Coles, Simon J.

Davies, David B.

Hursthouse, Michael B.

Kilic, A.

English

eCrystals - Southampton

Table 1.  Crystal data and structure refinement for 2009src0404.Identification code 	2009src0404Empirical formula 	C12 H24 Cl8 N6 O4 P6Formula weight 	785.79Temperature 	120(2) KWavelength 	0.71073 ÅCrystal system 	TriclinicSpace group 	P-1Unit cell dimensions	a = 10.1145(4) Å	a= 72.775(3)º.	b = 10.9859(5) Å	b= 72.933(3)º.	c = 15.0878(6) Å	g = 73.224(3)º.Volume	1492.97(11) Å3Z	2Density (calculated)	1.748 Mg/m3Absorption coefficient	1.110 mm-1F(000)	792Crystal size	0.26 x 0.09 x 0.02 mm3Theta range for data collection	3.10 to 27.50º.Index ranges	-13<=h<=13, -14<=k<=14, -19<=l<=19Reflections collected	34049Independent reflections	6837 [R(int) = 0.1098]Completeness to theta = 27.50º	99.5 % Absorption correction	Semi-empirical from equivalentsMax. and min. transmission	0.9781 and 0.7612Refinement method	Full-matrix least-squares on F2Data / restraints / parameters	6837 / 0 / 325Goodness-of-fit on F2	1.033Final R indices [I>2sigma(I)]	R1 = 0.0592, wR2 = 0.1106R indices (all data)	R1 = 0.1117, wR2 = 0.1288Largest diff. peak and hole	0.549 and -0.508 e.Å-3Chirality: P1=R, P3=S, P4=S, P6=R, P4b=R, P6b=S.P1-P2 = 2.740, P2-P3 = 2.740, P1-P3 = 2.768, Max Dev=0.102(P2).P4-P5 = 2.750, P5-P6 = 2.742, P4-P6 = 2.768, Max Dev=0.037(P5)Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)for 2009src0404.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.________________________________________________________________________________	x	y	z	U(eq)________________________________________________________________________________C(5)	303(5)	2571(4)	3132(3)	26(1)C(1)	240(4)	1719(4)	7139(3)	25(1)C(2)	-238(5)	1055(4)	6583(3)	23(1)C(3)	36(5)	-426(4)	6942(3)	23(1)C(4)	-394(5)	-1132(4)	6384(3)	22(1)C(6)	674(4)	3348(5)	3657(3)	28(1)C(7)	5695(4)	1263(4)	2243(3)	25(1)C(8)	5461(4)	393(4)	1716(3)	23(1)C(9)	3949(4)	212(4)	1995(3)	27(1)C(10)	3744(4)	-692(4)	1473(3)	23(1)C(11)	4474(5)	-2112(4)	1776(3)	27(1)C(12)	5614(5)	2980(5)	-1191(3)	30(1)N(1)	4235(3)	1918(3)	6063(2)	21(1)N(2)	4457(4)	2668(3)	4151(2)	21(1)N(3)	1919(3)	3279(3)	5349(2)	23(1)N(4)	9255(3)	2409(4)	964(2)	24(1)N(5)	9264(3)	3251(4)	-927(2)	24(1)N(6)	6775(3)	3237(4)	404(2)	24(1)O(1)	1812(3)	1458(3)	6906(2)	21(1)O(2)	2184(3)	2841(3)	3696(2)	20(1)O(3)	7173(3)	1393(3)	1906(2)	24(1)O(4)	7131(3)	2901(3)	-1288(2)	22(1)P(1)	2584(1)	2547(1)	6243(1)	18(1)P(2)	5189(1)	2143(1)	5019(1)	19(1)P(3)	2829(1)	3358(1)	4293(1)	19(1)P(4)	7584(1)	2667(1)	1243(1)	19(1)P(5)	