Table 1. Crystal data and structure refinement for 95SRC151. Identification code 95SRC151 Empirical formula C24 H16 Cr Fe N2 O4 Formula weight 504.24 Temperature 150(2) K Wavelength 0.71069 A Crystal system Monoclinic Space group P2(1)/n Unit cell dimensions a = 12.779(3) A b = 13.020(2) A c = 12.8041(13) A beta = 94.119(10) deg. Volume 2125.0(6) A^3 Z 4 Density (calculated) 1.576 Mg/m^3 Absorption coefficient 1.228 mm^-1 F(000) 1024 Crystal size 0.24 x 0.18 x 0.11 mm Theta range for data collection 2.17 to 25.04 deg. Index ranges -14<=h<=14, -14<=k<=12, -12<=l<=14 Reflections collected 7164 Independent reflections 3223 [R(int) = 0.0507] Refinement method Full-matrix least-squares on F^2 Data / restraints / parameters 3223 / 0 / 289 Goodness-of-fit on F^2 1.016 Final R indices [I>2sigma(I)] R1 = 0.0396, wR2 = 0.0943 R indices (all data) R1 = 0.0475, wR2 = 0.0956 Largest diff. peak and hole 0.910 and -0.446 e.A^-3 Table 2. Atomic coordinates ( x 10^4) and equivalent isotropic displacement parameters (A^2 x 10^3) for 95SRC151.U(eq) is defined as one third of the trace of the orthogonalized Uij tensor. ________________________________________________________________ x y z U(eq) ________________________________________________________________ Cr(1) 2843(1) 1772(1) 10153(1) 21(1) Fe(1) 2170(1) 5851(1) 9596(1) 23(1) N(1) 2012(2) 2898(2) 11027(2) 17(1) N(2) 1682(2) 904(2) 10831(2) 20(1) O(1) 1624(2) 2025(2) 8035(2) 39(1) O(2) 4540(2) 3036(2) 9278(2) 36(1) O(3) 4488(2) 1617(2) 11989(2) 48(1) O(4) 3891(2) -15(2) 9169(2) 56(1) C(1) 2077(3) 7417(3) 9483(4) 54(1) C(2) 1802(3) 7085(3) 10482(4) 51(1) C(3) 940(3) 6430(2) 10350(3) 35(1) C(4) 656(3) 6334(3) 9272(3) 36(1) C(5) 1357(3) 6945(3) 8729(3) 45(1) C(6) 3496(2) 5151(2) 10239(2) 24(1) C(7) 3643(3) 5472(2) 9204(3) 27(1) C(8) 2874(3) 4977(2) 8521(3) 28(1) C(9) 2244(3) 4351(2) 9133(2) 23(1) C(10) 2641(2) 4448(2) 10198(2) 19(1) C(11) 2206(2) 3926(2) 11103(2) 20(1) C(12) 1975(2) 4477(2) 11992(2) 23(1) C(13) 1474(2) 4008(2) 12779(2) 23(1) C(14) 1174(2) 2992(2) 12658(2) 22(1) C(15) 1445(2) 2467(2) 11772(2) 19(1) C(16) 1151(2) 1381(2) 11576(2) 20(1) C(17) 367(2) 883(2) 12084(2) 23(1) C(18) 140(3) -126(2) 11834(3) 29(1) C(19) 670(3) -616(2) 11083(3) 26(1) C(20) 1430(2) -87(2) 10602(2) 