Coles, Simon J.

Hursthouse, Michael B.

Taylor, P. G.

English

eCrystals - Southampton

Table 1.  Crystal data and structure refinement for 2008src1016.Identification code 	2008src1016Empirical formula 	C14 H15 Cl5 N2 O2 SiFormula weight 	448.62Temperature 	120(2) KWavelength 	0.71073 ÅCrystal system 	TriclinicSpace group 	P-1Unit cell dimensions	a = 7.6668(2) Å	a= 79.319(2)º.	b = 10.8424(4) Å	b= 73.438(2)º.	c = 12.6410(5) Å	g = 73.223(2)º.Volume	958.24(6) Å3Z	2Density (calculated)	1.555 Mg/m3Absorption coefficient	0.830 mm-1F(000)	456Crystal size	0.55 x 0.20 x 0.20 mm3Theta range for data collection	2.95 to 27.50º.Index ranges	-9<=h<=9, -14<=k<=14, -16<=l<=16Reflections collected	19471Independent reflections	4386 [R(int) = 0.0413]Completeness to theta = 27.50º	99.7 % Absorption correction	Semi-empirical from equivalentsMax. and min. transmission	0.8516 and 0.6583Refinement method	Full-matrix least-squares on F2Data / restraints / parameters	4386 / 0 / 222Goodness-of-fit on F2	1.025Final R indices [I>2sigma(I)]	R1 = 0.0383, wR2 = 0.0932R indices (all data)	R1 = 0.0504, wR2 = 0.0992Largest diff. peak and hole	0.365 and -0.598 e.Å-3Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2008src1016.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.________________________________________________________________________________	x	y	z	U(eq)________________________________________________________________________________C(1)	-800(3)	7749(2)	-3137(2)	17(1)C(2)	-2281(3)	8293(2)	-4761(2)	17(1)C(3)	-3787(3)	8434(2)	-5182(2)	22(1)C(4)	-5445(3)	8197(2)	-4451(2)	22(1)C(5)	-5550(3)	7834(2)	-3343(2)	20(1)C(6)	-3973(3)	7683(2)	-2942(2)	17(1)C(7)	-1135(3)	5353(2)	-1241(2)	26(1)C(8)	-2834(3)	8214(2)	-459(2)	20(1)C(9)	410(3)	7780(2)	-485(2)	17(1)C(10)	1901(3)	7822(2)	-67(2)	22(1)C(11)	1493(3)	8369(2)	898(2)	25(1)C(12)	-371(4)	8872(2)	1460(2)	27(1)C(13)	-1798(3)	8818(2)	1036(2)	25(1)C(14)	-4607(4)	3999(3)	-2947(2)	34(1)N(1)	-2353(2)	7903(2)	-3662(1)	15(1)N(2)	-1387(2)	8282(2)	76(1)	18(1)O(1)	-3911(2)	7333(2)	-1914(1)	20(1)O(2)	614(2)	7288(2)	-1387(1)	19(1)Si(1)	-1613(1)	7139(1)	-1617(1)	17(1)Cl(1)	-219(1)	8618(1)	-5577(1)	21(1)Cl(2)	-3642(1)	10763(1)	-2731(1)	20(1)Cl(3)	-5436(1)	4476(1)	-1592(1)	39(1)Cl(4)	-2622(1)	4586(1)	-3680(1)	41(1)Cl(5)	-3582(1)	5441(1)	-6347(1)	46(1)________________________________________________________________________________Table 3.   Bond lengths [Å] and angles [º] for 2008src1016._____________________________________________________C(1)-N(1) 	1.477(2)C(1)-Si(1) 	1.898(2)C(2)-C(3) 	1.364(3)C(2)-N(1) 	1.365(3)C(2)-Cl(1) 	1.716(2)C(3)-C(4) 	1.403(3)C(4)-C(5) 	1.369(3)C(5)-C(6) 	1.397(3)C(6)-O(1) 	1.295(3)C(6)-N(1) 	1.369(3)C(7)-Si(1) 	1.860(2)C(8)-N(2) 	1.479(3)C(8)-Si(1) 	1.897(2)C(9)-O(2) 	1.297(3)C(9)-N(2) 	1.360(3)C(9)-C(10) 	1.405(3)C(10)-C(11) 	1.371(3)C(11)-C(12) 	1.400(4)C(12)-C(13) 	