10099(1)	2622(1)	-106(1)	22(1)P(6)	7583(1)	3568(1)	-676(1)	19(1)Cl(1)	2177(1)	3839(1)	7050(1)	26(1)Cl(2)	6605(1)	480(1)	4867(1)	30(1)Cl(3)	6485(1)	3296(1)	4901(1)	32(1)Cl(4)	2661(1)	5265(1)	3634(1)	33(1)Cl(5)	6869(1)	3917(1)	2110(1)	26(1)Cl(6)	11543(1)	3643(1)	-288(1)	33(1)Cl(7)	11369(1)	920(1)	-344(1)	41(1)Cl(8)	6896(1)	5484(1)	-1218(1)	30(1)________________________________________________________________________________Table 3.   Bond lengths [Å] and angles [º] for 2009src0404._____________________________________________________C(5)-C(6) 	1.503(6)C(5)-C(4)#1 	1.521(6)C(1)-O(1) 	1.484(5)C(1)-C(2) 	1.508(6)C(2)-C(3) 	1.524(6)C(3)-C(4) 	1.515(6)C(4)-C(5)#1 	1.521(6)C(6)-O(2) 	1.479(5)C(7)-O(3) 	1.466(5)C(7)-C(8) 	1.513(6)C(8)-C(9) 	1.519(6)C(9)-C(10) 	1.525(6)C(10)-C(11) 	1.516(6)C(11)-C(12)#2 	1.514(6)C(12)-O(4) 	1.477(5)C(12)-C(11)#2 	1.514(6)N(1)-P(2) 	1.578(3)N(1)-P(1) 	1.587(3)N(2)-P(2) 	1.571(4)N(2)-P(3) 	1.581(4)N(3)-P(1) 	1.580(4)N(3)-P(3) 	1.581(3)N(4)-P(5) 	1.573(3)N(4)-P(4) 	1.578(3)N(5)-P(5) 	1.579(4)N(5)-P(6) 	1.585(3)N(6)-P(6) 	1.578(3)N(6)-P(4) 	1.583(4)O(1)-P(1) 	1.554(3)O(2)-P(3) 	1.556(3)O(3)-P(4) 	1.548(3)O(4)-P(6) 	1.562(3)P(1)-Cl(1) 	2.0145(15)P(2)-Cl(2) 	1.9968(15)P(2)-Cl(3) 	2.0107(15)P(3)-Cl(4) 	2.0160(15)P(4)-Cl(5) 	2.0137(15)P(5)-Cl(6) 	1.9989(16)P(5)-Cl(7) 	2.0031(17)P(6)-Cl(8) 	2.0131(15)C(6)-C(5)-C(4)#1	115.1(4)O(1)-C(1)-C(2)	109.7(3)C(1)-C(2)-C(3)	113.3(4)C(4)-C(3)-C(2)	114.8(4)C(3)-C(4)-C(5)#1	111.9(3)O(2)-C(6)-C(5)	108.5(3)O(3)-C(7)-C(8)	108.7(3)C(7)-C(8)-C(9)	113.3(3)C(8)-C(9)-C(10)	112.5(3)C(11)-C(10)-C(9)	114.2(4)C(12)#2-C(11)-C(10)	113.9(4)O(4)-C(12)-C(11)#2	107.6(3)P(2)-N(1)-P(1)	120.0(2)P(2)-N(2)-P(3)	120.8(2)P(1)-N(3)-P(3)	122.3(2)P(5)-N(4)-P(4)	121.6(2)P(5)-N(5)-P(6)	120.2(2)P(6)-N(6)-P(4)	122.2(2)C(1)-O(1)-P(1)	119.9(3)C(6)-O(2)-P(3)	120.1(3)C(7)-O(3)-P(4)	121.9(3)C(12)-O(4)-P(6)	120.1(3)O(1)-P(1)-N(3)	111.65(18)O(1)-P(1)-N(1)	107.13(17)N(3)-P(1)-N(1)	118.25(18)O(1)-P(1)-Cl(1)	103.85(12)N(3)-P(1)-Cl(1)	107.35(14)N(1)-P(1)-Cl(1)	107.61(14)N(2)-P(2)-N(1)	119.04(18)N(2)-P(2)-Cl(2)	108.93(14)N(1)-P(2)-Cl(2)	108.40(14)N(2)-P(2)-Cl(3)	109.31(14)N(1)-P(2)-Cl(3)	109.23(15)Cl(2)-P(2)-Cl(3)	100.29(7)O(2)-P(3)-N(3)	112.07(17)O(2)-P(3)-N(2)	107.39(17)N(3)-P(3)-N(2)	117.49(18)O(2)-P(3)-Cl(4)	103.02(12)N(3)-P(3)-Cl(4)	107.51(14)N(2)-P(3)-Cl(4)	108.33(14)O(3)-P(4)-N(4)	107.56(18)O(3)-P(4)-N(6)	112.14(18)N(4)-P(4)-N(6)	117.51(18)O(3)-P(4)-Cl(5)	102.81(12)N(4)-P(4)-Cl(5)	107.91(15)N(6)-P(4)-Cl(5)	107.84(15)N(4)-P(5)-N(5)	119.60(18)N(4)-P(5)-Cl(6)	108.75(15)N(5)-P(5)-Cl(6)	