In the title compound, [Cd(NO3)2(C8H7N3)2(H2O)2], the CdII cation is situated on

In the title compound, [Cd(NO3)2(C8H7N3)2(H2O)2], the CdII cation is situated on an inversion center and is coordinated by the O atoms of two nitrate anions, by the N atoms of two 4-(imidazol-2-yl)pyridine ligands and by two water O atoms in a slightly distorted N2O4 octa-hedral geometry. 0.73 e ??3 min = ?0.47 e ??3 Data collection: (Bruker, 2004 ?); cell refinement: (Bruker, 2004 ?); data reduction: (Sheldrick, 2008 ?); program(s) used to refine structure: (Sheldrick, 2008 ?); molecular graphics: (Sheldrick, 2008 ?); software used to prepare material for publication: the reaction of 4-(1= 562.78= 7.2508 (7) ? = 2.4C28.3= 12.1372 (12) ? = 1.09 mm?1= 12.3509 (12) ?= 298 K = 102.278 (2)Block, colorless= 1062.07 (18) ?30.16 0.12 0.10 mm= 2 View buy MSX-122 it in a separate window Data collection Bruker APEXII CCD area-detector diffractometer2462 independent reflectionsRadiation source: fine-focus sealed tube2272 reflections with > 2(= ?79= ?15156543 measured reflections= ?1416 View it in a separate window Refinement Refinement on = 1.10= 1/[2(= (and goodness of fit are based on are based on set to zero for unfavorable F2. The threshold expression of F2 > (F2) is used only for calculating R-factors(gt) etc. and is not relevant to the buy MSX-122 choice of reflections for refinement. R-factors buy MSX-122 based on F2 are statistically about twice as large as those based on F, and R– factors based on ALL data will be Rabbit Polyclonal to TACC1 even larger. View it in a separate windows Fractional atomic coordinates and isotropic or comparative isotropic displacement parameters (?2) xyzUiso*/UeqCd11.00000.50000.50000.03811 (11)C10.8396 (5)0.6142 (2)0.2671 (2)0.0466 (7)H10.84650.67540.31310.056*C20.7823 (5)0.6301 (2)0.1550 (2)0.0456 (7)H20.74980.70020.12690.055*C30.7732 (4)0.5408 (2)0.0842 (2)0.0341 (5)C40.8205 (5)0.4390 (2)0.1325 (2)0.0499 (8)H40.81460.37640.08850.060*C50.8761 (5)0.4304 (3)0.2458 (2)0.0497 (7)H50.90860.36120.27620.060*C60.7176 (4)0.5554 (2)?0.0359 (2)0.0337 (5)C70.6323 (5)0.6241 (3)?0.1984 (2)0.0502 (7)H70.59500.6748?0.25520.060*C80.6534 (5)0.5154 (3)?0.2132 (3)0.0506 (8)H80.63500.4779?0.28030.061*N10.8860 (4)0.51635 (18)0.3142 (2)0.0396 (5)N20.6733 (4)0.6497 (2)?0.08794 (19)0.0426 (5)N30.7075 (4)0.4715 (2)?0.1096 (2)0.0427 (6)H30.73090.4032?0.09390.051*N40.7084 (3)0.6785 (2)0.5340 (2)0.0411 (5)O10.8766 (3)0.6853 (3)0.5384 (2)0.0747 (8)O20.6297 (5)0.5914 (2)0.5037 (3)0.0965 (11)O30.6156 (3)0.75586 (18)0.5590 (2)0.0562 (6)O41.2220 (3)0.63059 (19)0.4800 (2)0.0573 (6)H4B1.200 (5)0.6945 (15)0.461 (4)0.086*H4A1.334 (2)0.617 (3)0.490 (4)0.086* View it buy MSX-122 in a separate windows Atomic displacement parameters (?2) U11U22U33U12U13U23Cd10.05052 (19)0.03477 (16)0.02528 (16)?0.00965 (11)?0.00034 (11)0.00115 (10)C10.071 (2)0.0372 (14)0.0297 (13)?0.0023 (14)0.0073 (13)?0.0033 (11)C20.069 (2)0.0356 (14)0.0303 (14)0.0046 (14)0.0079 (13)0.0017 (11)C30.0388 (13)0.0346 (12)0.0279 (12)?0.0030 (11)0.0050 (10)0.0008 (10)C40.081 (2)0.0318 (14)0.0306 (14)?0.0012 (14)?0.0011 (14)?0.0041 (11)C50.074 (2)0.0355 (14)0.0333 (15)?0.0032 (14)?0.0040 (13)0.0036 (12)C60.0389 (13)0.0332 (13)0.0285 (12)0.0001 (10)0.0059 (10)?0.0012 (10)C70.065 (2)0.0547 (18)0.0284 (14)0.0112 (15)0.0049 (13)0.0079 (12)C80.069 (2)0.0556 (19)0.0252 (14)0.0020 (15)0.0045 (13)?0.0020 (12)N10.0523 (14)0.0368 (12)0.0267 (12)?0.0080 (10)0.0014 (10)0.0007 (9)N20.0578 (15)0.0393 (12)0.0303 (11)0.0077 (11)0.0083 (10)0.0027 (9)N30.0615 (16)0.0356 (11)0.0293 (12)0.0016 (11)0.0055 (11)?0.0029 (9)N40.0460 (13)0.0387 (13)0.0408 (13)0.0056 (10)0.0142 (10)0.0112 (10)O10.0446 (13)0.111 (2)0.0681 (17)0.0082 (14)0.0112 (12)0.0077 (16)O20.114 (3)0.0367 (14)0.151 (3)?0.0131 (15)0.055 (2)?0.0218 (17)O30.0654 (14)0.0389 (11)0.0700 (16)0.0107 (11)0.0271 (12)0.0021 (10)O40.0418 (11)0.0386 (12)0.0886 (18)?0.0045 (9)0.0075 (12)0.0101 (12) View it in a separate window Geometric parameters (?, o) Cd1N12.276 (2)C5N11.335 (4)Cd1N1i2.276 (2)C5H50.9300Cd1O42.310 (2)C6N21.319 (3)Cd1O4i2.310 (2)C6N31.357 (3)Cd1O12.503 (3)C7C81.345 (4)Cd1O1i2.503 (3)C7N21.368 (4)C1N11.333 (4)C7H70.9300C1C21.371 (4)C8N31.364 (4)C1H10.9300C8H80.9300C2C31.386 (4)N3H30.8600C2H20.9300N4O11.211 (3)C3C41.384 (4)N4O21.222 (4)C3C61.463 (3)N4O31.232 (3)C4C51.374 (4)O4H4B0.816 (10)C4H40.9300O4H4A0.814 (10)N1Cd1N1i180.00 (4)N1C5C4123.4 (3)N1Cd1O486.81 (9)N1C5H5118.3N1iCd1O493.19 (9)C4C5H5118.3N1Cd1O4i93.19 (9)N2C6N3110.6 (2)N1iCd1O4i86.81 (9)N2C6C3125.8 (2)O4Cd1O4i180.0N3C6C3123.6 (2)N1Cd1O192.58 (9)C8C7N2110.6 (3)N1iCd1O187.42 (9)C8C7H7124.7O4Cd1O171.89 (9)N2C7H7124.7O4iCd1O1108.11 (9)C7C8N3105.9 (3)N1Cd1O1i87.42 (9)C7C8H8127.1N1iCd1O1i92.58 (9)N3C8H8127.1O4Cd1O1i108.11 (9)C1N1C5116.4 (3)O4iCd1O1i71.89 (9)C1N1Cd1121.42 (18)O1Cd1O1i180.00 (7)C5N1Cd1121.97 (19)N1C1C2124.1 (3)C6N2C7105.5 (2)N1C1H1118.0C6N3C8107.4 (3)C2C1H1118.0C6N3H3126.3C1C2C3119.4 (3)C8N3H3126.3C1C2H2120.3O1N4O2118.2 (3)C3C2H2120.3O1N4O3122.4 (3)C4C3C2116.9 (2)O2N4O3119.4 (3)C4C3C6122.3 (3)N4O1Cd1109.1 (2)C2C3C6120.8 (2)Cd1O4H4B126 (3)C5C4C3119.9 (3)Cd1O4H4A123 (3)C5C4H4120.0H4BO4H4A111 (2)C3C4H4120.0N1C1C2C3?0.9 (5)O1iCd1N1C1?161.4 (3)C1C2C3C41.1 (5)N1iCd1N1C5?114 (15)C1C2C3C6?178.3 (3)O4Cd1N1C5121.5 (3)C2C3C4C5?1.0 (5)O4iCd1N1C5?58.5 (3)C6C3C4C5178.4 (3)O1Cd1N1C5?166.8 (3)C3C4C5N10.7 (6)O1iCd1N1C513.2 (3)C4C3C6N2?179.0 (3)N3C6N2C70.5 (3)C2C3C6N20.4 (4)C3C6N2C7179.7 (3)C4C3C6N30.1 (4)C8C7N2C6?0.6 (4)C2C3C6N3179.4 (3)N2C6N3C8?0.2 (4)N2C7C8N30.5 (4)C3C6N3C8?179.4 (3)C2C1N1C50.6 (5)C7C8N3C6?0.2 (4)C2C1N1Cd1175.5 (3)O2N4O1Cd1?6.3 (4)C4C5N1C1?0.5 (5)O3N4O1Cd1173.7 (2)C4C5N1Cd1?175.3 (3)N1Cd1O1N477.8 (2)N1iCd1N1C172 (15)N1iCd1O1N4?102.2 (2)O4Cd1N1C1?53.1 (3)O4Cd1O1N4163.6 (2)O4iCd1N1C1126.9 (3)O4iCd1O1N4?16.4 (2)O1Cd1N1C118.6 (3)O1iCd1O1N429 (12) View it in a separate windows Symmetry code: (i) ?x+2, ?y+1, ?z+1. Hydrogen-bond geometry (?, o) DHADHHADADHAN3H3O3ii0.862.102.923 (3)160O4H4BN2iii0.82 (1)1.98 (1)2.796 (3)174 (4)O4H4AO2iv0.81 (1)2.14 (1)2.946 (4)174 (4)O4H4AO3iv0.81 (1)2.65 (3)3.197 (3)126 (3) View it in a separate window Symmetry codes: (ii) ?x+3/2, y?1/2, ?z+1/2; (iii) x+1/2, ?y+3/2, z+1/2; (iv) x+1, y, z. Footnotes Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: IM2415)..