metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

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ISSN: 2056-9890

(Naphthalene-2,3-diolato-κ2O,O′)[tris­­(pyridin-2-ylmeth­yl)amine-κ4N]cobalt(III) tetra­phenyl­borate acetone monosolvate hemihydrate

aKey Laboratory of Optoelectronic Chemical Materials and Devices of the Ministry of Education, Jianghan University, Wuhan 430056, People's Republic of China, and bSchool of Chemical and Environmental Engineering, Jianghan University, Wuhan 430056, People's Republic of China
*Correspondence e-mail: yufan0714@163.com

(Received 20 April 2012; accepted 9 August 2012; online 8 September 2012)

In the title salt, [Co(C10H6O2)(C18H18N4)](C24H20B)·C3H6O·0.5H2O, the CoIII ion in the complex cation is six-coordinated in a rigid octa­hedral N4O2 geometry. The asymmetric unit contains one complete [Co(C10H6O2)(C18H18N4)]+ unit, one tetraphenylborate counter-anion and one acetone and one water mol­ecule that is located on an inversion centre. All the features of the CoIII ion are fully consistent with the formulation of the cation as a Co3+–catecholate complex. Variable-temperature magnetic measurements in the region 2–380 K show a obvious diamagnetism over the observed temperature range.

Related literature

For related structures, see: Tinoco et al. (2008[Tinoco, A. D., Eames, E. V., Incarvito, C. D. & Valentine, A. M. (2008). Inorg. Chem. 47, 8380-8390.]); Li et al. (2011[Li, B., Chen, L.-Q., Wei, R.-J., Tao, J., Huang, R.-B., Zheng, L.-S. & Zheng, Zh. (2011). Inorg. Chem. 50, 424-426.]); Guo et al. (2011[Guo, Y.-H., Zhang, Y.-M., Li, A.-H. & Yu, F. (2011). Acta Cryst. E67, m966.]); Tao et al. (2006[Tao, J., Maruyama, H. & Sato, O. (2006). J. Am. Chem. Soc. 128, 1790-1791.]).

[Scheme 1]

Experimental

Crystal data
  • [Co(C10H6O2)(C18H18N4)](C24H20B)·C3H6O·0.5H2O

  • Mr = 893.74

  • Monoclinic, P 21 /n

  • a = 17.2841 (2) Å

  • b = 12.2151 (2) Å

  • c = 21.7618 (3) Å

  • β = 94.449 (1)°

  • V = 4580.66 (11) Å3

  • Z = 4

  • Mo Kα radiation

  • μ = 0.43 mm−1

  • T = 293 K

  • 0.3 × 0.2 × 0.2 mm

Data collection
  • Oxford Gemini S Ultra diffractometer

  • Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2006[Oxford Diffraction. (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]) Tmin = 0.903, Tmax = 0.918

  • 38795 measured reflections

  • 8732 independent reflections

  • 6220 reflections with I > 2σ(I)

  • Rint = 0.036

Refinement
  • R[F2 > 2σ(F2)] = 0.044

  • wR(F2) = 0.109

  • S = 1.07

  • 8732 reflections

  • 577 parameters

  • H-atom parameters constrained

  • Δρmax = 1.28 e Å−3

  • Δρmin = −0.68 e Å−3

Data collection: CrysAlis CCD (Oxford Diffraction, 2006[Oxford Diffraction. (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]); cell refinement: CrysAlis RED (Oxford Diffraction, 2006[Oxford Diffraction. (2006). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]); data reduction: CrysAlis RED; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: SHELXTL (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); software used to prepare material for publication: publCIF (Westrip, 2010)[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.].

Supporting information


Comment top

Coordination complexes that catecholates (Cat) coordinate directly to cobalt or iron ions in high oxidation states, might exhibit interesting properties (Li et al., 2010; Tao et al.,2006). Up to now, great effort have been devoted to search for new types of thus catecholates to construct more functional materials. Naphthalene-2,3-diol, acting as one kind of catecholates, possesses the bi-dentate chelate mode and much stronger π-conjugate systems. Complexes formed by the connection of transitional metals and naphthalene-2,3-diol have been synthesized and crystallographically characterized (Tinoco et al., 2008), but rare cobalt ones documented (Guo et al., 2011).

In this study, a new mononuclear Co compound with the tripodal ligand tris(2-pyridylmethyl)amine (tpa), naphthalene-2,3-diolate (ND) and counteranions, [Co(tpa)(ND)]BPh4 (1) has been prepared and structurally characterized.

Related literature top

For related structures, see: Tinoco et al. (2008); Li et al. (2011); Guo et al. (2011); Tao et al. (2006).

Experimental top

To a well stirred methanol solution (20 ml) containing tpa (2.02 mmol) and CoCl2.6H2O(2.0 mmol) was added a methanol solution (10 ml) containing ND (0.5 mmol) and triethylamine (140 µL) under inert atmosphere in methanol (15 ml). The resulting mixture was gently stirred at room temperature for 2 h and then NaBPh4 (0.5 mmol) was added for 1. The precipitation was dissolved in the mixture of acetone and water (5 ml/ 1 mL), and green crystals of compound 1 were obtained by slow evaporation of the filtrate.

Refinement top

All H atoms were placed geometrically with C—H = 0.93 (aromatic) or 0.96 Å (CH2), and refined using a riding atom model with their isotropic displacement factors, Uiso fixed at 1.2 time the Ueq of the parent C. The oxygen atom and hydrogen atoms on water molecule had been modeled over two sites with the sum of their respective occupancies equal to one.

