#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011392.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_2011392 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1193 _journal_page_last 1195 _publ_section_title ; Tetrakis(\m-p-hydroxybenzoato-O,O')bis(dimethyl sulfoxide-S)dirhodium(II)- tetrakis(\m-butyrato-O,O')bis(dimethyl sulfoxide-S)dirhodium(II) cocrystal ethanol disolvate ; loop_ _publ_author_name 'Sveshnikov, Nikolay N.' 'Dickman, Michael H.' 'Pope, Michael T.' _chemical_formula_moiety 'C32 H32 O14 Rh2 S2 , C20 H40 O10 Rh2 S2 , 2C2 H6 O' _chemical_formula_sum 'C56 H84 O26 Rh4 S4' _chemical_formula_iupac '[Rh2 (C7 H5 O3)4 (C2 H6 O S)2] , [Rh2 (C4 H7 O2)4 (C2 H6 O S)2] , 2C2 H6 O' _chemical_formula_weight 1713.12 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.9418(6) _cell_length_b 15.2880(8) _cell_length_c 19.0307(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.9150(10) _cell_angle_gamma 90.00 _cell_volume 3473.9(3) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.638 _diffrn_ambient_temperature 173(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 Rh1 .100678(14) .005528(11) .001162(9) .01307(5) Uani d . 1 . . Rh Rh2 .054096(17) .066295(13) -.499505(11) .02311(6) Uani d . 1 . . Rh S1 .30491(5) .01462(4) .00847(3) .01631(12) Uani d . 1 . . S S2 .15621(6) .20343(4) -.49344(4) .02477(14) Uani d . 1 . . S O1 .10233(14) -.09530(11) .07042(9) .0198(4) Uani d . 1 . . O O2 -.08636(13) -.10590(11) .06930(9) .0191(3) Uani d . 1 . . O O3 .05008(19) -.42358(17) .26575(14) .0508(7) Uani d D 1 . . O O4 .10156(14) -.08141(11) -.07970(9) .0201(4) Uani d . 1 . . O O5 -.08718(14) -.09147(11) -.08273(9) .0195(4) Uani d . 1 . . O O6 .04274(17) -.28154(15) -.36579(10) .0314(5) Uani d D 1 . . O O7 .37429(14) -.03176(12) -.04481(9) .0241(4) Uani d . 1 . . O O8 -.03579(17) -.07098(13) -.60592(10) .0307(4) Uani d . 1 . . O O9 -.09256(16) .13256(13) -.51254(10) .0311(4) Uani d . 1 A . O O10 .06733(17) .05271(13) -.60602(10) .0301(4) Uani d . 1 . . O O11 .14268(16) .26783(13) -.55202(10) .0290(4) Uani d . 1 . . O O12 -.14880(18) -.46942(14) .31493(11) .0306(4) Uani d D 1 . . O O13 -.19390(17) .00855(13) -.51556(11) .0332(5) Uani d . 1 . . O C1 .01081(19) -.12983(15) .08933(12) .0170(5) Uani d . 1 . . C C2 .0196(2) -.20528(16) .13781(12) .0189(5) Uani d . 1 . . C C3 -.0732(2) -.23637(17) .17333(13) .0222(5) Uani d . 1 . . C H3 -.1434 -.2078 .1674 .027 Uiso calc R 1 . . H C4 -.0645(2) -.30812(19) .21701(14) .0289(6) Uani d . 1 . . C H4 -.1282 -.3279 .2417 .035 Uiso calc R 1 . . H C5 .0368(2) -.3514(2) .22493(15) .0315(6) Uani d . 1 . . C C6 .1305(2) -.3214(2) .18945(17) .0389(8) Uani d . 1 . . C H6 .2000 -.3513 .1942 .047 Uiso calc R 1 . . H C7 .1220(2) -.24779(19) .14733(15) .0285(6) Uani d . 1 . . C H7 .1866 -.2260 .1247 .034 Uiso calc R 1 . . H C8 .00949(19) -.10839(15) -.10639(12) .0170(5) Uani d . 1 . . C C9 .0169(2) -.16140(16) -.17127(12) .0180(5) Uani d . 