Table 1. Crystal data and structure refinement for C25H20Fe2S5. Identification code 96SRC294 Empirical formula C25 H20 Fe2 S5 Formula weight 592.41 Temperature 150(2) K Wavelength 0.71069 A Crystal system Orthorhombic Space group Pbcn Unit cell dimensions a = 15.600(2) A b = 10.8770(10) A c = 13.193(5) A Volume 2238.6(9) A^3 Z 4 Density (calculated) 1.758 Mg/m^3 Absorption coefficient 1.776 mm^-1 F(000) 1208 Crystal size 0.24 x 0.26 x 0.10 mm Theta range for data collection 2.28 to 24.99 deg. Index ranges -12<=h<=18, -11<=k<=12, -14<=l<=14 Reflections collected 6912 Independent reflections 1732 [R(int) = 0.0554] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 1732 / 0 / 146 Goodness-of-fit on F^2 0.975 Final R indices [I>2sigma(I)] R1 = 0.0366, wR2 = 0.0607 R indices (all data) R1 = 0.0597, wR2 = 0.0640 Largest diff. peak and hole 0.382 and -0.310 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for C25H20Fe2S5. U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Fe(1) 1997(1) 1064(1) 9059(1) 18(1) S(1) -147(1) 2902(1) 8833(1) 23(1) S(2) -91(1) 5602(1) 8588(1) 29(1) S(3) 0 7996(1) 7500 49(1) C(1) 1190(3) 1606(3) 7934(3) 18(1) C(2) 1799(3) 2557(3) 8157(3) 22(1) C(3) 2633(3) 2080(3) 7989(3) 23(1) C(4) 2552(3) 853(3) 7659(3) 22(1) C(5) 1668(3) 561(3) 7628(3) 22(1) C(6) 1777(3) 1572(3) 10526(3) 26(1) C(7) 2624(3) 1186(4) 10428(3) 33(1) C(8) 2624(4) -18(5) 10078(4) 50(2) C(9) 1771(5) -395(4) 9976(3) 58(2) C(10) 1244(3) 600(4) 10244(3) 37(1) C(11) 223(3) 1665(3) 8016(3) 18(1) C(12) -51(3) 4157(3) 8002(3) 18(1) C(13) 0 6484(4) 7500 32(2) ________________________________________________________________ Table 3. Bond lengths [A] and angles [deg] for C25H20Fe2S5. _____________________________________________________________ Fe(1)-C(10) 2.020(4) Fe(1)-C(9) 2.026(4) Fe(1)-C(5) 2.032(4) Fe(1)-C(1) 2.033(4) Fe(1)-C(2) 2.037(4) Fe(1)-C(8) 2.037(5) Fe(1)-C(6) 2.042(4) Fe(1)-C(3) 2.049(4) Fe(1)-C(4) 2.052(4) Fe(1)-C(7) 2.058(4) S(1)-C(12) 1.756(3) S(1)-C(11) 1.818(3) S(2)-C(13) 1.733(3) S(2)-C(12) 1.752(3) S(3)-C(13) 1.644(5) C(1)-C(5) 1.418(5) C(1)-C(2) 1.435(5) C(1)-C(11) 1.514(6) C(2)-C(3) 1.418(5) C(3)-C(4) 1.410(5) C(4)-C(5) 1.416(5) C(6)-C(7) 1.391(6) C(6)-C(10) 1.395(5) C(7)-C(8) 1.388(6) C(8)-C(9) 1.400(7) C(9)-C(10) 1.404(6) C(11)-C(11)#1 1.528(7) C(12)-C(12)#1 1.335(7) C(13)-S(2)#1 1.733(3) C(10)-Fe(1)-C(9) 40.6(2) C(10)-Fe(1)-C(5) 120.4(2) C(9)-Fe(1)-C(5) 107.5(2) C(10)-Fe(1)-C(1) 106.1(2) C(9)-Fe(1)-C(1) 123.7(2) C(5)-Fe(1)-C(1) 40.83(14) C(10)-Fe(1)-C(2) 124.3(2) C(9)-Fe(1)-C(2) 161.2(2) C(5)-Fe(1)-C(2) 68.5(2) C(1)-Fe(1)-C(2) 41.30(14) C(10)-Fe(1)-C(8) 67.9(2) C(9)-Fe(1)-C(8) 40.3(2) C(5)-Fe(1)-C(8) 125.4(2) C(1)-Fe(1)-C(8) 161.2(2) C(2)-Fe(1)-C(8) 156.8(2) C(10)-Fe(1)-C(6) 40.2(2) C(9)-Fe(1)-C(6) 67.4(2) C(5)-Fe(1)-C(6) 155.7(2) C(1)-Fe(1)-C(6) 120.6(2) C(2)-Fe(1)-C(6) 108.2(2) C(8)-Fe(1)-C(6) 67.1(2) C(10)-Fe(1)-C(3) 161.7(2) C(9)-Fe(1)-C(3) 156.7(2) C(5)-Fe(1)-C(3) 68.1(2) C(1)-Fe(1)-C(3) 68.9(2) C(2)-Fe(1)-C(3) 40.6(2) C(8)-Fe(1)-C(3) 122.3(2) C(6)-Fe(1)-C(3) 126.0(2) C(10)-Fe(1)-C(4) 156.1(2) C(9)-Fe(1)-C(4) 121.6(2) C(5)-Fe(1)-C(4) 40.57(14) C(1)-Fe(1)-C(4) 68.7(2) C(2)-Fe(1)-C(4) 