Structure description top

Coordination complexes that catecholates (Cat) coordinate directly to cobalt or iron ions in high oxidation states, might exhibit interesting properties (Li et al., 2010; Tao et al.,2006). Up to now, great effort have been devoted to search for new types of thus catecholates to construct more functional materials. Naphthalene-2,3-diol, acting as one kind of catecholates, possesses the bi-dentate chelate mode and much stronger π-conjugate systems. Complexes formed by the connection of transitional metals and naphthalene-2,3-diol have been synthesized and crystallographically characterized (Tinoco et al., 2008), but rare cobalt ones documented (Guo et al., 2011).

In this study, a new mononuclear Co compound with the tripodal ligand tris(2-pyridylmethyl)amine (tpa), naphthalene-2,3-diolate (ND) and counteranions, [Co(tpa)(ND)]BPh4 (1) has been prepared and structurally characterized.

For related structures, see: Tinoco et al. (2008); Li et al. (2011); Guo et al. (2011); Tao et al. (2006).

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2006); cell refinement: CrysAlis RED (Oxford Diffraction, 2006); data reduction: CrysAlis RED (Oxford Diffraction, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top
[Figure 1] Fig. 1. the asymmetric unit of the title compound 1 showing the atomic numbering and 30% probability displacement ellipsoids.
(Naphthalene-2,3-diolato-κ2O,O')[tris(pyridin-2- ylmethyl)amine-κ4N]cobalt(III) tetraphenylborate acetone monosolvate hemihydrate top
Crystal data top
[Co(C10H6O2)(C18H18N4)](C24H20B)·C3H6O·0.5H2OF(000) = 1876
Mr = 893.74Dx = 1.296 Mg m3
Dm = 1.296 Mg m3
Dm measured by not measured
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 8994 reflections
a = 17.2841 (2) Åθ = 0.9–0.9°
b = 12.2151 (2) ŵ = 0.43 mm1
c = 21.7618 (3) ÅT = 293 K
β = 94.449 (1)°Block, green
V = 4580.66 (11) Å30.3 × 0.2 × 0.2 mm
Z = 4
Data collection top
Oxford Gemini S Ultra
diffractometer
8732 independent reflections
Radiation source: fine-focus sealed tube6220 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.036
Detector resolution: 0 pixels mm-1θmax = 26.0°, θmin = 2.2°
ω scansh = 2121
Absorption correction: multi-scan
(CrysAlis RED; Oxford Diffraction, 2006)
k = 1514
Tmin = 0.903, Tmax = 0.918l = 2626
38795 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.109H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0589P)2]
where P = (Fo2 + 2Fc2)/3
8732 reflections(Δ/σ)max = 0.005
577 parametersΔρmax = 1.28 e Å3
0 restraintsΔρmin = 0.68 e Å3
Crystal data top
[Co(C10H6O2)(C18H18N4)](C24H20B)·C3H6O·0.5H2OV = 4580.66 (11) Å3
Mr = 893.74Z = 4
Monoclinic, P21/nMo Kα radiation
a = 17.2841 (2) ŵ = 0.43 mm1
b = 12.2151 (2) ÅT = 293 K
c = 21.7618 (3) Å0.3 × 0.2 × 0.2 mm
β = 94.449 (1)°
Data collection top
Oxford Gemini S Ultra
diffractometer
8732 independent reflections
Absorption correction: multi-scan
(CrysAlis RED; Oxford Diffraction, 2006)
6220 reflections with I > 2σ(I)
Tmin = 0.903, Tmax = 0.918Rint = 0.036
38795 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0440 restraints
wR(F2) = 0.109H-atom parameters constrained
S = 1.07Δρmax = 1.28 e Å3
8732 reflectionsΔρmin = 0.68 e Å3
577 parameters
Special details top