24(1) C(21) 2035(3) 1936(2) 8864(3) 26(1) C(22) 3846(3) 2588(2) 9614(3) 27(1) C(23) 3832(3) 1658(2) 11343(3) 26(1) C(24) 3484(3) 668(2) 9563(3) 34(1) ________________________________________________________________ Table 4. Bond lengths [A] and angles [deg] for 95SRC151. _____________________________________________________________ Cr(1)-C(22) 1.837(3) Cr(1)-C(24) 1.842(3) Cr(1)-C(21) 1.895(4) Cr(1)-C(23) 1.914(4) Cr(1)-N(2) 2.101(2) Cr(1)-N(1) 2.169(2) Fe(1)-C(2) 2.042(3) Fe(1)-C(7) 2.043(3) Fe(1)-C(5) 2.043(4) Fe(1)-C(8) 2.044(3) Fe(1)-C(6) 2.045(3) Fe(1)-C(9) 2.045(3) Fe(1)-C(3) 2.047(3) Fe(1)-C(1) 2.047(3) Fe(1)-C(4) 2.048(3) Fe(1)-C(10) 2.056(3) N(1)-C(15) 1.360(4) N(1)-C(11) 1.363(4) N(2)-C(20) 1.357(4) N(2)-C(16) 1.360(4) O(1)-C(21) 1.156(4) O(2)-C(22) 1.169(4) O(3)-C(23) 1.136(4) O(4)-C(24) 1.163(4) C(1)-C(2) 1.419(6) C(1)-C(5) 1.424(6) C(2)-C(3) 1.393(5) C(3)-C(4) 1.408(5) C(4)-C(5) 1.418(5) C(6)-C(7) 1.415(4) C(6)-C(10) 1.424(4) C(7)-C(8) 1.422(5) C(8)-C(9) 1.422(4) C(9)-C(10) 1.426(4) C(10)-C(11) 1.485(4) C(11)-C(12) 1.395(4) C(12)-C(13) 1.376(4) C(13)-C(14) 1.383(4) C(14)-C(15) 1.389(4) C(15)-C(16) 1.481(4) C(16)-C(17) 1.392(4) C(17)-C(18) 1.379(4) C(18)-C(19) 1.373(4) C(19)-C(20) 1.372(4) C(22)-Cr(1)-C(24) 87.37(14) C(22)-Cr(1)-C(21) 87.63(14) C(24)-Cr(1)-C(21) 87.8(2) C(22)-Cr(1)-C(23) 84.57(14) C(24)-Cr(1)-C(23) 88.8(2) C(21)-Cr(1)-C(23) 171.61(13) C(22)-Cr(1)-N(2) 176.78(11) C(24)-Cr(1)-N(2) 95.63(12) C(21)-Cr(1)-N(2) 93.65(12) C(23)-Cr(1)-N(2) 94.30(12) C(22)-Cr(1)-N(1) 100.57(11) C(24)-Cr(1)-N(1) 171.01(12) C(21)-Cr(1)-N(1) 96.69(11) C(23)-Cr(1)-N(1) 87.80(11) N(2)-Cr(1)-N(1) 76.35(9) C(2)-Fe(1)-C(7) 125.4(2) C(2)-Fe(1)-C(5) 68.0(2) C(7)-Fe(1)-C(5) 118.42(14) C(2)-Fe(1)-C(8) 160.5(2) C(7)-Fe(1)-C(8) 40.72(13) C(5)-Fe(1)-C(8) 104.7(2) C(2)-Fe(1)-C(6) 110.1(2) C(7)-Fe(1)-C(6) 40.49(12) C(5)-Fe(1)-C(6) 154.63(14) C(8)-Fe(1)-C(6) 68.33(13) C(2)-Fe(1)-C(9) 158.4(2) C(7)-Fe(1)-C(9) 68.65(13) C(5)-Fe(1)-C(9) 122.8(2) C(8)-Fe(1)-C(9) 40.70(12) C(6)-Fe(1)-C(9) 68.71(13) C(2)-Fe(1)-C(3) 39.8(2) C(7)-Fe(1)-C(3) 163.1(2) C(5)-Fe(1)-C(3) 67.80(14) C(8)-Fe(1)-C(3) 156.0(2) C(6)-Fe(1)-C(3) 128.04(13) C(9)-Fe(1)-C(3) 122.81(13) C(2)-Fe(1)-C(1) 40.6(2) C(7)-Fe(1)-C(1) 105.81(14) C(5)-Fe(1)-C(1) 40.7(2) C(8)-Fe(1)-C(1) 