Supplementary data

Organic-Inorganic Hybrids of Imidazole Complexes of Palladium(II), Copper(II), and Zinc(II). Crystals and Liquid Crystals.
Ching Kuan Lee, Mei Jing Ling, Ivan J. B. Lin*.
Department of Chemistry, National Dong Hwa University, Shoufeng, Hualien 974, Taiwan. E-mail: ijblin@mail.ndhu.edu.tw

                 

Table 1 The crystal data of [Cu(C12H25-im)4][NO3]2
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Empirical formula 	C50 H112 Cu N10 O6
Formula weight 	1013.05
Temperature 	173(2) K
Wavelength 	0.71073 Å
Crystal system 	Monoclinic
Space group 	P2(1)/c
Unit cell dimensions	a = 26.171(2) Å	= 90°.
	b = 13.7423(12) Å	= 93.036(2)°.
	c = 9.7609(9) Å	= 90°.
Volume	3505.6(5) Å3
Z	4
Density (calculated)	1.748 Mg/m3
Absorption coefficient	0.700 mm-1
F(000)	1932
Crystal size	0.3 x 0.3 x 0.05 mm3
Theta range for data collection	1.56 to 28.29°.
Index ranges	-34<=h<=33, -10<=k<=18, -12<=l<=13
Reflections collected	21618
Independent reflections	8295 [R(int) = 0.1032]
Completeness to theta = 28.29°	95.4 % 
Refinement method	Full-matrix least-squares on F2
Data / restraints / parameters	8295 / 12 / 349
Goodness-of-fit on F2	0.805
Final R indices [I>2sigma(I)]	R1 = 0.0651, wR2 = 0.1472
R indices (all data)	R1 = 0.2019, wR2 = 0.1992
Largest diff. peak and hole	0.366 and -0.184 e.Å-3

Supplementary NMR and EA data
[Pd(C10H21-im)2Cl2]   1H-NMR (ppm, CDCl3):  0.88(t, 3J = 7 Hz, -CH3, 3H), 1.18-1.33(m, -CH2, 30H), 1.77(m, -CH2, 2H), 3.89 (t, 3J = 7 Hz, -NCH2, 2H), 6.78(s, CH, 1H), 7.40(s, -CH, 1H), 7.99(s, -CH, 1H). Anal. Calcd. for PdC26H48N4Cl2: C 52.68; H 8.17; N 9.46. Found: C 52.42; H 8.16; N 9.39.  [Pd(C18H37-im)2Cl2]   1H-NMR (ppm, CDCl3):  0.87(t, 3J = 7 Hz, -CH3, 3H), 1.18-1.33(m, -CH2, 30H), 1.75(m, -CH2, 2H), 3.88 (t, 3J = 7 Hz, -NCH2, 2H), 6.78(s, CH, 1H), 7.40(s, -CH, 1H), 7.99(s, -CH, 1H). Anal. Calcd. for PdC42H80N4Cl2: C 61.73; H 9.87; N 6.86. Found: C 61.63; H 9.89; N 6.80.
[Cu(C10H21-im)4][NO3]2.  Anal. Calcd. for CuC52H84N10O6: C 61.18; H 9.48; N 13.72; Found C 61.13; H 9.49; N 13.69.  [Cu(C14H29-im)4][NO3]2.  Anal. Calcd. for CuC68H128N10O6: C 65.68; H 10.36; N 11.25; Found C 65.66; H 10.43; N 11.24.  [Cu(C16H33-im)4][NO3]2.  Anal. Calcd. for CuC76H144N10O6: C 67.24; H 10.69; N 10.32; Found C 66.79; H 10.68; N 9.77.  [Cu(C18H37-im)4][NO3]2.  Anal. Calcd. for CuC84H160N10O6: C 68.66; H 10.98; N 9.50; Found C 68.80; H 10.78; N 9.50.  
[Zn(C8H17-im)4][NO3]2·H2O.   liquid.  1H-NMR (ppm, CDCl3):  0.87(t, 3J = 7 Hz, -CH3, 3H), 1.18-1.33(m, -CH2, 10H), 1.80(m, -CH2, 2H), 4.03 (t, 3J = 7 Hz, -NCH2, 2H), 6.99(s, CH, 1H), 7.25(s, -CH, 1H), 8.26(s, -CH, 1H). Anal. Calcd for ZnC44H82N10O7: C 56.91; H 8.90; N 15.08. Found: C 56.42; H 8.82; N 14.94. [Zn(C10H21-im)4][NO3]2·H2O.   liquid.  1H-NMR (ppm, CDCl3):  0.87(t, 3J = 7 Hz, -CH3, 3H), 1.18-1.33(m, -CH2, 14H), 1.80(m, -CH2, 2H), 4.03 (t, 3J = 7 Hz, -NCH2, 2H), 6.99(s, CH, 1H), 7.25(s, -CH, 1H), 8.26(s, -CH, 1H). Anal. Calcd. for ZnC52H98N10O7: C 60.01; H 9.49; N 13.46. Found: C 59.97; H 9.58; N 13.57.  [Zn (C14H29-im)4][NO3]2·H2O.   solid.  1H-NMR (ppm, CDCl3):  0.87(t, 3J = 7 Hz, -CH3, 3H), 1.18-1.33(m, -CH2, 22H), 1.80(m, -CH2, 2H), 4.03 (t, 3J = 7 Hz, -NCH2, 2H), 6.99(s, CH, 1H), 7.25(s, -CH, 1H), 8.26(s, -CH, 1H). Anal. Calcd. for ZnC68H130N10O7: C 64.55; H 10.36; N 11.07. Found: C 64.29; H 10.16; N 11.20.  [Zn(C16H33-im)4][NO3]2·H2O.  solid.  1H-NMR (ppm, CDCl3):  0.87(t, 3J = 7 Hz, -CH3, 3H), 1.18-1.33(m, -CH2, 26H), 1.79(m, -CH2, 2H), 4.02 (t, 3J = 7 Hz, -NCH2, 2H), 6.98(s, CH, 1H), 7.20(s, -CH, 1H), 8.24(s, -CH, 1H). Anal. Calcd. for ZnC76H146N10O7: C 66.27; H 10.68; N 10.17. Found: C 66.03; H 10.53; N 10.19.  [Zn(C18H37-im)4][NO3]2·2H2O.   solid.  1H-NMR (ppm, CDCl3):  0.87(t, 3J = 7 Hz, -CH3, 3H), 1.18-1.33(m, -CH2, 30H), 1.80(m, -CH2, 2H), 4.03 (t, 3J = 7 Hz, -NCH2, 2H), 6.99(s, CH, 1H), 7.25(s, -CH, 1H), 8.26(s, -CH, 1H). Anal. Calcd. for ZnC84H164N10O8: C 66.92; H 10.96; N 9.29 Found: C 66.71; H 10.86; N 9.43.