Experimental. Absorption correction: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) (compiled Apr 27 2007,17:53:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative 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. 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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.648826 (16)0.59663 (2)0.735881 (13)0.01947 (9)
O10.66689 (8)0.48998 (12)0.67667 (7)0.0236 (3)
N10.67108 (10)0.50507 (14)0.80782 (8)0.0227 (4)
O20.75525 (8)0.63165 (11)0.73936 (7)0.0218 (3)
N30.53932 (10)0.56765 (15)0.73363 (9)0.0245 (4)
C70.61603 (13)0.6924 (2)0.61364 (11)0.0287 (5)
H7A0.61660.62160.59790.034*
C190.73890 (12)0.50345 (16)0.65856 (10)0.0200 (5)
C10.67312 (13)0.39651 (17)0.81117 (11)0.0261 (5)
H1A0.66180.35580.77550.031*
N40.63097 (11)0.71061 (14)0.79551 (8)0.0226 (4)
N20.62918 (10)0.70789 (15)0.67432 (8)0.0239 (4)
C160.42041 (14)0.6255 (2)0.77033 (12)0.0370 (6)
H16A0.39360.67230.79480.044*
C280.78855 (12)0.57473 (16)0.69630 (10)0.0189 (5)
C170.50007 (13)0.63329 (19)0.76994 (11)0.0276 (5)
C230.95617 (16)0.4019 (2)0.54312 (12)0.0396 (6)
H23A0.97590.36300.51110.047*
C120.65057 (14)0.81610 (17)0.76547 (11)0.0269 (5)
H12A0.62290.87590.78320.032*
H12B0.70580.83030.77250.032*
C220.87775 (15)0.40262 (19)0.54895 (11)0.0317 (5)
H22A0.84490.36480.52050.038*
C100.61316 (15)0.9002 (2)0.66006 (12)0.0350 (6)
H10A0.61180.97040.67650.042*
C270.86648 (13)0.58154 (16)0.68703 (10)0.0227 (5)
H27A0.89910.62510.71270.027*
C110.62848 (13)0.80919 (18)0.69805 (11)0.0250 (5)
C260.89676 (13)0.52201 (17)0.63821 (11)0.0239 (5)
C30.70738 (15)0.40151 (19)0.91895 (12)0.0350 (6)
H3A0.71960.36650.95640.042*
C200.76620 (13)0.45262 (17)0.60877 (10)0.0228 (5)
H20A0.73230.41290.58200.027*
C250.97789 (14)0.51886 (19)0.63125 (12)0.0315 (6)
H25A1.01180.55770.65850.038*
C80.60172 (15)0.7789 (2)0.57385 (12)0.0367 (6)
H8A0.59330.76710.53160.044*
C210.84594 (13)0.45986 (17)0.59752 (10)0.0240 (5)
C20.69153 (14)0.34246 (19)0.86593 (12)0.0321 (6)
H2A0.69320.26640.86690.039*
C130.50105 (14)0.4926 (2)0.69808 (12)0.0333 (6)
H13A0.52870.44830.67270.040*
C50.68636 (13)0.56417 (18)0.85977 (11)0.0253 (5)
C470.28443 (14)0.1578 (2)0.60310 (11)0.0300 (5)
C290.32966 (13)0.0782 (2)0.71392 (11)0.0338 (6)
C420.46483 (14)0.10923 (19)0.57230 (11)0.0300 (5)
H42A0.43440.07260.54180.036*
C410.43586 (13)0.12134 (18)0.63083 (11)0.0267 (5)
C520.30367 (15)0.2526 (2)0.57075 (12)0.0334 (6)
H52A0.35570.27190.57090.040*
B10.34765 (16)0.0776 (2)0.64037 (13)0.0305 (6)
C350.34366 (14)0.0491 (2)0.61303 (11)0.0299 (5)
C480.20348 (14)0.1387 (2)0.60178 (12)0.0363 (6)
H48A0.18620.07890.62330.044*
C450.55778 (16)0.2131 (2)0.66083 (14)0.0432 (7)
H45A0.58940.24780.69150.052*
C180.54781 (14)0.7077 (2)0.81126 (12)0.0329 (6)
H18A0.54580.68350.85360.040*
H18B0.52630.78100.80800.040*
C40.70468 (16)0.51565 (19)0.91537 (11)0.0339 (6)
H4A0.71530.55800.95050.041*
C460.48541 (14)0.1741 (2)0.67457 (12)0.0347 (6)
H46A0.46980.18370.71420.042*
C60.68487 (15)0.68640 (18)0.85007 (11)0.0282 (5)
H6A0.66750.72280.88620.034*
H6B0.73650.71270.84340.034*
C430.53624 (14)0.1490 (2)0.55810 (12)0.0351 (6)
H43A0.55230.14060.51860.042*
C340.33037 (15)0.0146 (3)0.75150 (12)0.0410 (7)
H34A0.34030.08240.73430.049*
C400.28804 (16)0.0890 (2)0.56920 (12)0.0369 (6)
H40A0.24890.04200.55370.044*
C360.40001 (15)0.1261 (2)0.63301 (13)0.0377 (6)
H36A0.43950.10400.66180.045*
C510.24940 (16)0.3187 (2)0.53875 (12)0.0392 (6)
H51A0.26560.37970.51760.047*
C90.60013 (16)0.8831 (2)0.59778 (12)0.0403 (7)
H9A0.59020.94240.57150.048*
C440.58353 (15)0.2015 (2)0.60310 (13)0.0410 (7)
H44A0.63180.22840.59440.049*
C490.14908 (15)0.2043 (2)0.57029 (12)0.0431 (7)
H49A0.09660.18760.57080.052*
C241.00654 (15)0.4589 (2)0.58467 (13)0.0387 (6)
H24A1.05970.45650.58090.046*
C380.34353 (18)0.2691 (2)0.56939 (14)0.0456 (7)
H38A0.34290.34120.55560.055*
C370.40033 (17)0.2323 (2)0.61265 (14)0.0454 (7)
H37A0.43910.27990.62810.054*
C140.42237 (15)0.4794 (2)0.69812 (14)0.0449 (7)