1.368(3)C(13)-N(2) 	1.359(3)C(14)-Cl(5)#1 	1.764(3)C(14)-Cl(4) 	1.765(3)C(14)-Cl(3) 	1.767(3)O(1)-Si(1) 	1.8505(15)O(2)-Si(1) 	1.8671(15)Cl(5)-C(14)#1 	1.764(3)N(1)-C(1)-Si(1)	107.44(13)C(3)-C(2)-N(1)	121.41(19)C(3)-C(2)-Cl(1)	121.84(17)N(1)-C(2)-Cl(1)	116.74(15)C(2)-C(3)-C(4)	118.3(2)C(5)-C(4)-C(3)	120.9(2)C(4)-C(5)-C(6)	119.3(2)O(1)-C(6)-N(1)	116.08(18)O(1)-C(6)-C(5)	124.47(19)N(1)-C(6)-C(5)	119.46(19)N(2)-C(8)-Si(1)	107.37(14)O(2)-C(9)-N(2)	116.40(18)O(2)-C(9)-C(10)	124.5(2)N(2)-C(9)-C(10)	119.1(2)C(11)-C(10)-C(9)	118.7(2)C(10)-C(11)-C(12)	120.8(2)C(13)-C(12)-C(11)	119.3(2)N(2)-C(13)-C(12)	119.7(2)Cl(5)#1-C(14)-Cl(4)	111.01(15)Cl(5)#1-C(14)-Cl(3)	109.89(15)Cl(4)-C(14)-Cl(3)	110.51(15)C(2)-N(1)-C(6)	120.61(17)C(2)-N(1)-C(1)	124.78(17)C(6)-N(1)-C(1)	114.53(16)C(13)-N(2)-C(9)	122.36(19)C(13)-N(2)-C(8)	123.36(18)C(9)-N(2)-C(8)	114.26(17)C(6)-O(1)-Si(1)	115.61(13)C(9)-O(2)-Si(1)	114.64(13)O(1)-Si(1)-C(7)	95.80(9)O(1)-Si(1)-O(2)	168.99(7)C(7)-Si(1)-O(2)	95.21(9)O(1)-Si(1)-C(8)	89.38(8)C(7)-Si(1)-C(8)	117.99(11)O(2)-Si(1)-C(8)	85.35(8)O(1)-Si(1)-C(1)	86.06(8)C(7)-Si(1)-C(1)	117.15(11)O(2)-Si(1)-C(1)	89.02(8)C(8)-Si(1)-C(1)	124.85(10)_____________________________________________________________Table 4.   Anisotropic displacement parameters (Å2x 103)for 2008src1016.  The anisotropicdisplacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]______________________________________________________________________________	U11	U22	U33	U23	U13	U12______________________________________________________________________________C(1)	15(1) 	21(1)	16(1) 	0(1)	-7(1) 	-4(1)C(2)	21(1) 	15(1)	16(1) 	-3(1)	-5(1) 	-5(1)C(3)	26(1) 	23(1)	18(1) 	-1(1)	-11(1) 	-5(1)C(4)	23(1) 	23(1)	26(1) 	-2(1)	-14(1) 	-5(1)C(5)	17(1) 	23(1)	24(1) 	-2(1)	-7(1) 	-7(1)C(6)	21(1) 	16(1)	17(1) 	-1(1)	-6(1) 	-6(1)C(7)	32(1) 	25(1)	26(1) 	6(1)	-16(1) 	-11(1)C(8)	17(1) 	27(1)	16(1) 	2(1)	-7(1) 	-7(1)C(9)	19(1) 	18(1)	16(1) 	2(1)	-7(1) 	-7(1)C(10)	22(1) 	26(1)	21(1) 	1(1)	-11(1) 	-7(1)C(11)	30(1) 	30(1)	21(1) 	1(1)	-15(1) 	-10(1)C(12)	36(1) 	30(1)	16(1) 	-2(1)	-10(1) 	-9(1)C(13)	27(1) 	30(1)	16(1) 	-3(1)	-5(1) 	-6(1)C(14)	42(2) 	21(1)	40(2) 	-4(1)	-16(1) 	-3(1)N(1)	17(1) 	15(1)	15(1) 	-1(1)	-8(1) 	-4(1)N(2)	18(1) 	22(1)	14(1) 	1(1)	-7(1) 	-6(1)O(1)	19(1) 	29(1)	15(1) 	2(1)	-6(1) 	-11(1)O(2)	15(1) 	26(1)	17(1) 	-4(1)	-6(1) 	-5(1)Si(1)	18(1) 	21(1)	15(1) 	1(1)	-7(1) 	-7(1)Cl(1)	21(1) 	27(1)	15(1) 	-1(1)	-4(1) 	-8(1)Cl(2)	21(1) 	19(1)	20(1) 	-2(1)	-7(1) 	-4(1)Cl(3)	49(1) 	36(1)	34(1) 	-3(1)	-13(1) 	-10(1)Cl(4)	39(1) 	34(1)	46(1) 	-8(1)	-8(1) 	-4(1)Cl(5)	51(1) 	48(1)	46(1) 	-6(1)	-24(1) 	-11(1)______________________________________________________________________________

2008src1016

Callear, Samantha K.

2008src1017

http://ecrystals.chem.soton.ac.uk/616/1//2008src1016.doc

2008src1016

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