Coles, Simon J.

Hursthouse, Michael B.

Taylor, P. G.

English

eCrystals - Southampton

Table 1.  Crystal data and structure refinement for 2008src0940.Identification code 	2008src0940Empirical formula 	C8 H12 Cl F N O2 SiFormula weight 	236.73Temperature 	120(2) KWavelength 	0.71073 ÅCrystal system 	TriclinicSpace group 	P-1Unit cell dimensions	a = 7.2306(5) Å	a= 119.096(4)º.	b = 9.4023(8) Å	b= 96.715(5)º.	c = 9.5351(8) Å	g = 98.833(5)º.Volume	545.76(8) Å3Z	2Density (calculated)	1.441 Mg/m3Absorption coefficient	0.448 mm-1F(000)	246Crystal size	0.36 x 0.26 x 0.08 mm3Theta range for data collection	2.92 to 27.50º.Index ranges	-9<=h<=9, -12<=k<=12, -12<=l<=12Reflections collected	12277Independent reflections	2511 [R(int) = 0.0571]Completeness to theta = 27.50º	99.5 % Absorption correction	Semi-empirical from equivalentsMax. and min. transmission	0.9650 and 0.8552Refinement method	Full-matrix least-squares on F2Data / restraints / parameters	2511 / 0 / 129Goodness-of-fit on F2	1.064Final R indices [I>2sigma(I)]	R1 = 0.0826, wR2 = 0.2210R indices (all data)	R1 = 0.1003, wR2 = 0.2356Largest diff. peak and hole	2.752 and -0.706 e.Å-3Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2008src0940.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.________________________________________________________________________________	x	y	z	U(eq)________________________________________________________________________________Si(1)	3091(2)	2053(1)	7099(1)	28(1)Cl(1)	5918(2)	3801(2)	5950(2)	40(1)O(1)	3977(4)	2652(3)	9408(3)	26(1)N(1)	2322(5)	-22(4)	8380(4)	22(1)C(1)	2142(6)	-76(5)	6801(5)	26(1)C(5)	1845(6)	-1186(6)	10046(5)	28(1)C(6)	1550(6)	-1362(5)	8519(5)	24(1)C(2)	3351(5)	1495(5)	9697(5)	22(1)C(4)	2897(6)	352(6)	11432(5)	28(1)C(3)	3651(6)	1675(5)	11278(5)	25(1)C(8)	5677(7)	2929(6)	7267(6)	37(1)F(1)	2425(4)	1226(4)	5056(3)	38(1)C(7)	458(7)	-2947(5)	6976(5)	31(1)C(9)	1528(9)	3598(7)	7770(7)	46(1)________________________________________________________________________________Table 3.   Bond lengths [Å] and angles [º] for 2008src0940._____________________________________________________Si(1)-F(1) 	1.680(3)Si(1)-C(8) 	1.879(5)Si(1)-C(1) 	1.881(4)Si(1)-C(9) 	1.889(6)Si(1)-O(1) 	1.981(3)Cl(1)-C(8) 	1.813(5)O(1)-C(2) 	1.279(5)N(1)-C(2) 	1.371(5)N(1)-C(6) 	1.371(5)N(1)-C(1) 	1.471(5)C(1)-H(1A) 	0.9900C(1)-H(1B) 	0.9900C(5)-C(6) 	1.369(6)C(5)-C(4) 	1.408(6)C(5)-H(5) 	0.9500C(6)-C(7) 	1.498(6)C(2)-C(3) 	1.418(5)C(4)-C(3) 	1.362(6)C(4)-H(4) 	0.9500C(3)-H(3) 	0.9500C(8)-H(8B) 	0.9900C(8)-H(8A) 	0.9900C(7)-H(7A) 	