1 . . C C10 .1201(2) -.17232(18) -.20336(14) .0246(5) Uani d . 1 . . C H10 .1864 -.1514 -.1808 .030 Uiso calc R 1 . . H C11 .1265(2) -.2136(2) -.26803(14) .0291(6) Uani d . 1 . . C H11 .1973 -.2213 -.2893 .035 Uiso calc R 1 . . H C12 .0306(2) -.24372(17) -.30184(13) .0234(5) Uani d . 1 . . C C13 -.0723(2) -.23536(18) -.26947(14) .0255(6) Uani d . 1 . . C H13 -.1380 -.2580 -.2916 .031 Uiso calc R 1 . . H C14 -.0790(2) -.19411(17) -.20500(13) .0232(5) Uani d . 1 . . C H14 -.1498 -.1880 -.1834 .028 Uiso calc R 1 . . H C15 .3522(2) .12465(18) .01076(16) .0310(6) Uani d . 1 . . C H15A .4325 .1259 .0220 .047 Uiso calc R 1 . . H H15B .3114 .1569 .0468 .047 Uiso calc R 1 . . H H15C .3386 .1519 -.0352 .047 Uiso calc R 1 . . H C16 .3522(2) -.02245(19) .09234(13) .0249(5) Uani d . 1 . . C H16A .3321 -.0842 .0981 .037 Uiso calc R 1 . . H H16B .3168 .0124 .1291 .037 Uiso calc R 1 . . H H16C .4337 -.0160 .0960 .037 Uiso calc R 1 . . H C17 -.1838(2) .09052(19) -.51952(15) .0305(6) Uani d . 1 . . C C18 -.2872(3) .1442(2) -.5348(2) .0493(9) Uani d P .50 A 1 C H18A -.2858 .1624 -.5847 .059 Uiso calc P .50 B 1 H H18B -.2833 .1979 -.5059 .059 Uiso calc P .50 C 1 H C19 -.3982(5) .1000(5) -.5217(4) .0415(15) Uani d P .50 A 1 C H19A -.3989 .0415 -.5440 .050 Uiso calc P .50 D 1 H H19B -.4594 .1350 -.5433 .050 Uiso calc P .50 E 1 H C20 -.4185(4) .0904(4) -.4415(3) .0981(19) Uani d P .50 A 1 C H20A -.4912 .0623 -.4342 .147 Uiso calc P .50 F 1 H H20B -.4182 .1483 -.4195 .147 Uiso calc P .50 G 1 H H20C -.3590 .0544 -.4204 .147 Uiso calc P .50 H 1 H C18A -.2872(3) .1442(2) -.5348(2) .0493(9) Uani d P .50 A 2 C H18C -.3388 .1093 -.5650 .059 Uiso calc P .50 I 2 H H18D -.2654 .1967 -.5618 .059 Uiso calc P .50 J 2 H C19A -.3498(7) .1734(5) -.4701(4) .0552(19) Uani d P .50 A 2 C H19C -.4018 .2217 -.4822 .066 Uiso calc P .50 K 2 H H19D -.2963 .1944 -.4335 .066 Uiso calc P .50 L 2 H C20A -.4185(4) .0904(4) -.4415(3) .0981(19) Uani d P .50 A 2 C H20D -.4580 .1067 -.3987 .147 Uiso calc P .50 M 2 H H20E -.3665 .0424 -.4310 .147 Uiso calc P .50 N 2 H H20F -.4729 .0714 -.4775 .147 Uiso calc P .50 O 2 H C21 .3020(3) .1901(2) -.4778(2) .0473(9) Uani d . 1 . . C H21A .3353 .1597 -.5177 .071 Uiso calc R 1 . . H H21B .3141 .1556 -.4349 .071 Uiso calc R 1 . . H H21C .3372 .2476 -.4720 .071 Uiso calc R 1 . . H C22 .1200(3) .2581(2) -.41420(15) .0412(8) Uani d . 1 . . C H22A .1602 .3139 -.4111 .062 Uiso calc R 1 . . H H22B .1408 .2214 -.3738 .062 Uiso calc R 1 . . H H22C .0391 .2690 -.4141 .062 Uiso calc R 1 . . H C23 -.2090(4) -.5441(3) .2115(2) .0710(13) Uani d . 1 . . C H23A -.2368 -.4887 .1922 .106 Uiso calc R 1 . . H H23B -.2557 -.5923 .1938 .106 Uiso calc R 1 . . H H23C -.1314 -.5531 .1972 .106 Uiso calc R 1 . . H C24 -.2138(3) -.5414(2) .28980(17) .0375(7) Uani d . 1 . . C H24A -.2925 -.5349 .3047 .045 Uiso calc R 1 . . H H24B -.1840 -.5967 .3097 .045 Uiso calc R 1 . . H C25 .0210(2) -.01212(18) -.63610(15) .0280(6) Uani d . 