H14A0.39710.42520.67420.054*
C320.30146 (16)0.0871 (3)0.84074 (13)0.0590 (9)
H32A0.29320.08980.88240.071*
C500.17167 (17)0.2944 (2)0.53808 (13)0.0440 (7)
H50A0.13500.33800.51630.053*
C150.38099 (15)0.5479 (2)0.73427 (14)0.0456 (7)
H15A0.32740.54150.73420.055*
C330.31679 (16)0.0098 (3)0.81356 (14)0.0533 (8)
H33A0.31820.07380.83680.064*
C390.28806 (19)0.1956 (2)0.54744 (14)0.0492 (7)
H39A0.24990.21760.51750.059*
C310.29827 (18)0.1819 (3)0.80555 (15)0.0575 (9)
H31A0.28700.24870.82330.069*
C300.31220 (16)0.1764 (3)0.74293 (12)0.0443 (7)
H30A0.30970.24060.71980.053*
O30.50570 (14)0.50146 (19)0.89485 (11)0.0679 (7)
C540.47702 (16)0.4131 (3)0.90009 (15)0.0487 (8)
C530.4346 (4)0.3874 (5)0.9557 (3)0.1506 (16)
H53A0.43680.44950.98280.226*
H53B0.45840.32550.97680.226*
H53C0.38140.37080.94320.226*
C550.4813 (3)0.3297 (4)0.8537 (2)0.1009 (16)
H55A0.51010.35690.82100.151*
H55D0.42980.31040.83760.151*
H55B0.50680.26620.87170.151*
O1W0.50000.50000.50000.1506 (16)
H1WA0.51580.43500.49480.226*0.50
H1WB0.45500.49830.51310.226*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.01869 (15)0.01865 (16)0.02129 (16)0.00085 (12)0.00289 (11)0.00366 (13)
O10.0196 (8)0.0247 (8)0.0267 (8)0.0032 (6)0.0036 (6)0.0073 (7)
N10.0212 (9)0.0209 (10)0.0265 (10)0.0003 (8)0.0046 (8)0.0038 (8)
O20.0192 (8)0.0218 (7)0.0246 (8)0.0008 (6)0.0030 (6)0.0042 (6)
N30.0223 (10)0.0262 (10)0.0254 (10)0.0012 (8)0.0033 (8)0.0012 (8)
C70.0247 (12)0.0365 (13)0.0244 (12)0.0074 (10)0.0013 (10)0.0033 (11)
C190.0208 (11)0.0181 (11)0.0211 (11)0.0034 (9)0.0013 (9)0.0028 (9)
C10.0247 (12)0.0204 (11)0.0338 (13)0.0025 (10)0.0057 (10)0.0055 (10)
N40.0268 (10)0.0179 (9)0.0240 (10)0.0003 (8)0.0071 (8)0.0023 (8)
N20.0188 (9)0.0263 (10)0.0268 (11)0.0035 (8)0.0035 (8)0.0020 (8)
C160.0266 (13)0.0471 (15)0.0386 (15)0.0047 (12)0.0115 (11)0.0002 (12)
C280.0233 (11)0.0153 (10)0.0185 (11)0.0016 (8)0.0036 (9)0.0031 (8)
C170.0270 (12)0.0298 (12)0.0268 (13)0.0046 (10)0.0071 (10)0.0037 (10)
C230.0462 (16)0.0377 (14)0.0381 (15)0.0024 (13)0.0239 (13)0.0029 (12)
C120.0328 (13)0.0182 (11)0.0304 (13)0.0000 (10)0.0070 (10)0.0003 (10)
C220.0404 (14)0.0264 (12)0.0299 (13)0.0033 (11)0.0119 (11)0.0010 (11)
C100.0384 (14)0.0274 (13)0.0398 (15)0.0108 (11)0.0076 (12)0.0034 (12)
C270.0232 (11)0.0176 (11)0.0274 (12)0.0002 (9)0.0013 (9)0.0008 (9)
C110.0207 (11)0.0249 (12)0.0301 (13)0.0020 (9)0.0063 (10)0.0011 (10)
C260.0263 (12)0.0190 (11)0.0269 (12)0.0010 (9)0.0061 (10)0.0047 (9)
C30.0422 (15)0.0291 (13)0.0340 (14)0.0004 (11)0.0057 (11)0.0059 (12)
C200.0275 (12)0.0204 (11)0.0201 (12)0.0004 (9)0.0004 (9)0.0015 (9)
C250.0254 (12)0.0287 (12)0.0415 (15)0.0002 (10)0.0086 (11)0.0014 (11)
C80.0363 (14)0.0457 (16)0.0279 (14)0.0098 (12)0.0021 (11)0.0016 (12)
C210.0308 (12)0.0160 (11)0.0257 (12)0.0025 (9)0.0061 (10)0.0069 (9)
C20.0365 (14)0.0203 (12)0.0401 (15)0.0006 (10)0.0062 (12)0.0039 (11)
C130.0268 (13)0.0359 (13)0.0368 (15)0.0023 (11)0.0002 (11)0.0088 (12)
C50.0291 (12)0.0224 (12)0.0247 (12)0.0013 (9)0.0034 (10)0.0036 (9)
C470.0278 (13)0.0384 (14)0.0240 (12)0.0005 (11)0.0041 (10)0.0100 (11)
C290.0211 (12)0.0571 (17)0.0230 (12)0.0055 (11)0.0013 (10)0.0005 (12)
C420.0282 (12)0.0343 (13)0.0272 (13)0.0001 (11)0.0012 (10)0.0019 (11)
C410.0252 (12)0.0273 (12)0.0272 (12)0.0007 (10)0.0007 (10)0.0020 (10)
C520.0327 (13)0.0328 (13)0.0353 (14)0.0030 (11)0.0061 (11)0.0051 (11)
B10.0276 (14)0.0423 (17)0.0217 (13)0.0022 (12)0.0031 (11)0.0009 (12)
C350.0276 (13)0.0392 (14)0.0234 (12)0.0047 (11)0.0060 (10)0.0044 (11)
C480.0297 (14)0.0489 (15)0.0310 (14)0.0002 (12)0.0064 (11)0.0071 (12)
C450.0347 (15)0.0455 (16)0.0471 (17)0.0138 (12)0.0116 (13)0.0021 (13)
C180.0323 (13)0.0306 (13)0.0380 (14)0.0016 (11)0.0158 (11)0.0084 (11)
C40.0490 (16)0.0283 (13)0.0247 (13)0.0007 (11)0.0042 (11)0.0025 (10)
C460.0343 (14)0.0412 (14)0.0283 (14)0.0000 (12)0.0007 (11)0.0010 (11)
C60.0414 (14)0.0215 (12)0.0213 (12)0.0014 (10)0.0002 (10)0.0054 (10)
C430.0316 (14)0.0399 (14)0.0343 (14)0.0031 (12)0.0064 (11)0.0075 (12)
