eCrystals - Southampton

Fogg, Andrew

Nicholls, Jennifer

Lamond, Steven J.

Hursthouse, Michael B.

C~4~H~8~La~2~O~13~P~2~, H~2~O

Coles, Simon J.

Sengul, Abdurrahaman

Altin, Safinaz

Kurt, Ozgur

tetrakis(Pyridine)-copper(i), hexafluorophosphate

Callear, Samantha K.

DL-Tartaric Acid + Morpholine monohydrate

4-Methylimidazolium glutarate

Dervisi, A.

Table 1.  Crystal data and structure refinement for 2008src0770.
Identification code 	2008src0770 (MIA512)
Empirical formula 	C27 H34 Cl N2 Rh
Formula weight 	524.92
Temperature 	120(2) K
Wavelength 	0.71073 Å
Crystal system 	Monoclinic
Space group 	P2(1)/n
Unit cell dimensions	a = 11.46310(10) Å	a= 90º.
	b = 12.2418(2) Å	b= 95.5550(10)º.
	c = 17.1604(2) Å	g = 90º.
Volume	2396.79(5) Å3
Z	4
Density (calculated)	1.455 Mg/m3
Absorption coefficient	0.841 mm-1
F(000)	1088
Crystal size	0.40 x 0.20 x 0.03 mm3
Theta range for data collection	2.91 to 27.48º.
Index ranges	-14<=h<=14, -15<=k<=15, -22<=l<=22
Reflections collected	29481
Independent reflections	5483 [R(int) = 0.0360]
Completeness to theta = 27.48º	99.8 % 
Absorption correction	Semi-empirical from equivalents
Max. and min. transmission	0.9752 and 0.7297
Refinement method	Full-matrix least-squares on F2
Data / restraints / parameters	5483 / 0 / 280
Goodness-of-fit on F2	1.056
Final R indices [I>2sigma(I)]	R1 = 0.0387, wR2 = 0.1069
R indices (all data)	R1 = 0.0421, wR2 = 0.1103
Largest diff. peak and hole	2.066 and -0.747 e.Å-3


Table 2.  Atomic coordinates ( x 104) and equivalent isotropic displacement parameters (Å2x 103)
for 2008src0770.  U(eq) is defined as one third of the trace of the orthogonalized Uij tensor.
________________________________________________________________________________
	x	y	z	U(eq)
________________________________________________________________________________
C(1)	10928(3)	2499(2)	2200(2)	14(1)
C(2)	10528(3)	2424(3)	3545(2)	18(1)
C(3)	10160(3)	3397(3)	3853(2)	25(1)
C(4)	9369(3)	3376(4)	4416(2)	31(1)
C(5)	8957(3)	2396(4)	4671(2)	31(1)
C(6)	9354(3)	1426(3)	4375(2)	28(1)
C(7)	10157(3)	1422(3)	3812(2)	22(1)
C(8)	10593(4)	357(3)	3515(2)	31(1)
C(9)	12598(3)	2630(3)	3302(2)	22(1)
C(10)	13313(3)	3282(3)	2759(2)	21(1)
C(11)	13735(3)	2574(3)	2109(2)	21(1)
C(12)	12821(3)	1722(3)	1849(2)	19(1)
C(13)	11308(3)	2393(3)	836(2)	16(1)
C(14)	11220(3)	1509(3)	315(2)	17(1)
C(15)	11430(3)	339(3)	572(2)	24(1)
C(16)	10906(3)	1732(3)	-475(2)	21(1)
C(17)	10674(3)	2782(3)	-743(2)	23(1)
C(18)	10762(3)	3646(3)	-221(2)	23(1)
C(19)	11097(3)	3454(3)	570(2)	19(1)
C(20)	8326(3)	1756(2)	2086(2)	18(1)
C(21)	8627(3)	1818(3)	1311(2)	20(1)
C(22)	7825(3)	2187(4)	608(2)	31(1)
C(23)	7094(3)	3189(4)	767(2)	33(1)
C(24)	7741(3)	3974(3)	1339(2)	24(1)
C(25)	7662(3)	3982(3)	2134(2)	21(1)
C(26)	6985(3)	3184(3)	2585(2)	23(1)
C(27)	7114(3)	1998(3)	2330(2)	25(1)
N(1)	11367(2)	2440(2)	2963(2)	17(1)
N(2)	11647(2)	2207(2)	1657(2)	16(1)
Cl(1)	10306(1)	4951(1)	2147(1)	11(1)
Rh(1)	9327(1)	3184(1)	1937(1)	13(1)
Table 3.   Bond lengths [Å] and angles [º] for 2008src0770.
_____________________________________________________



