Copyright The Royal Society of Chemistry, 1998. _________________________________________________________________ _____________ YOUR NAME : G‚rald Bernardinelli _________________________________________________________________ _____________ YOUR E-MAIL ADDRESS: Gerald.bernardinelli@cryst.unige.ch _________________________________________________________________ _____________ AUTHORS : C. Pena, A.-M. Galibert, B. Soula, P.-L. Fabre, G. Bernardinelli & P. Castan. _________________________________________________________________ _____________ JOURNAL NAME: J.C.S. Dalton Trans. _________________________________________________________________ _____________ JOURNAL YEAR : 1997 _________________________________________________________________ _____________ JOURNAL COMPOUND IDENTIFIER : Compound [Cu2(CDCB)(acetonitrile)2] _________________________________________________________________ _____________ CELL DIMENSIONS AND VOLUME : 10.6353(6) 11.5204(8) 12.7370(6) 90.0 110.946(3) 90.0 1457.4(2) _________________________________________________________________ _____________ SPACE GROUP : C2/c (No 15) _________________________________________________________________ _____________ Z VALUE : 4 _________________________________________________________________ _____________ CALCULATED DENSITY : 1.90 _________________________________________________________________ _____________ R FACTOR : 0.024 _________________________________________________________________ _____________ COMPOUND NAME : (1,2-carbodicyanocyclobuten-3,4-dione)(diacetonitrile)dicopper _________________________________________________________________ _____________ FORMULA : Cu2 (C10N4O2) (CH3CN)2 _________________________________________________________________ _____________ FORMULA WEIGHT : 208.7 _________________________________________________________________ _____________ TEMPERATURE OF STUDY : 200K _________________________________________________________________ _____________ COLOUR : red-brown _________________________________________________________________ _____________ DISORDER : no disorder _________________________________________________________________ _____________ DATA FORMAT : XTAL 3.2 _________________________________________________________________ _____________ ATOM Cu .48676 .20173 .62423 $1 1.000 .00006 .00004 .00005 UIJ Cu .02755 .02323 .04112 .00355 .01864 .00314 SUIJ Cu .00042 .00036 .00044 .00029 .00031 .00030 ATOM O1 .12895 .05196 .70739 $1 1.000 .00030 .00019 .00024 UIJ O1 .04371 .02499 .05003 .00898 .02380 .00065 SUIJ O1 .00208 .00155 .00199 .00136 .00164 .00141 ATOM N1 .33216 .26035 .64875 $1 1.000 .00035 .00024 .00028 UIJ N1 .02879 .01937 .04154 .00560 .02056 .00215 SUIJ N1 .00249 .00174 .00231 .00148 .00198 .00157 ATOM N2 .54839 .04541 .64590 $1 1.000 .00034 .00026 .00029 UIJ N2 .02499 .02578 .04475 .00316 .01986 .00360 SUIJ N2 .00214 .00194 .00234 .00158 .00173 .00166 ATOM C1 .05737 .12422 .72846 $1 1.000 .00039 .00029 .00033 UIJ C1 .02760 .01840 .02734 .00041 .00841 -.00096 SUIJ C1 .00266 .00204 .00244 .00179 .00199 .00177 ATOM C2 .05234 .25285 .72788 $1 1.000 .00040 .00027 .00032 UIJ C2 .01931 .01775 .02460 .00220 .00700 -.00035 SUIJ C2 .00244 .00174 .00243 .00155 .00191 .00171 ATOM C3 .12645 .33327 .69007 $1 1.000 .00037 .00027 .00032 UIJ C3 .01850 .01544 .02929 .00700 .01211 -.00117 SUIJ C3 .00235 .00199 .00239 .00168 .00195 .00170 ATOM C4 .23978 .29502 .66566 $1 1.000 .00043 .00029 .00032 UIJ C4 .02707 .01344 .02662 -.00034 .00638 .00408 SUIJ C4 .00253 .00177 .00227 .00196 .00193 .00183 ATOM C5 .58560 -.04908 .66684 $1 1.000 .00038 .00032 .00032 UIJ C5 .01427 .03752 .02575 -.00536 .00973 -.00298 SUIJ C5 .00246 .00273 .00248 .00204 .00191 .00204 ATOM N1a .58063 .30754 .55984 $1 1.000 .00033 .00026 .00028 UIJ N1a .03353 .02782 .03546 -.00391 .01160 .00154 SUIJ N1a .00234 .00171 .00226 .00174 .00181 .00174 ATOM C1a .63948 .37886 .53539 $1 1.000 .00042 .00034 .00032 UIJ C1a .02963 .03512 .02345 -.00031 .00844 -.00442 SUIJ C1a .00291 .00230 .00251 .00215 .00211 .00201 ATOM C2a .71281 .47143 .50515 $1 1.000 .00054 .00039 .00044 UIJ C2a .04941 .04083 .04318 -.01951 .02462 -.00340 SUIJ C2a .00348 .00272 .00311 .00257 .00273 .00238 ATOM H01a .75043 .51693 .57014 $1 1.000 .00403 .00335 .00358 U H01a .05000 .00000 ATOM H02a .65910 .51224 .43939 $1 1.000 .00411 .00330 .00368 U H02a .05000 .00000 ATOM H03a .78562 .44533 .48466 $1 1.000 .00442 .00304 .00355 U H03a .05000 .00000 Non-Hydrogen Positional and Isotropic Displacement Parameters ------------------------------------------------------------- x/a y/b z/c Ueq Cu 0.48676(6) 0.20173(4) 0.62423(5) 0.0289(3) O(1) 0.1289(3) 0.0520(2) 0.7074(2) 0.038(1) N(1) 0.3322(3) 0.2604(2) 0.6488(3) 0.028(2) N(2) 0.5484(3) 0.0454(3) 0.6459(3) 0.030(1) C(1) 0.0574(4) 0.1242(3) 0.7285(3) 0.025(2) C(2) 0.0523(4) 0.2528(3) 0.7279(3) 0.021(2) C(3) 0.1264(4) 0.3333(3) 0.6901(3) 0.020(2) C(4) 0.2398(4) 0.2950(3) 0.6657(3) 0.023(2) C(5) 0.5856(4) -0.0491(3) 0.6668(3) 0.025(2) N(1a) 0.5806(3) 0.3075(3) 0.5598(3) 0.032(1) C(1a) 0.6395(4) 0.3789(3) 0.5354(3) 0.030(2) C(2a) 0.7128(5) 0.4714(4) 0.5052(4) 0.042(2) Hydrogen Positional and Isotropic Displacement Parameters --------------------------------------------------------- x/a y/b z/c U H(01a) 0.750(4) 0.517(3) 0.570(4) 0.050 H(02a) 0.659(4) 0.512(3) 0.439(4) 0.050 H(03a) 0.786(4) 0.445(3) 0.485(4) 0.050 Atomic Anisotropic Displacement Parameters ------------------------------------------ U11 U22 U33 U12 U13 U23 Cu .0276(4) .0232(4) .0411(4) .0036(3) .0186(3) .0031(3) O(1) .044(2) .025(2) .050(2) .009(1) .024(2) .001(1) N(1) .029(2) .019(2) .042(2) .006(1) .021(2) .002(2) N(2) .025(2) .026(2) .045(2) .003(2) .020(2) .004(2) C(1) .028(3) .018(2) .027(2) .000(2) .008(2) -.001(2) C(2) .019(2) .018(2) .025(2) .002(2) .007(2) -.000(2) C(3) .018(2) .015(2) .029(2) .007(2) .012(2) -.001(2) C(4) .027(3) .013(2) .027(2) -.000(2) .006(2) .004(2) C(5) .014(2) .038(3) .026(2) -.005(2) .010(2) -.003(2) N(1a) .034(2) .028(2) .035(2) -.004(2) .012(2) .002(2) C(1a) .030(3) .035(2) .023(3) -.000(2) .008(2) -.004(2) C(2a) .049(3) .041(3) .043(3) -.020(3) .025(3) -.003(2) Bond Distances (Angstroms) ------------------------------ Cu-Cu 3.1143(9) C1-C1' 1.506(7) Cu-N1 1.904(4) C2-C3 1.408(6) Cu-N2 1.903(3) C2-C2' 1.416(7) Cu-N1a 1.934(4) C3-C4 1.418(7) O1-C1 1.221(5) C3-C5 1.422(5) N1-C4 1.150(6) N1a-C1a 1.142(6) N2-C5 1.156(5) C1a-C2a 1.452(7) C1-C2 1.483(5) C2a-H01a .94(4) C2a-H02a .95(4) C2a-H03a .95(5) Bond Angles (degrees) ---------------------------- N1-Cu-N2 125.8(2) C1-C2-C3 129.5(4) N1-Cu-N1a 116.9(1) C1-C2-C2' 91.7(3) N1-Cu-Cu' 66.2(1) C3-C2-C2' 138.8(3) N2-Cu-N1a 117.1(2) C2-C3-C4 119.6(3) N2-Cu-Cu' 87.2(1) C2-C3-C5 122.1(4) N1a-Cu-Cu' 124.5(1) C4-C3-C5 118.1(4) Cu-N1-C4 178.7(3) N1-C4-C3 177.3(4) Cu-N2-C5 175.0(4) N2-C5-C3 177.9(4) O1-C1-C2 134.8(4) Cu-N1a-C1a 170.3(3) O1-C1-C1' 136.9(3) N1a-C1a-C2a 178.8(5) C2-C1-C1' 88.2(3) C1a-C2a-H01a 106(3) H01a-C2a-H02a 116(3) C1a-C2a-H02a 113(3) H01a-C2a-H03a 107(4) C1a-C2a-H03a 114(2) H02a-C2a-H03a 102(4) _________________________________________________________________ _____________ END