C340.0280 (13)0.0637 (18)0.0309 (15)0.0062 (13)0.0003 (11)0.0094 (13)
C400.0428 (15)0.0328 (14)0.0338 (14)0.0040 (12)0.0053 (12)0.0034 (12)
C360.0284 (13)0.0431 (15)0.0418 (15)0.0000 (11)0.0045 (12)0.0028 (12)
C510.0431 (16)0.0355 (14)0.0398 (16)0.0106 (12)0.0077 (12)0.0046 (12)
C90.0436 (16)0.0415 (16)0.0357 (15)0.0159 (12)0.0017 (12)0.0140 (12)
C440.0274 (13)0.0473 (16)0.0481 (17)0.0059 (12)0.0010 (12)0.0155 (13)
C490.0262 (13)0.0652 (19)0.0379 (16)0.0087 (13)0.0022 (12)0.0105 (14)
C240.0287 (13)0.0391 (15)0.0504 (17)0.0024 (12)0.0163 (12)0.0008 (13)
C380.0572 (19)0.0302 (14)0.0512 (18)0.0027 (13)0.0151 (15)0.0014 (13)
C370.0393 (16)0.0427 (16)0.0559 (19)0.0086 (13)0.0144 (14)0.0129 (14)
C140.0284 (14)0.0556 (17)0.0503 (18)0.0110 (13)0.0005 (12)0.0117 (14)
C320.0321 (15)0.120 (3)0.0253 (15)0.0012 (18)0.0038 (12)0.0025 (19)
C500.0428 (16)0.0501 (17)0.0382 (16)0.0230 (14)0.0019 (13)0.0107 (14)
C150.0222 (13)0.0664 (19)0.0485 (18)0.0011 (13)0.0048 (12)0.0009 (15)
C330.0326 (15)0.094 (2)0.0333 (16)0.0104 (16)0.0031 (12)0.0169 (17)
C390.0560 (19)0.0449 (17)0.0453 (17)0.0075 (14)0.0058 (14)0.0040 (14)
C310.0422 (17)0.087 (2)0.0445 (18)0.0122 (17)0.0106 (14)0.0259 (18)
C300.0401 (16)0.0610 (18)0.0328 (15)0.0110 (14)0.0094 (12)0.0093 (14)
O30.0649 (15)0.0596 (14)0.0796 (18)0.0097 (12)0.0088 (13)0.0205 (13)
C540.0298 (14)0.0501 (18)0.066 (2)0.0034 (14)0.0017 (14)0.0175 (16)
C530.174 (4)0.149 (3)0.131 (4)0.024 (3)0.019 (3)0.017 (3)
C550.070 (3)0.099 (3)0.136 (4)0.033 (2)0.027 (3)0.035 (3)
O1W0.174 (4)0.149 (3)0.131 (4)0.024 (3)0.019 (3)0.017 (3)
Geometric parameters (Å, º) top
Co1—O11.8755 (14)C42—C431.384 (3)
Co1—O21.8843 (14)C42—C411.412 (3)
Co1—N21.9200 (19)C42—H42A0.9300
Co1—N31.9224 (18)C41—C461.389 (3)
Co1—N11.9381 (19)C41—B11.644 (3)
Co1—N41.9441 (17)C52—C511.384 (4)
O1—C191.345 (3)C52—H52A0.9300
N1—C11.328 (3)B1—C351.657 (4)
N1—C51.350 (3)C35—C401.389 (4)
O2—C281.333 (2)C35—C361.399 (4)
N3—C131.341 (3)C48—C491.376 (4)
N3—C171.346 (3)C48—H48A0.9300
C7—N21.336 (3)C45—C441.372 (4)
C7—C81.376 (3)C45—C461.393 (4)
C7—H7A0.9300C45—H45A0.9300
C19—C201.364 (3)C18—H18A0.9700
C19—C281.435 (3)C18—H18B0.9700
C1—C21.378 (3)C4—H4A0.9300
C1—H1A0.9300C46—H46A0.9300
N4—C61.481 (3)C6—H6A0.9700
N4—C121.496 (3)C6—H6B0.9700
N4—C181.504 (3)C43—C441.383 (4)
N2—C111.341 (3)C43—H43A0.9300
C16—C151.377 (4)C34—C331.390 (4)
C16—C171.381 (3)C34—H34A0.9300
C16—H16A0.9300C40—C391.385 (4)
C28—C271.380 (3)C40—H40A0.9300
C17—C181.483 (3)C36—C371.371 (4)
C23—C221.371 (4)C36—H36A0.9300
C23—C241.392 (4)C51—C501.375 (4)
C23—H23A0.9300C51—H51A0.9300
C12—C111.490 (3)C9—H9A0.9300
C12—H12A0.9700C44—H44A0.9300
C12—H12B0.9700C49—C501.377 (4)
C22—C211.414 (3)C49—H49A0.9300
C22—H22A0.9300C24—H24A0.9300
C10—C91.373 (4)C38—C391.372 (4)
C10—C111.398 (3)C38—C371.382 (4)
C10—H10A0.9300C38—H38A0.9300
C27—C261.420 (3)C37—H37A0.9300
C27—H27A0.9300C14—C151.385 (4)
C26—C251.422 (3)C14—H14A0.9300
C26—C211.418 (3)C32—C331.358 (5)
C3—C21.370 (4)C32—C311.387 (5)
C3—C41.397 (3)C32—H32A0.9300
C3—H3A0.9300C50—H50A0.9300
C20—C211.421 (3)C15—H15A0.9300
C20—H20A0.9300C33—H33A0.9300
C25—C241.373 (4)C39—H39A0.9300
C25—H25A0.9300C31—C301.404 (4)
C8—C91.376 (4)C31—H31A0.9300
C8—H8A0.9300C30—H30A0.9300
C2—H2A0.9300O3—C541.197 (3)
C13—C141.369 (4)C54—C551.439 (5)
C13—H13A0.9300C54—C531.496 (7)
C5—C41.362 (3)C53—H53A0.9600
C5—C61.508 (3)C53—H53B0.9600
C47—C521.409 (3)C53—H53C0.9600
C47—C481.416 (3)C55—H55A0.9600
C47—B11.635 (4)C55—H55D0.9600
C29—C341.397 (4)C55—H55B0.9600
C29—C301.400 (4)O1W—H1WA0.8500
C29—B11.654 (4)O1W—H1WB0.8501
O1—Co1—O288.36 (6)C51—C52—C47123.6 (2)
O1—Co1—N292.42 (7)C51—C52—H52A118.2
O2—Co1—N289.23 (7)C47—C52—H52A118.2
O1—Co1—N394.05 (7)C47—B1—C35111.9 (2)
O2—Co1—N3177.35 (7)C47—B1—C41109.5 (2)
N2—Co1—N389.55 (8)C35—B1—C41105.75 (19)
O1—Co1—N196.94 (7)C47—B1—C29108.0 (2)
O2—Co1—N188.08 (7)C35—B1—C29110.2 (2)
N2—Co1—N1170.18 (8)C41—B1—C29111.5 (2)
N3—Co1—N192.73 (8)C40—C35—C36113.9 (2)