122.2(2) C(6)-Fe(1)-C(1) 120.9(2) C(9)-Fe(1)-C(1) 159.2(2) C(3)-Fe(1)-C(1) 67.90(14) C(2)-Fe(1)-C(4) 67.6(2) C(7)-Fe(1)-C(4) 153.91(14) C(5)-Fe(1)-C(4) 40.55(14) C(8)-Fe(1)-C(4) 119.37(14) C(6)-Fe(1)-C(4) 164.17(13) C(9)-Fe(1)-C(4) 107.33(14) C(3)-Fe(1)-C(4) 40.21(14) C(1)-Fe(1)-C(4) 68.3(2) C(2)-Fe(1)-C(10) 124.3(2) C(7)-Fe(1)-C(10) 68.12(12) C(5)-Fe(1)-C(10) 161.3(2) C(8)-Fe(1)-C(10) 68.10(12) C(6)-Fe(1)-C(10) 40.63(11) C(9)-Fe(1)-C(10) 40.70(12) C(3)-Fe(1)-C(10) 111.38(12) C(1)-Fe(1)-C(10) 157.7(2) C(4)-Fe(1)-C(10) 126.60(13) C(15)-N(1)-C(11) 117.3(2) C(15)-N(1)-Cr(1) 112.8(2) C(11)-N(1)-Cr(1) 127.4(2) C(20)-N(2)-C(16) 117.6(2) C(20)-N(2)-Cr(1) 125.9(2) C(16)-N(2)-Cr(1) 116.6(2) C(2)-C(1)-C(5) 106.9(3) C(2)-C(1)-Fe(1) 69.5(2) C(5)-C(1)-Fe(1) 69.5(2) C(3)-C(2)-C(1) 108.8(4) C(3)-C(2)-Fe(1) 70.3(2) C(1)-C(2)-Fe(1) 69.9(2) C(2)-C(3)-C(4) 108.6(3) C(2)-C(3)-Fe(1) 69.9(2) C(4)-C(3)-Fe(1) 69.9(2) C(3)-C(4)-C(5) 107.7(3) C(3)-C(4)-Fe(1) 69.8(2) C(5)-C(4)-Fe(1) 69.6(2) C(4)-C(5)-C(1) 108.0(4) C(4)-C(5)-Fe(1) 69.9(2) C(1)-C(5)-Fe(1) 69.8(2) C(7)-C(6)-C(10) 108.0(3) C(7)-C(6)-Fe(1) 69.7(2) C(10)-C(6)-Fe(1) 70.1(2) C(6)-C(7)-C(8) 108.1(3) C(6)-C(7)-Fe(1) 69.8(2) C(8)-C(7)-Fe(1) 69.7(2) C(9)-C(8)-C(7) 108.3(3) C(9)-C(8)-Fe(1) 69.7(2) C(7)-C(8)-Fe(1) 69.6(2) C(8)-C(9)-C(10) 107.4(3) C(8)-C(9)-Fe(1) 69.6(2) C(10)-C(9)-Fe(1) 70.1(2) C(6)-C(10)-C(9) 108.2(3) C(6)-C(10)-C(11) 126.5(3) C(9)-C(10)-C(11) 125.3(3) C(6)-C(10)-Fe(1) 69.3(2) C(9)-C(10)-Fe(1) 69.2(2) C(11)-C(10)-Fe(1) 125.7(2) N(1)-C(11)-C(12) 121.0(3) N(1)-C(11)-C(10) 118.0(2) C(12)-C(11)-C(10) 120.9(3) C(13)-C(12)-C(11) 120.4(3) C(12)-C(13)-C(14) 118.8(3) C(13)-C(14)-C(15) 118.6(3) N(1)-C(15)-C(14) 123.1(3) N(1)-C(15)-C(16) 114.6(2) C(14)-C(15)-C(16) 122.2(3) N(2)-C(16)-C(17) 121.8(3) N(2)-C(16)-C(15) 114.9(2) C(17)-C(16)-C(15) 123.2(3) C(18)-C(17)-C(16) 118.8(3) C(19)-C(18)-C(17) 120.0(3) C(20)-C(19)-C(18) 118.8(3) N(2)-C(20)-C(19) 123.1(3) O(1)-C(21)-Cr(1) 173.9(3) O(2)-C(22)-Cr(1) 174.3(3) O(3)-C(23)-Cr(1) 173.6(3) O(4)-C(24)-Cr(1) 178.4(3) _____________________________________________________________ Symmetry transformations used to generate equivalent atoms: Table 5. Anisotropic displacement parameters (A^2 x 10^3) for 95SRC151. 