 1.424(17) ? C35 C36 . 1.41(2) ? C36 C37 . 1.32(2) ? C37 C38 . 1.473(17) ? C38 C39 . 1.344(16) ? C39 C40 . 1.391(15) ?