The title mononuclear cobalt(III) complex [Co(C14H19N2O2)(C8H7O2)(NCS)] was obtained by the result

The title mononuclear cobalt(III) complex [Co(C14H19N2O2)(C8H7O2)(NCS)] was obtained by the result of 2-acetyl-phenol 2 ammonium thio-cyan-ate and cobalt nitrate in methanol. = 499.46 Monoclinic = 8.145 (2) ? = 15.801 (2) ? = 17.702 (3) ? β = 102.687 (3)° = 2222.6 (7) ?3 = 4 Mo = 298 K 0.32 × 0.30 × 0.28 mm Data collection Bruker SMART CCD diffractometer Absorption correction: multi-scan (> 2σ(= 1.03 4588 reflections 291 variables H-atom variables constrained Δρmax = 0.24 e ??3 Δρmin MK-8245 MK-8245 = ?0.22 e ??3 Data collection: (Bruker 1998 ?); cell refinement: (Bruker 1998 ?); MK-8245 data reduction: (Sheldrick 2008 ?); program(s) used to refine structure: (Sheldrick 2008 ?); molecular graphics: (Sheldrick 2008 ?); software used to prepare material for publication: angles at Co atom are in the range 175.1?(1)-177.5?(1)°; the other angles are close to 90° ranging from 84.4?(1) to 94.2?(1)° (Table 1) indicating a slightly distorted octahedral coordination. The Co-O and Co-N bond lengths (Table 1) are common and are comparable with those observed in other comparable cobalt(III) complexes (Li = 499.46= 8.145 (2) ?Cell parameters from 2215 reflections= 15.801 (2) ?θ = 2.5-24.5°= 17.702 (3) ?μ = 0.90 mm?1β = 102.687 (3)°= 298 K= 2222.6 (7) MK-8245 ?3Block brown= 40.32 × 0.30 × 0.28 mm View it in a separate window Data collection Bruker SMART CCD diffractometer4588 independent reflectionsRadiation source: fine-focus sealed tube2764 reflections with > 2σ(= ?10→9= ?15→1913159 measured reflections= ?21→22 View it in a separate windows Refinement Refinement on = 1.03= 1/[σ2(= (and goodness of MK-8245 fit are based on are based on set to zero for unfavorable F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. Rabbit Polyclonal to AMPK beta1. R-factors based on F2 are statistically about twice as large as those based on F and R– factors based on ALL data will be even larger. View it in a separate windows Fractional atomic coordinates and isotropic or comparative isotropic displacement parameters (?2) xyzUiso*/UeqCo10.10480 (5)0.75033 (2)0.40903 (2)0.04240 (14)N10.2071 (3)0.84863 (14)0.45991 (14)0.0451 (6)N20.2519 (3)0.76544 (13)0.32944 (13)0.0423 (6)N3?0.0691 (3)0.81713 (16)0.34625 (15)0.0553 (7)O10.0119 (2)0.64890 (12)0.35843 (11)0.0511 (5)O20.2783 (2)0.69333 (11)0.47566 (10)0.0445 (5)O3?0.0305 (2)0.73184 (12)0.47967 (12)0.0545 (6)O40.3888 (3)0.69744 (15)0.20174 (14)0.0762 (7)S1?0.30242 (11)0.92290 (6)0.25423 (5)0.0708 (3)C10.1654 (3)0.55174 (17)0.45072 (16)0.0406 (7)C20.1808 (4)0.46685 (18)0.47754 (18)0.0481 (7)H20.10940.42610.45010.058*C30.2958 (4)0.44293 (19)0.54166 (18)0.0542 (8)H30.30120.38700.55850.065*C40.4056 (4)0.5034 (2)0.58189 (17)0.0510 (8)H40.48680.48730.62510.061*C50.3955 (3)0.58572 (18)0.55864 (16)0.0432 (7)H50.47010.62490.58660.052*C60.2756 (3)0.61332 (18)0.49350 (16)0.0399 (7)C70.0426 (3)0.57306 (18)0.38210 (17)0.0429 (7)C8?0.0548 (4)0.50563 (19)0.33162 (17)0.0603 (9)H8A?0.14530.53110.29470.090*H8B?0.09970.46620.36310.090*H8C0.01850.47630.30470.090*C9?0.0742 (4)0.79083 (19)0.52384 (16)0.0465 (7)C10?0.2153 (4)0.7738 (2)0.55482 (18)0.0576 (9)H10?0.27440.72360.54190.069*C11?0.2673 (4)0.8297 (2)0.60370 (19)0.0673 (9)H11?0.36060.81690.62390.081*C12?0.1830 (5)0.9046 (2)0.62323 (19)0.0711 (10)H12?0.22080.94310.65530.085*C13?0.0427 (4)0.9222 (2)0.59514 (17)0.0614 (9)H130.01560.97220.61000.074*C140.0158 (4)0.86696 (18)0.54447 (16)0.0468 (7)C150.1688 (4)0.88750 (17)0.51812 (17)0.0473 (7)C160.2859 (4)0.95472 (19)0.56150 (17)0.0659 (9)H16A0.39960.94220.55840.099*H16B0.27790.95530.61480.099*H16C0.25441.00910.53880.099*C170.3581 (4)0.86927 (19)0.43098 (18)0.0557 (8)H17A0.45180.83440.45660.067*H17B0.38830.92820.44140.067*C180.3200 (4)0.85313 (18)0.34579 (17)0.0535 (8)H18A0.42170.85950.32630.064*H18B0.23810.89400.31960.064*C190.1570 (4)0.75906 (19)0.24703 (16)0.0548 (8)H19A0.07480.80430.23630.066*H19B0.09670.70570.23970.066*C200.2705 (5)0.7645 (2)0.19053 (18)0.0676 (10)H20A0.20310.76220.13810.081*H20B0.32980.81810.19710.081*C210.4903 (4)0.7038 (2)0.2774 (2)0.0716 (10)H21A0.55250.75660.28200.086*H21B0.57120.65780.28570.086*C220.3886 (3)0.70057 (19)0.33915 (17)0.0545.

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