O1—Co1—N4178.26 (7)C40—C35—B1125.6 (2)
O2—Co1—N490.90 (7)C36—C35—B1120.5 (2)
N2—Co1—N486.00 (8)C49—C48—C47123.4 (3)
N3—Co1—N486.67 (8)C49—C48—H48A118.3
N1—Co1—N484.60 (7)C47—C48—H48A118.3
C19—O1—Co1108.88 (12)C44—C45—C46121.4 (2)
C1—N1—C5119.0 (2)C44—C45—H45A119.3
C1—N1—Co1128.55 (16)C46—C45—H45A119.3
C5—N1—Co1112.43 (14)C17—C18—N4111.90 (18)
C28—O2—Co1109.07 (13)C17—C18—H18A109.2
C13—N3—C17119.9 (2)N4—C18—H18A109.2
C13—N3—Co1125.54 (16)C17—C18—H18B109.2
C17—N3—Co1114.55 (15)N4—C18—H18B109.2
N2—C7—C8121.4 (2)H18A—C18—H18B107.9
N2—C7—H7A119.3C5—C4—C3119.2 (2)
C8—C7—H7A119.3C5—C4—H4A120.4
O1—C19—C20124.20 (19)C3—C4—H4A120.4
O1—C19—C28115.64 (18)C45—C46—C41121.9 (2)
C20—C19—C28120.1 (2)C45—C46—H46A119.1
N1—C1—C2121.9 (2)C41—C46—H46A119.1
N1—C1—H1A119.0N4—C6—C5108.22 (18)
C2—C1—H1A119.0N4—C6—H6A110.1
C6—N4—C12111.88 (17)C5—C6—H6A110.1
C6—N4—C18111.44 (18)N4—C6—H6B110.1
C12—N4—C18111.91 (17)C5—C6—H6B110.1
C6—N4—Co1105.64 (13)H6A—C6—H6B108.4
C12—N4—Co1105.79 (13)C44—C43—C42119.5 (2)
C18—N4—Co1109.82 (13)C44—C43—H43A120.2
C7—N2—C11120.4 (2)C42—C43—H43A120.2
C7—N2—Co1126.63 (16)C29—C34—C33122.7 (3)
C11—N2—Co1113.00 (15)C29—C34—H34A118.7
C15—C16—C17119.6 (2)C33—C34—H34A118.7
C15—C16—H16A120.2C35—C40—C39123.1 (3)
C17—C16—H16A120.2C35—C40—H40A118.4
O2—C28—C27123.44 (19)C39—C40—H40A118.4
O2—C28—C19116.56 (18)C37—C36—C35123.8 (3)
C27—C28—C19120.01 (19)C37—C36—H36A118.1
N3—C17—C16120.7 (2)C35—C36—H36A118.1
N3—C17—C18116.0 (2)C50—C51—C52120.2 (3)
C16—C17—C18123.1 (2)C50—C51—H51A119.9
C22—C23—C24120.6 (2)C52—C51—H51A119.9
C22—C23—H23A119.7C10—C9—C8120.5 (2)
C24—C23—H23A119.7C10—C9—H9A119.7
C11—C12—N4109.41 (18)C8—C9—H9A119.7
C11—C12—H12A109.8C43—C44—C45118.7 (2)
N4—C12—H12A109.8C43—C44—H44A120.7
C11—C12—H12B109.8C45—C44—H44A120.7
N4—C12—H12B109.8C50—C49—C48120.6 (3)
H12A—C12—H12B108.2C50—C49—H49A119.7
C23—C22—C21121.1 (2)C48—C49—H49A119.7
C23—C22—H22A119.4C25—C24—C23120.2 (2)
C21—C22—H22A119.4C25—C24—H24A119.9
C9—C10—C11118.1 (2)C23—C24—H24A119.9
C9—C10—H10A120.9C39—C38—C37117.7 (3)
C11—C10—H10A120.9C39—C38—H38A121.2
C28—C27—C26119.9 (2)C37—C38—H38A121.2
C28—C27—H27A120.0C38—C37—C36120.5 (3)
C26—C27—H27A120.0C38—C37—H37A119.8
N2—C11—C10120.9 (2)C36—C37—H37A119.8
N2—C11—C12114.98 (19)C13—C14—C15119.1 (3)
C10—C11—C12124.0 (2)C13—C14—H14A120.5
C25—C26—C21119.1 (2)C15—C14—H14A120.5
C25—C26—C27121.1 (2)C33—C32—C31119.2 (3)
C21—C26—C27119.7 (2)C33—C32—H32A120.4
C2—C3—C4118.3 (2)C31—C32—H32A120.4
C2—C3—H3A120.8C49—C50—C51118.8 (3)
C4—C3—H3A120.8C49—C50—H50A120.6
C19—C20—C21120.6 (2)C51—C50—H50A120.6
C19—C20—H20A119.7C16—C15—C14119.0 (2)
C21—C20—H20A119.7C16—C15—H15A120.5
C24—C25—C26120.5 (2)C14—C15—H15A120.5
C24—C25—H25A119.7C32—C33—C34120.9 (3)
C26—C25—H25A119.7C32—C33—H33A119.5
C7—C8—C9118.7 (2)C34—C33—H33A119.5
C7—C8—H8A120.7C38—C39—C40121.0 (3)
C9—C8—H8A120.7C38—C39—H39A119.5
C22—C21—C20122.5 (2)C40—C39—H39A119.5
C22—C21—C26118.3 (2)C32—C31—C30119.6 (3)
C20—C21—C26119.2 (2)C32—C31—H31A120.2
C3—C2—C1119.6 (2)C30—C31—H31A120.2
C3—C2—H2A120.2C29—C30—C31122.5 (3)
C1—C2—H2A120.2C29—C30—H30A118.7
N3—C13—C14121.7 (2)C31—C30—H30A118.7
N3—C13—H13A119.2O3—C54—C55121.8 (3)
C14—C13—H13A119.2O3—C54—C53119.9 (4)
N1—C5—C4121.9 (2)C55—C54—C53118.3 (4)
N1—C5—C6114.34 (19)C54—C53—H53A109.5
C4—C5—C6123.7 (2)C54—C53—H53B109.5
C52—C47—C48113.3 (2)H53A—C53—H53B109.5
C52—C47—B1124.5 (2)C54—C53—H53C109.5
C48—C47—B1122.2 (2)H53A—C53—H53C109.5
C34—C29—C30115.1 (2)H53B—C53—H53C109.5
C34—C29—B1124.7 (2)C54—C55—H55A109.5
C30—C29—B1120.2 (2)C54—C55—H55D109.5
C43—C42—C41123.3 (2)H55A—C55—H55D109.5
C43—C42—H42A118.3C54—C55—H55B109.5
C41—C42—H42A118.3H55A—C55—H55B109.5
C46—C41—C42115.1 (2)H55D—C55—H55B109.5
C46—C41—B1126.4 (2)H1WA—O1W—H1WB109.5
C42—C41—B1118.5 (2)
O2—Co1—O1—C1910.58 (13)N2—C7—C8—C90.8 (4)
N2—Co1—O1—C1978.58 (14)C23—C22—C21—C20173.1 (2)
N3—Co1—O1—C19168.29 (13)C23—C22—C21—C263.6 (3)
N1—Co1—O1—C1998.45 (13)C19—C20—C21—C22175.7 (2)
N4—Co1—O1—C1954 (3)C19—C20—C21—C260.9 (3)
O1—Co1—N1—C118.5 (2)C25—C26—C21—C224.0 (3)