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 _______________________________________________________________________ Cr(1) 23(1) 19(1) 22(1) -1(1) 7(1) 2(1) Fe(1) 21(1) 16(1) 30(1) 0(1) 1(1) 1(1) N(1) 18(1) 16(1) 18(1) 0(1) 1(1) 3(1) N(2) 22(1) 19(2) 19(1) -1(1) 2(1) 3(1) O(1) 55(2) 36(1) 25(2) -3(1) -2(1) -7(1) O(2) 33(1) 33(1) 44(2) 3(1) 21(1) 0(1) O(3) 38(2) 65(2) 40(2) 5(1) -7(1) 4(1) O(4) 60(2) 44(2) 65(2) -18(1) 18(2) 20(1) C(1) 39(2) 12(2) 112(4) 13(2) 19(3) 8(2) C(2) 41(3) 38(2) 71(3) -30(2) -15(2) 20(2) C(3) 31(2) 36(2) 39(2) 0(2) 8(2) 13(2) C(4) 25(2) 36(2) 45(2) -1(2) -5(2) 8(2) C(5) 47(3) 42(2) 48(3) 21(2) 13(2) 21(2) C(6) 21(2) 22(2) 28(2) 0(1) 1(1) 2(1) C(7) 26(2) 25(2) 31(2) 4(1) 10(2) 2(1) C(8) 35(2) 25(2) 24(2) 4(1) 7(2) 6(1) C(9) 31(2) 14(2) 25(2) -2(1) 1(1) 1(1) C(10) 22(2) 15(2) 21(2) -1(1) 3(1) 5(1) C(11) 14(2) 23(2) 22(2) 1(1) 1(1) 3(1) C(12) 25(2) 19(2) 25(2) -4(1) 0(1) -1(1) C(13) 28(2) 26(2) 16(2) -6(1) 2(1) 4(1) C(14) 23(2) 23(2) 20(2) 4(1) 3(1) 1(1) C(15) 16(2) 23(2) 17(2) -1(1) 1(1) 2(1) C(16) 23(2) 18(2) 17(2) 1(1) -1(1) 4(1) C(17) 25(2) 23(2) 20(2) 0(1) 3(1) 2(1) C(18) 27(2) 28(2) 33(2) 6(2) 3(2) -7(1) C(19) 27(2) 18(2) 32(2) -2(1) 1(2) -1(1) C(20) 28(2) 19(2) 26(2) -1(1) 4(1) 4(1) C(21) 35(2) 15(2) 28(2) -3(1) 8(2) 0(1) C(22) 32(2) 21(2) 28(2) -2(1) 10(2) 7(1) C(23) 26(2) 24(2) 30(2) 2(1) 8(2) 2(1) C(24) 35(2) 32(2) 36(2) 0(2) 8(2) 3(2) _______________________________________________________________________ Table 6. Hydrogen coordinates ( x 10^4) and isotropic displacement parameters (A^2 x 10^3) for 95SRC151. ________________________________________________________________ x y z U(eq) ________________________________________________________________ H(1) 2623(3) 7858(3) 9347(4) 64 H(2) 2141(3) 7273(3) 11121(4) 61 H(3) 608(3) 6110(2) 10885(3) 42 H(4) 107(3) 5941(3) 8970(3) 43 H(5) 1349(3) 7024(3) 8006(3) 54 H(6) 3889(2) 5362(2) 10840(2) 28 H(7) 4153(3) 5928(2) 9006(3) 32 H(8) 2798(3) 5051(2) 7797(3) 34 H(9) 1676(3) 3951(2) 8885(2) 28 H(12) 2162(2) 5166(2) 12053(2) 28 H(13) 1338(2) 4368(2) 13382(2) 28 H(14) 799(2) 2667(2) 13159(2) 26 H(17) 4(2) 1226(2) 12583(2) 27 H(18) -373(3) -474(2) 12173(3) 35 H(19) 518(3) -1295(2) 10904(3) 31 H(20) 1789(2) -423(2) 10096(2) 29 ________________________________________________________________