C(1)-N(2) 	1.351(4)
C(1)-N(1) 	1.358(4)
C(1)-Rh(1) 	2.030(3)
C(2)-C(3) 	1.386(5)
C(2)-C(7) 	1.390(5)
C(2)-N(1) 	1.452(4)
C(3)-C(4) 	1.387(5)
C(4)-C(5) 	1.377(6)
C(5)-C(6) 	1.385(6)
C(6)-C(7) 	1.398(5)
C(7)-C(8) 	1.503(5)
C(9)-N(1) 	1.491(4)
C(9)-C(10) 	1.525(5)
C(10)-C(11) 	1.528(5)
C(11)-C(12) 	1.514(4)
C(12)-N(2) 	1.479(4)
C(13)-C(19) 	1.391(5)
C(13)-C(14) 	1.402(4)
C(13)-N(2) 	1.443(4)
C(14)-C(16) 	1.395(4)
C(14)-C(15) 	1.510(5)
C(16)-C(17) 	1.383(5)
C(17)-C(18) 	1.384(5)
C(18)-C(19) 	1.394(5)
C(20)-C(21) 	1.408(5)
C(20)-C(27) 	1.519(5)
C(20)-Rh(1) 	2.120(3)
C(21)-C(22) 	1.513(5)
C(21)-Rh(1) 	2.104(3)
C(22)-C(23) 	1.525(6)
C(23)-C(24) 	1.515(5)
C(24)-C(25) 	1.376(5)
C(24)-Rh(1) 	2.220(3)
C(25)-C(26) 	1.508(5)
C(25)-Rh(1) 	2.199(3)
C(26)-C(27) 	1.528(5)
Cl(1)-Rh(1) 	2.4470(7)

N(2)-C(1)-N(1)	117.2(3)
N(2)-C(1)-Rh(1)	123.7(2)
N(1)-C(1)-Rh(1)	118.7(2)
C(3)-C(2)-C(7)	121.3(3)
C(3)-C(2)-N(1)	119.8(3)
C(7)-C(2)-N(1)	118.8(3)
C(2)-C(3)-C(4)	119.6(4)
C(5)-C(4)-C(3)	120.3(4)
C(4)-C(5)-C(6)	119.7(3)
C(5)-C(6)-C(7)	121.3(4)
C(2)-C(7)-C(6)	117.8(3)
C(2)-C(7)-C(8)	122.1(3)
C(6)-C(7)-C(8)	120.1(3)
N(1)-C(9)-C(10)	112.8(3)
C(9)-C(10)-C(11)	112.0(3)
C(12)-C(11)-C(10)	110.3(3)
N(2)-C(12)-C(11)	112.2(3)
C(19)-C(13)-C(14)	120.8(3)
C(19)-C(13)-N(2)	119.4(3)
C(14)-C(13)-N(2)	119.9(3)
C(16)-C(14)-C(13)	117.7(3)
C(16)-C(14)-C(15)	119.2(3)
C(13)-C(14)-C(15)	123.1(3)
C(17)-C(16)-C(14)	121.9(3)
C(16)-C(17)-C(18)	119.7(3)
C(17)-C(18)-C(19)	119.9(3)
C(13)-C(19)-C(18)	120.0(3)
C(21)-C(20)-C(27)	124.3(3)
C(21)-C(20)-Rh(1)	69.91(18)
C(27)-C(20)-Rh(1)	113.1(2)
C(20)-C(21)-C(22)	125.7(3)
C(20)-C(21)-Rh(1)	71.15(18)
C(22)-C(21)-Rh(1)	110.0(2)
C(21)-C(22)-C(23)	113.6(3)
C(24)-C(23)-C(22)	112.5(3)
C(25)-C(24)-C(23)	124.9(3)
C(25)-C(24)-Rh(1)	71.01(19)
C(23)-C(24)-Rh(1)	110.5(2)
C(24)-C(25)-C(26)	126.2(3)
C(24)-C(25)-Rh(1)	72.70(19)
C(26)-C(25)-Rh(1)	106.8(2)
C(25)-C(26)-C(27)	113.5(3)
C(20)-C(27)-C(26)	112.4(3)
C(1)-N(1)-C(2)	117.1(2)
C(1)-N(1)-C(9)	128.0(3)
C(2)-N(1)-C(9)	113.5(2)
C(1)-N(2)-C(13)	120.5(3)
C(1)-N(2)-C(12)	123.7(3)
C(13)-N(2)-C(12)	115.7(2)
C(1)-Rh(1)-C(21)	94.41(12)
C(1)-Rh(1)-C(20)	96.89(12)
C(21)-Rh(1)-C(20)	38.94(13)
C(1)-Rh(1)-C(25)	158.32(12)
C(21)-Rh(1)-C(25)	97.93(13)
C(20)-Rh(1)-C(25)	81.97(12)
C(1)-Rh(1)-C(24)	164.89(13)
C(21)-Rh(1)-C(24)	81.70(13)
C(20)-Rh(1)-C(24)	89.25(13)
C(25)-Rh(1)-C(24)	36.29(13)
C(1)-Rh(1)-Cl(1)	86.59(8)
C(21)-Rh(1)-Cl(1)	157.60(10)
C(20)-Rh(1)-Cl(1)	163.07(9)
C(25)-Rh(1)-Cl(1)	88.70(9)
C(24)-Rh(1)-Cl(1)	91.54(10)