O2—Co1—N1—C1106.63 (19)C27—C26—C21—C22179.25 (19)
N2—Co1—N1—C1179 (24)C25—C26—C21—C20172.7 (2)
N3—Co1—N1—C175.90 (19)C27—C26—C21—C204.0 (3)
N4—Co1—N1—C1162.3 (2)C4—C3—C2—C10.4 (4)
O1—Co1—N1—C5161.17 (15)N1—C1—C2—C30.8 (4)
O2—Co1—N1—C573.06 (15)C17—N3—C13—C140.9 (4)
N2—Co1—N1—C51.1 (5)Co1—N3—C13—C14178.1 (2)
N3—Co1—N1—C5104.41 (16)C1—N1—C5—C40.8 (3)
N4—Co1—N1—C518.02 (15)Co1—N1—C5—C4178.93 (19)
O1—Co1—O2—C285.73 (13)C1—N1—C5—C6178.1 (2)
N2—Co1—O2—C2886.71 (13)Co1—N1—C5—C61.6 (2)
N3—Co1—O2—C28149.3 (16)C43—C42—C41—C461.7 (3)
N1—Co1—O2—C28102.74 (13)C43—C42—C41—B1175.9 (2)
N4—Co1—O2—C28172.69 (13)C48—C47—C52—C512.4 (3)
O1—Co1—N3—C130.0 (2)B1—C47—C52—C51179.1 (2)
O2—Co1—N3—C13154.9 (15)C52—C47—B1—C35119.9 (2)
N2—Co1—N3—C1392.4 (2)C48—C47—B1—C3561.6 (3)
N1—Co1—N3—C1397.2 (2)C52—C47—B1—C413.0 (3)
N4—Co1—N3—C13178.4 (2)C48—C47—B1—C41178.5 (2)
O1—Co1—N3—C17177.43 (16)C52—C47—B1—C29118.5 (2)
O2—Co1—N3—C1722.5 (17)C48—C47—B1—C2959.9 (3)
N2—Co1—N3—C1785.04 (16)C46—C41—B1—C47106.6 (3)
N1—Co1—N3—C1785.41 (16)C42—C41—B1—C4770.7 (3)
N4—Co1—N3—C170.98 (16)C46—C41—B1—C35132.6 (2)
Co1—O1—C19—C20168.23 (17)C42—C41—B1—C3550.0 (3)
Co1—O1—C19—C2813.2 (2)C46—C41—B1—C2912.8 (3)
C5—N1—C1—C21.0 (3)C42—C41—B1—C29169.8 (2)
Co1—N1—C1—C2178.65 (17)C34—C29—B1—C47137.4 (2)
O1—Co1—N4—C6120 (2)C30—C29—B1—C4742.7 (3)
O2—Co1—N4—C655.71 (14)C34—C29—B1—C3514.8 (3)
N2—Co1—N4—C6144.87 (14)C30—C29—B1—C35165.2 (2)
N3—Co1—N4—C6125.35 (14)C34—C29—B1—C41102.3 (3)
N1—Co1—N4—C632.28 (14)C30—C29—B1—C4177.7 (3)
O1—Co1—N4—C122 (3)C47—B1—C35—C407.7 (3)
O2—Co1—N4—C1263.06 (14)C41—B1—C35—C40126.8 (2)
N2—Co1—N4—C1226.10 (14)C29—B1—C35—C40112.5 (3)
N3—Co1—N4—C12115.88 (14)C47—B1—C35—C36171.2 (2)
N1—Co1—N4—C12151.05 (15)C41—B1—C35—C3652.1 (3)
O1—Co1—N4—C18119 (2)C29—B1—C35—C3668.6 (3)
O2—Co1—N4—C18175.99 (15)C52—C47—C48—C492.1 (4)
N2—Co1—N4—C1894.84 (15)B1—C47—C48—C49179.3 (2)
N3—Co1—N4—C185.06 (15)N3—C17—C18—N411.2 (3)
N1—Co1—N4—C1888.01 (15)C16—C17—C18—N4172.5 (2)
C8—C7—N2—C110.2 (3)C6—N4—C18—C17126.5 (2)
C8—C7—N2—Co1179.25 (18)C12—N4—C18—C17107.4 (2)
O1—Co1—N2—C713.95 (19)Co1—N4—C18—C179.8 (2)
O2—Co1—N2—C7102.28 (19)N1—C5—C4—C30.4 (4)
N3—Co1—N2—C780.08 (19)C6—C5—C4—C3177.5 (2)
N1—Co1—N2—C7176.4 (4)C2—C3—C4—C50.2 (4)
N4—Co1—N2—C7166.77 (19)C44—C45—C46—C410.2 (4)
O1—Co1—N2—C11166.94 (15)C42—C41—C46—C450.8 (4)
O2—Co1—N2—C1178.61 (15)B1—C41—C46—C45176.6 (2)
N3—Co1—N2—C1199.03 (16)C12—N4—C6—C5154.53 (18)
N1—Co1—N2—C114.5 (5)C18—N4—C6—C579.3 (2)
N4—Co1—N2—C1112.34 (15)Co1—N4—C6—C539.9 (2)
Co1—O2—C28—C27179.70 (16)N1—C5—C6—N428.1 (3)
Co1—O2—C28—C190.2 (2)C4—C5—C6—N4154.6 (2)
O1—C19—C28—O29.4 (3)C41—C42—C43—C441.5 (4)
C20—C19—C28—O2172.02 (18)C30—C29—C34—C331.6 (4)
O1—C19—C28—C27170.59 (18)B1—C29—C34—C33178.3 (2)
C20—C19—C28—C278.0 (3)C36—C35—C40—C390.3 (4)
C13—N3—C17—C161.0 (3)B1—C35—C40—C39179.2 (2)
Co1—N3—C17—C16176.53 (18)C40—C35—C36—C371.3 (4)
C13—N3—C17—C18175.3 (2)B1—C35—C36—C37179.8 (2)
Co1—N3—C17—C187.1 (3)C47—C52—C51—C501.1 (4)
C15—C16—C17—N31.5 (4)C11—C10—C9—C80.4 (4)
C15—C16—C17—C18174.5 (3)C7—C8—C9—C100.5 (4)
C6—N4—C12—C11149.20 (18)C42—C43—C44—C450.4 (4)
C18—N4—C12—C1184.9 (2)C46—C45—C44—C430.5 (4)
Co1—N4—C12—C1134.6 (2)C47—C48—C49—C500.4 (4)
C24—C23—C22—C210.8 (4)C26—C25—C24—C231.0 (4)
O2—C28—C27—C26177.02 (19)C22—C23—C24—C251.6 (4)
C19—C28—C27—C263.0 (3)C39—C38—C37—C360.7 (4)
C7—N2—C11—C100.7 (3)C35—C36—C37—C380.8 (4)
Co1—N2—C11—C10178.43 (18)N3—C13—C14—C152.2 (4)
C7—N2—C11—C12175.02 (19)C48—C49—C50—C511.0 (4)
Co1—N2—C11—C125.8 (2)C52—C51—C50—C490.8 (4)
C9—C10—C11—N21.0 (4)C17—C16—C15—C140.2 (4)
C9—C10—C11—C12174.3 (2)C13—C14—C15—C161.6 (4)
N4—C12—C11—N227.6 (3)C31—C32—C33—C341.0 (4)
N4—C12—C11—C10156.8 (2)C29—C34—C33—C320.5 (4)
C28—C27—C26—C25173.8 (2)C37—C38—C39—C401.6 (4)
C28—C27—C26—C212.9 (3)C35—C40—C39—C381.1 (4)
O1—C19—C20—C21171.60 (19)C33—C32—C31—C301.1 (4)
C28—C19—C20—C216.9 (3)C34—C29—C30—C311.5 (4)
C21—C26—C25—C241.8 (3)B1—C29—C30—C31178.5 (3)
C27—C26—C25—C24178.5 (2)C32—C31—C30—C290.2 (4)