68.2(2) C(8)-Fe(1)-C(4) 109.1(2) C(6)-Fe(1)-C(4) 162.6(2) C(3)-Fe(1)-C(4) 40.22(14) C(10)-Fe(1)-C(7) 67.2(2) C(9)-Fe(1)-C(7) 67.0(2) C(5)-Fe(1)-C(7) 162.4(2) C(1)-Fe(1)-C(7) 156.3(2) C(2)-Fe(1)-C(7) 122.2(2) C(8)-Fe(1)-C(7) 39.6(2) C(6)-Fe(1)-C(7) 39.7(2) C(3)-Fe(1)-C(7) 109.9(2) C(4)-Fe(1)-C(7) 126.6(2) C(12)-S(1)-C(11) 100.3(2) C(13)-S(2)-C(12) 97.4(2) C(5)-C(1)-C(2) 106.7(4) C(5)-C(1)-C(11) 125.3(3) C(2)-C(1)-C(11) 127.9(3) C(5)-C(1)-Fe(1) 69.5(2) C(2)-C(1)-Fe(1) 69.5(2) C(11)-C(1)-Fe(1) 125.3(3) C(3)-C(2)-C(1) 108.2(3) C(3)-C(2)-Fe(1) 70.2(2) C(1)-C(2)-Fe(1) 69.2(2) C(4)-C(3)-C(2) 108.2(4) C(4)-C(3)-Fe(1) 70.0(2) C(2)-C(3)-Fe(1) 69.2(2) C(3)-C(4)-C(5) 108.0(3) C(3)-C(4)-Fe(1) 69.8(2) C(5)-C(4)-Fe(1) 68.9(2) C(4)-C(5)-C(1) 108.9(3) C(4)-C(5)-Fe(1) 70.5(2) C(1)-C(5)-Fe(1) 69.7(2) C(7)-C(6)-C(10) 108.2(4) C(7)-C(6)-Fe(1) 70.8(2) C(10)-C(6)-Fe(1) 69.1(2) C(8)-C(7)-C(6) 108.4(4) C(8)-C(7)-Fe(1) 69.4(3) C(6)-C(7)-Fe(1) 69.5(2) C(7)-C(8)-C(9) 107.9(5) C(7)-C(8)-Fe(1) 71.0(2) C(9)-C(8)-Fe(1) 69.4(3) C(8)-C(9)-C(10) 107.8(4) C(8)-C(9)-Fe(1) 70.2(3) C(10)-C(9)-Fe(1) 69.4(2) C(6)-C(10)-C(9) 107.6(4) C(6)-C(10)-Fe(1) 70.8(2) C(9)-C(10)-Fe(1) 70.0(3) C(1)-C(11)-C(11)#1 113.0(4) C(1)-C(11)-S(1) 112.9(3) C(11)#1-C(11)-S(1) 112.6(2) C(12)#1-C(12)-S(2) 116.22(12) C(12)#1-C(12)-S(1) 129.01(11) S(2)-C(12)-S(1) 114.8(2) S(3)-C(13)-S(2)#1 123.66(14) S(3)-C(13)-S(2) 123.66(14) S(2)#1-C(13)-S(2) 112.7(3) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: #1 -x,y,-z+3/2 Table 4.Anisotropic displacement parameters (A^2 x 10^3) for C25H20Fe2S5. The anisotropic displacement factor exponent takes the form: -2 pi^2 [ h^2 a*^2 U11 + ... + 2 h k a* b* U12 ] _______________________________________________________________________ U11 U22 U33 U23 U13 U12 _______________________________________________________________________ Fe(1) 19(1) 16(1) 18(1) 2(1) -2(1) 0(1) S(1) 25(1) 24(1) 19(1) -2(1) 2(1) 3(1) S(2) 23(1) 21(1) 44(1) -10(1) 2(1) 1(1) S(3) 24(1) 17(1) 104(2) 0 17(1) 0 C(1) 18(3) 17(2) 17(2) 1(2) -3(2) -6(2) C(2) 27(3) 14(2) 24(2) 5(2) 5(2) -1(2) C(3) 13(3) 35(2) 21(2) 9(2) -2(2) -9(2) C(4) 19(3) 26(2) 19(2) 3(2) 2(2) 11(2) C(5) 26(3) 20(2) 18(2) -5(2) -1(2) 1(2) C(6) 40(3) 21(2) 17(2) -2(2) 1(2) 1(2) C(7) 27(3) 49(3) 21(3) 7(2) -12(2) -7(3) C(8) 71(5) 54(3) 26(3) 8(2) -2(3) 37(3) C(9) 137(7) 15(2) 22(3) 3(2) -8(3) -10(4) C(10) 30(3) 63(3) 18(3) 18(2) 1(2) -19(3) C(11) 19(3) 14(2) 20(2) -1(2) 0(2) 0(2) C(12) 10(2) 12(2) 32(2) -1(2) 2(2) -1(2) C(13) 11(4) 23(3) 62(5) 0 8(4) 0 _______________________________________________________________________ Table 5. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for C25H20Fe2S5. ________________________________________________________________ x y z U(iso) ________________________________________________________________ H(2) 1670(3) 3349(3) 8375(3) 26 H(3) 3145(3) 2504(3) 8081(3) 28 H(4) 3000(3) 327(3) 7492(3) 26 H(5) 1438(3) -193(3) 7437(3) 26 H(6) 1598(3) 2344(3) 10742(3) 31 H(7) 3107(3) 1655(4) 10572(3) 39 H(8) 3107(4) -490(5) 9936(4) 60 H(9) 1585(5) -1167(4) 9768(3) 69 H(10) 648(3) 610(4) 10236(3) 44 H(11) 48(3) 900(3) 8349(3) 22 ________________________________________________________________