_____________________________________________________________
Symmetry transformations used to generate equivalent atoms: 
 


Table 4.   Anisotropic displacement parameters (Å2x 103)for 2008src0770.  The anisotropic
displacement factor exponent takes the form: -2p2[ h2a*2U11 + ... + 2 h k a* b* U12 ]
______________________________________________________________________________
	U11	U22	U33	U23	U13	U12
______________________________________________________________________________
C(1)	14(1) 	11(1)	15(1) 	1(1)	1(1) 	-1(1)
C(2)	17(1) 	24(2)	13(1) 	0(1)	0(1) 	3(1)
C(3)	24(2) 	29(2)	22(2) 	-3(1)	1(1) 	3(1)
C(4)	28(2) 	41(2)	25(2) 	-9(2)	6(1) 	10(2)
C(5)	21(2) 	54(3)	20(2) 	1(2)	7(1) 	5(2)
C(6)	24(2) 	39(2)	22(2) 	5(2)	3(1) 	-3(2)
C(7)	21(2) 	27(2)	17(1) 	1(1)	1(1) 	0(1)
C(8)	35(2) 	22(2)	36(2) 	4(2)	8(2) 	2(2)
C(9)	19(2) 	31(2)	17(1) 	-1(1)	-2(1) 	-2(1)
C(10)	16(2) 	22(2)	24(2) 	-5(1)	2(1) 	-4(1)
C(11)	16(2) 	24(2)	24(2) 	0(1)	3(1) 	-1(1)
C(12)	14(1) 	22(2)	21(2) 	-3(1)	1(1) 	4(1)
C(13)	12(1) 	23(2)	14(1) 	2(1)	2(1) 	0(1)
C(14)	13(1) 	21(2)	18(1) 	1(1)	3(1) 	-2(1)
C(15)	26(2) 	21(2)	23(2) 	-2(1)	1(1) 	-1(1)
C(16)	19(2) 	28(2)	17(2) 	-3(1)	4(1) 	-3(1)
C(17)	21(2) 	32(2)	16(1) 	5(1)	5(1) 	1(1)
C(18)	24(2) 	24(2)	22(2) 	7(1)	6(1) 	4(1)
C(19)	18(2) 	21(2)	20(2) 	2(1)	5(1) 	1(1)
C(20)	16(2) 	15(1)	23(2) 	-2(1)	2(1) 	-3(1)
C(21)	16(2) 	21(2)	22(2) 	-7(1)	1(1) 	-3(1)
C(22)	27(2) 	44(2)	21(2) 	-7(2)	-4(1) 	-4(2)
C(23)	22(2) 	48(2)	26(2) 	4(2)	-8(1) 	2(2)
C(24)	14(2) 	26(2)	31(2) 	8(1)	-1(1) 	3(1)
C(25)	15(1) 	17(2)	30(2) 	1(1)	4(1) 	3(1)
C(26)	18(2) 	22(2)	29(2) 	-2(1)	9(1) 	-1(1)
C(27)	21(2) 	21(2)	34(2) 	-1(1)	12(1) 	-4(1)
N(1)	14(1) 	22(1)	14(1) 	-1(1)	2(1) 	2(1)
N(2)	13(1) 	20(1)	15(1) 	0(1)	1(1) 	2(1)
Cl(1)	8(1) 	6(1)	18(1) 	0(1)	1(1) 	-2(1)
Rh(1)	11(1) 	13(1)	15(1) 	0(1)	1(1) 	0(1)




University of Southampton

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C~4~H~8~La~2~O~13~P~2~, H~2~O

tetrakis(Pyridine)-copper(i), hexafluorophosphate

DL-Tartaric Acid + Morpholine monohydrate

4-Methylimidazolium glutarate

2008src0770

Hemitetramethylethylenediamine hemioxalate hydrate

Ethanol-2-ammonium hemisuccinate hemisuccinic acid

Succinic acid di-2-imidazolidinone

N-(4-methoxyphenyl)acetamide

N-(4-methylphenyl)acetamide

Data sources:

20

1,025