Experimental details

Crystal data
Chemical formula[Co(C10H6O2)(C18H18N4)](C24H20B)·C3H6O·0.5H2O
Mr893.74
Crystal system, space groupMonoclinic, P21/n
Temperature (K)293
a, b, c (Å)17.2841 (2), 12.2151 (2), 21.7618 (3)
β (°) 94.449 (1)
V3)4580.66 (11)
Z4
Radiation typeMo Kα
µ (mm1)0.43
Crystal size (mm)0.3 × 0.2 × 0.2
Data collection
DiffractometerOxford Gemini S Ultra
Absorption correctionMulti-scan
(CrysAlis RED; Oxford Diffraction, 2006)
Tmin, Tmax0.903, 0.918
No. of measured, independent and
observed [I > 2σ(I)] reflections
38795, 8732, 6220
Rint0.036
(sin θ/λ)max1)0.617
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.044, 0.109, 1.07
No. of reflections8732
No. of parameters577
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)1.28, 0.68

Computer programs: CrysAlis CCD (Oxford Diffraction, 2006), CrysAlis RED (Oxford Diffraction, 2006), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010).

 

Acknowledgements

The author thanks Jianghan University [grant No. 2010017 (1009–06410001)] and Wuhan Science and Technology Bureau (201271031382) for generous financial support.

References

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