0.9800C(7)-H(7C) 	0.9800C(7)-H(7B) 	0.9800C(9)-H(9A) 	0.9800C(9)-H(9B) 	0.9800C(9)-H(9C) 	0.9800F(1)-Si(1)-C(8)	95.31(18)F(1)-Si(1)-C(1)	89.40(16)C(8)-Si(1)-C(1)	123.9(2)F(1)-Si(1)-C(9)	98.37(19)C(8)-Si(1)-C(9)	116.4(3)C(1)-Si(1)-C(9)	118.1(2)F(1)-Si(1)-O(1)	170.17(15)C(8)-Si(1)-O(1)	84.56(17)C(1)-Si(1)-O(1)	82.58(14)C(9)-Si(1)-O(1)	90.45(19)C(2)-O(1)-Si(1)	114.1(2)C(2)-N(1)-C(6)	123.3(3)C(2)-N(1)-C(1)	113.4(3)C(6)-N(1)-C(1)	123.3(3)N(1)-C(1)-Si(1)	111.7(3)N(1)-C(1)-H(1A)	109.3Si(1)-C(1)-H(1A)	109.3N(1)-C(1)-H(1B)	109.3Si(1)-C(1)-H(1B)	109.3H(1A)-C(1)-H(1B)	107.9C(6)-C(5)-C(4)	120.1(4)C(6)-C(5)-H(5)	120.0C(4)-C(5)-H(5)	120.0C(5)-C(6)-N(1)	118.4(4)C(5)-C(6)-C(7)	123.9(4)N(1)-C(6)-C(7)	117.6(4)O(1)-C(2)-N(1)	117.3(3)O(1)-C(2)-C(3)	124.6(4)N(1)-C(2)-C(3)	118.1(4)C(3)-C(4)-C(5)	120.9(4)C(3)-C(4)-H(4)	119.5C(5)-C(4)-H(4)	119.5C(4)-C(3)-C(2)	119.1(4)C(4)-C(3)-H(3)	120.4C(2)-C(3)-H(3)	120.4Cl(1)-C(8)-Si(1)	111.6(3)Cl(1)-C(8)-H(8B)	109.3Si(1)-C(8)-H(8B)	109.3Cl(1)-C(8)-H(8A)	109.3Si(1)-C(8)-H(8A)	109.3H(8B)-C(8)-H(8A)	108.0C(6)-C(7)-H(7A)	109.5C(6)-C(7)-H(7C)	109.5H(7A)-C(7)-H(7C)	109.5C(6)-C(7)-H(7B)	109.5H(7A)-C(7)-H(7B)	109.5H(7C)-C(7)-H(7B)	109.5Si(1)-C(9)-H(9A)	109.5Si(1)-C(9)-H(9B)	109.5H(9A)-C(9)-H(9B)	109.5Si(1)-C(9)-H(9C)	109.5H(9A)-C(9)-H(9C)	109.5H(9B)-C(9)-H(9C)	109.5_____________________________________________________________Symmetry transformations used to generate equivalent atoms:  Table 4.   Anisotropic displacement parameters (Å2x 103)for 2008src0940.  The anisotropicdisplacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]______________________________________________________________________________	U11	U22	U33	U23	U13	U12______________________________________________________________________________Si(1)	41(1) 	25(1)	19(1) 	13(1)	3(1) 	7(1)Cl(1)	50(1) 	36(1)	41(1) 	23(1)	19(1) 	9(1)O(1)	35(2) 	22(1)	19(1) 	10(1)	1(1) 	5(1)N(1)	25(2) 	25(2)	17(2) 	12(1)	4(1) 	9(1)C(1)	32(2) 	27(2)	16(2) 	10(2)	2(2) 	6(2)C(5)	27(2) 	34(2)	35(2) 	24(2)	12(2) 	14(2)C(6)	23(2) 	27(2)	28(2) 	16(2)	9(2) 	12(2)C(2)	22(2) 	28(2)	18(2) 	12(2)	6(1) 	11(2)C(4)	28(2) 	42(2)	24(2) 	21(2)	10(2) 	19(2)C(3)	26(2) 	32(2)	17(2) 	12(2)	4(1) 	11(2)C(8)	41(2) 	39(3)	29(2) 	21(2)	3(2) 	-3(2)F(1)	51(2) 	41(2)	20(1) 	18(1)	2(1) 	4(1)C(7)	35(2) 	26(2)	31(2) 	13(2)	9(2) 	9(2)C(9)	65(3) 	39(3)	40(3) 	24(2)	0(2) 	19(3)______________________________________________________________________________

2008src0940

http://ecrystals.chem.soton.ac.uk/608/1//2008src0940.doc

2008src0940

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