109.09(14)N(4)-P(5)-Cl(7)	109.15(15)N(5)-P(5)-Cl(7)	108.20(15)Cl(6)-P(5)-Cl(7)	100.33(7)O(4)-P(6)-N(6)	111.26(18)O(4)-P(6)-N(5)	106.84(18)N(6)-P(6)-N(5)	118.63(19)O(4)-P(6)-Cl(8)	102.88(12)N(6)-P(6)-Cl(8)	108.09(15)N(5)-P(6)-Cl(8)	107.97(14)_____________________________________________________________Symmetry transformations used to generate equivalent atoms: #1 -x,-y,-z+1    #2 -x+1,-y,-z Table 4.   Anisotropic displacement parameters (Å2x 103)for 2009src0404.  The anisotropicdisplacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]______________________________________________________________________________	U11	U22	U33	U23	U13	U12______________________________________________________________________________C(5)	23(2) 	26(2)	30(2) 	-4(2)	-12(2) 	-4(2)C(1)	19(2) 	28(3)	26(2) 	-9(2)	4(2) 	-10(2)C(2)	23(2) 	24(2)	20(2) 	-4(2)	-4(2) 	-7(2)C(3)	26(2) 	25(2)	17(2) 	-2(2)	-6(2) 	-9(2)C(4)	23(2) 	26(2)	18(2) 	-4(2)	-6(2) 	-7(2)C(6)	21(2) 	31(3)	37(3) 	-13(2)	-14(2) 	-3(2)C(7)	23(2) 	27(2)	24(2) 	-4(2)	-2(2) 	-10(2)C(8)	26(2) 	28(2)	15(2) 	-8(2)	-1(2) 	-9(2)C(9)	21(2) 	30(3)	35(3) 	-9(2)	-6(2) 	-10(2)C(10)	18(2) 	28(2)	24(2) 	-5(2)	-2(2) 	-10(2)C(11)	26(2) 	27(3)	32(3) 	-2(2)	-15(2) 	-8(2)C(12)	21(2) 	36(3)	41(3) 	-16(2)	-13(2) 	-5(2)N(1)	19(2) 	27(2)	17(2) 	-3(2)	-5(2) 	-4(2)N(2)	22(2) 	31(2)	13(2) 	-7(2)	-3(1) 	-9(2)N(3)	19(2) 	30(2)	19(2) 	-5(2)	-6(2) 	-2(2)N(4)	18(2) 	34(2)	19(2) 	-1(2)	-9(2) 	-4(2)N(5)	17(2) 	34(2)	20(2) 	-8(2)	0(2) 	-7(2)N(6)	13(2) 	38(2)	18(2) 	-3(2)	-4(2) 	-4(2)O(1)	21(2) 	21(2)	20(2) 	-3(1)	-3(1) 	-10(1)O(2)	18(2) 	21(2)	25(2) 	-7(1)	-11(1) 	-3(1)O(3)	22(2) 	26(2)	26(2) 	-2(1)	-6(1) 	-11(1)O(4)	20(2) 	25(2)	24(2) 	-8(1)	-8(1) 	-7(1)P(1)	18(1) 	19(1)	17(1) 	-4(1)	-4(1) 	-4(1)P(2)	16(1) 	25(1)	20(1) 	-8(1)	-3(1) 	-7(1)P(3)	22(1) 	20(1)	16(1) 	-2(1)	-6(1) 	-8(1)P(4)	16(1) 	24(1)	16(1) 	-2(1)	-4(1) 	-6(1)P(5)	16(1) 	28(1)	23(1) 	-8(1)	-4(1) 	-7(1)P(6)	18(1) 	25(1)	16(1) 	-4(1)	-5(1) 	-6(1)Cl(1)	30(1) 	25(1)	28(1) 	-12(1)	-5(1) 	-7(1)Cl(2)	21(1) 	31(1)	39(1) 	-15(1)	-5(1) 	-2(1)Cl(3)	29(1) 	37(1)	37(1) 	-12(1)	-7(1) 	-17(1)Cl(4)	51(1) 	23(1)	30(1) 	1(1)	-18(1) 	-15(1)Cl(5)	29(1) 	25(1)	25(1) 	-8(1)	-4(1) 	-9(1)Cl(6)	26(1) 	47(1)	34(1) 	-13(1)	-5(1) 	-18(1)Cl(7)	31(1) 	37(1)	54(1) 	-21(1)	-7(1) 	4(1)Cl(8)	39(1) 	24(1)	32(1) 	-3(1)	-16(1) 	-8(1)______________________________________________________________________________

2009src0404

http://ecrystals.chem.soton.ac.uk/717/1//2009src0404.doc

2009src0404

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