1 . . C C26 .0357(3) -.0220(2) -.71426(15) .0348(7) Uani d . 1 . . C H26A -.0063 -.0743 -.7304 .042 Uiso calc R 1 . . H H26B .0024 .0296 -.7382 .042 Uiso calc R 1 . . H C27 .1530(3) -.0306(3) -.7356(2) .0704(14) Uani d . 1 . . C H27A .1943 .0231 -.7220 .084 Uiso calc R 1 . . H H27B .1556 -.0360 -.7874 .084 Uiso calc R 1 . . H C28 .2094(6) -.1070(5) -.7033(3) .160(4) Uani d . 1 . . C H28A .2193 -.0971 -.6527 .240 Uiso calc R 1 . . H H28B .2827 -.1152 -.7247 .240 Uiso calc R 1 . . H H28C .1635 -.1594 -.7111 .240 Uiso calc R 1 . . H H3O -.009(2) -.435(3) .278(2) .064(14) Uiso d D 1 . . H H6O -.010(2) -.277(2) -.3865(15) .029(9) Uiso d D 1 . . H H12O -.146(3) -.470(2) .3534(12) .040(11) 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 Rh1 .01132(9) .01500(10) .01289(9) -.00033(7) .00035(7) .00025(7) Rh2 .02344(11) .02204(12) .02382(11) -.00281(8) -.00077(8) .00200(8) S1 .0131(3) .0190(3) .0169(3) -.0004(2) .0008(2) -.0009(2) S2 .0240(3) .0232(3) .0270(3) -.0029(3) -.0043(3) .0015(3) O1 .0148(8) .0220(9) .0226(9) -.0016(7) -.0008(7) .0086(7) O2 .0149(8) .0212(9) .0212(8) .0011(7) .0001(7) .0073(7) O3 .0258(11) .0555(16) .0709(17) .0009(11) -.0005(12) .0485(13) O4 .0160(8) .0259(9) .0183(8) .0014(7) .0001(7) -.0078(7) O5 .0151(8) .0245(9) .0189(8) -.0005(7) .0015(7) -.0063(7) O6 .0256(10) .0469(13) .0218(10) .0059(9) -.0026(8) -.0145(9) O7 .0201(9) .0316(10) .0208(9) .0048(8) .0034(7) -.0046(8) O8 .0366(11) .0316(11) .0240(9) -.0082(9) -.0016(8) .0014(8) O9 .0274(10) .0259(10) .0400(11) .0009(8) -.0030(9) .0027(9) O10 .0371(11) .0282(10) .0252(10) -.0067(9) .0028(8) .0008(8) O11 .0288(10) .0299(10) .0280(10) -.0051(8) -.0029(8) .0061(8) O12 .0354(11) .0352(11) .0210(10) -.0105(9) -.0003(9) .0049(9) O13 .0273(11) .0280(11) .0441(12) .0000(8) -.0040(9) .0035(9) C1 .0180(11) .0181(12) .0149(11) -.0002(9) .0008(9) .0000(9) C2 .0176(11) .0210(12) .0182(11) -.0021(9) -.0005(9) .0026(9) C3 .0180(12) .0235(13) .0253(13) .0022(10) .0027(10) .0053(10) C4 .0224(13) .0343(16) .0301(14) -.0029(11) .0031(11) .0138(12) C5 .0232(13) .0349(16) .0362(15) -.0010(12) -.0044(12) .0208(13) C6 .0193(13) .0437(18) .054(2) .0046(12) -.0006(13) .0261(15) C7 .0182(12) .0331(15) .0342(15) -.0001(11) .0018(11) .0142(12) C8 .0176(11) .0161(11) .0173(11) -.0003(9) -.0004(9) .0014(9) C9 .0181(11) .0182(12) .0177(11) -.0010(9) .0002(9) -.0010(9) C10 .0173(12) .0303(14) .0261(13) .0012(10) -.0036(10) -.0091(11) C11 .0190(12) .0401(16) .0282(14) .0051(11) .0018(11) -.0115(12) C12 .0241(13) .0258(14) .0203(12) .0036(11) -.0013(10) -.0055(10) C13 .0197(12) .0316(15) .0252(13) -.0030(11) -.0025(10) -.0087(11) C14 .0179(12) .0281(14) .0237(13) -.0025(10) .0024(10) -.0059(10) C15 .0301(14) .0214(13) .0416(16) -.0074(11) .0027(12) -.0008(12) C16 .0215(12) .0325(15) .0205(12) .0003(11) -.0041(10) .0005(11) C17 .0283(14) .0293(15) .0339(15) .0010(12) -.0019(12) .0032(12) C18 .0341(17) .0379(19) .075(3) .0039(15) -.0096(17) .0110(18) C19 .018(3) .047(4) .060(4) .004(3) .000(3) .002(3) C20 .060(3) .142(5) .093(4) .026(3) .028(3) .024(4) C18A .0341(17) .0379(19) .075(3) .0039(15) -.0096(17) .0110(18) C19A .060(5) .040(4) .066(5) .013(4) -.008(4) -.001(4) C20A .060(3) .142(5) .093(4) .026(3) .028(3) .024(4) C21 .0265(16) .052(2) .063(2) -.0017(15) -.0083(15) .0129(18) C22 .065(2) .0291(16) .0291(15) .0019(15) -.0048(15) -.0016(12) C23 .081(3) .091(3) .041(2) -.026(3) -.004(2) -.022(2) C24 .0372(17) .0328(16) .0424(18) -.0074(14) -.0016(14) -.0017(14) C25 .0311(15) .0283(15) .0246(14) .0018(12) -.0007(11) .0039(11) C26 .0462(18) .0331(16) .0252(14) -.0022(14) .0008(13) .0038(12) C27 .049(2) .114(4) .049(2) -.020(2) .0122(19) -.043(2) C28 .141(6) .247(9) .090(4) .148(7) -.049(4) -.083(5) 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 Rh1 O1 . 2.0280(16) yes Rh1 O4 . 2.0335(16) yes Rh1 O5 3 2.0421(16) yes Rh1 O2 3 2.0431(16) yes Rh1 Rh1 3 2.4102(4) yes Rh1 S1 . 2.4445(6) yes Rh2 O8 3_554 2.0230(19) yes Rh2 O9 . 2.0350(19) yes Rh2 O13 3_554 2.040(2) yes Rh2 O10 . 2.0462(19) yes Rh2 Rh2 3_554 2.4037(4) yes Rh2 S2 . 2.4272(7) yes S1 O7 . 1.4980(17) no S1 C15 . 1.775(3) no S1 C16 . 1.777(3) no S2 O11 . 1.4941(19) no S2 C21 . 1.773(3) no S2 C22 . 1.783(3) no O1 C1 . 1.271(3) no O2 C1 . 1.270(3) no O2 Rh1 3 2.0431(16) no O3 C5 . 1.357(3) no O3 H3O . .77(3) no O4 C8 . 1.272(3) no O5 C8 . 1.272(3) no O5 Rh1 3 2.0421(16) no O6 C12 . 1.357(3) no O6 H6O . .75(2) no O8 C25 . 1.270(3) no O8 Rh2 3_554 2.0230(19) no O9 C17 . 1.270(3) no O10 C25 . 1.267(3) no O12 C24 . 1.426(4) no O12 H12O . .73(2) no O13 C17 . 1.261(3) no O13 Rh2 3_554 2.040(2) no C1 C2 . 1.480(3) no C2 C3 . 1.391(3) no C2 C7 . 1.394(3) no C3 C4 . 1.379(4) no C3 H3 . .9500 no C4 C5 . 1.385(4) no C4 H4 . .9500 no C5 C6 . 1.394(4) no C6 C7 . 1.384(4) no C6 H6 . .9500 no C7 H7 . .9500 no C8 C9 . 1.481(3) no C9 C10 . 1.394(3) no C9 C14 . 1.397(3) no C10 C11 . 1.386(3) no C10 H10 . .9500 no C11 C12 . 1.384(4) no C11 H11 . .9500 no C12 C13 . 1.389(4) no C13 C14 . 1.383(3) no C13 H13 . .9500 no C14 H14 . .9500 no C15 H15A . .9800 no C15 H15B . .9800 no C15 H15C . .9800 no C16 H16A . .9800 no C16 H16B . .9800 no C16 H16C . .9800 no C17 C18 . 1.507(4) no C18 C19 . 1.512(7) no C18 H18A . .9900 no C18 H18B . .9900 no C19 C20 . 1.556(9) no C19 H19A . .9900 no C19 H19B . .9900 no C20 H20A . .9800 no C20 H20B . .9800 no C20 H20C . .9800 no C19A H19C . .9900 no C19A H19D . .9900 no C21 H21A . .9800 no C21 H21B . .9800 no C21 H21C . .9800 no C22 H22A . .9800 no C22 H22B . .9800 no C22 H22C . .9800 no C23 C24 . 1.492(5) no C23 H23A . .9800 no C23 H23B . .9800 no C23 H23C . .9800 no C24 H24A . .9900 no C24 H24B . .9900 no C25 C26 . 1.508(4) no C26 C27 . 1.471(5) no C26 H26A . .9900 no C26 H26B . .9900 no C27 C28 . 1.477(8) no C27 H27A . .9900 no C27 H27B . .9900 no C28 H28A . .9800 no C28 H28B . .9800 no C28 H28C . .9800 no