Literature DB >> 21202506

Tris[2-(propyl-imino-meth-yl)phenolato-κN,O]cobalt(III).

Sheng Li, Shou-Bin Wang, Kun Tang, Yuan-Fang Ma.   

Abstract

The title compound, [Co(C(10)H(12)NO)(3)], was synthesized from cobalt(III) fluoride and 2-(propyl-imino-meth-yl)phenol in refluxing methanol. The Co(III) ion is hexa-coordinated by three N and three O atoms from three bidentate Schiff base ligands in an octa-hedral geometry.

Entities:  

Year:  2008        PMID: 21202506      PMCID: PMC2961544          DOI: 10.1107/S1600536808014074

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN: 1600-5368


Related literature

For related literature, see: Chung et al. (1971 ▶); Church & Halvorson (1959 ▶); Okabe & Oya (2000 ▶); Serre et al. (2005 ▶); Pocker & Fong (1980 ▶); Scapin et al. (1997 ▶).

Experimental

Crystal data

[Co(C10H12NO)3] M = 545.55 Tetragonal, a = 19.588 (3) Å c = 29.877 (6) Å V = 11464 (3) Å3 Z = 16 Mo Kα radiation μ = 0.63 mm−1 T = 293 (2) K 0.43 × 0.28 × 0.22 mm

Data collection

Bruker APEXII CCD diffractometer Absorption correction: multi-scan (SADABS; Bruker, 2001 ▶) T min = 0.773, T max = 0.873 41404 measured reflections 5133 independent reflections 3104 reflections with I > 2σ(I) R int = 0.075

Refinement

R[F 2 > 2σ(F 2)] = 0.047 wR(F 2) = 0.092 S = 1.00 5133 reflections 337 parameters H-atom parameters constrained Δρmax = 0.29 e Å−3 Δρmin = −0.22 e Å−3 Data collection: APEX2 (Bruker, 2004 ▶); cell refinement: SAINT-Plus (Bruker, 2001 ▶); data reduction: SAINT-Plus; 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: SHELXTL. Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536808014074/cf2198sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536808014074/cf2198Isup2.hkl Additional supplementary materials: crystallographic information; 3D view; checkCIF report
[Co(C10H12N1O1)3]Z = 16
Mr = 545.55F000 = 4608
Tetragonal, I41/aDx = 1.264 Mg m3
Hall symbol: -I 4adMo Kα radiation λ = 0.71073 Å
a = 19.588 (3) ÅCell parameters from 5133 reflections
b = 19.588 (3) Åθ = 1.2–25.3º
c = 29.877 (6) ŵ = 0.63 mm1
α = 90ºT = 293 (2) K
β = 90ºBlock, red
γ = 90º0.43 × 0.28 × 0.22 mm
V = 11464 (3) Å3
Bruker APEXII CCD diffractometer5133 independent reflections
Radiation source: fine-focus sealed tube3104 reflections with I > 2σ(I)
Monochromator: graphiteRint = 0.075
T = 293(2) Kθmax = 25.3º
φ and ω scansθmin = 1.2º
Absorption correction: multi-scan(SADABS; Bruker, 2001)h = −23→22
Tmin = 0.773, Tmax = 0.873k = −23→23
41404 measured reflectionsl = −35→35
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.047H-atom parameters constrained
wR(F2) = 0.092  w = 1/[σ2(Fo2) + (0.0331P)2] where P = (Fo2 + 2Fc2)/3
S = 1.00(Δ/σ)max < 0.001
5133 reflectionsΔρmax = 0.29 e Å3
337 parametersΔρmin = −0.22 e Å3
Primary atom site location: structure-invariant direct methodsExtinction correction: none
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.
xyzUiso*/Ueq
Co10.226327 (19)0.48151 (2)0.006993 (12)0.05600 (15)
C10.12898 (15)0.41326 (14)0.06122 (9)0.0523 (7)
C20.06948 (15)0.37334 (14)0.06292 (10)0.0618 (8)
H20.05620.34900.03760.074*
C30.03038 (16)0.36939 (16)0.10098 (12)0.0729 (9)
H3−0.00900.34290.10100.087*
C40.04897 (19)0.40445 (17)0.13924 (11)0.0760 (10)
H40.02200.40190.16480.091*
C50.10674 (18)0.44248 (16)0.13916 (9)0.0674 (8)
H50.12000.46480.16520.081*
C60.14739 (15)0.44903 (14)0.10029 (9)0.0547 (7)
C70.20795 (17)0.48916 (16)0.10226 (10)0.0664 (9)
H70.22250.50260.13050.080*
C80.3095 (2)0.5453 (3)0.07921 (14)0.1220 (15)
H8A0.33710.51420.09680.146*
H8B0.33310.55160.05100.146*
C90.3108 (3)0.6025 (3)0.0992 (2)0.1486 (18)
H9A0.28880.59680.12810.235*
H9B0.28320.63430.08210.235*
C100.3811 (2)0.6360 (2)0.10728 (15)0.1317 (16)
H10A0.41460.60110.11240.198*
H10B0.37860.66530.13300.198*
H10C0.39370.66230.08150.198*
C110.34024 (18)0.54969 (19)−0.03344 (10)0.0704 (9)
C120.36719 (19)0.6075 (2)−0.05589 (12)0.0967 (12)
H120.34050.6465−0.05880.116*
C130.4318 (2)0.6068 (3)−0.07339 (13)0.1169 (15)
H130.44820.6453−0.08810.140*
C140.4726 (2)0.5506 (3)−0.06963 (14)0.1170 (16)
H140.51620.5507−0.08190.140*
C150.44864 (19)0.4935 (3)−0.04758 (13)0.1026 (13)
H150.47670.4554−0.04480.123*
C160.38243 (17)0.4920 (2)−0.02915 (11)0.0738 (9)
C170.36155 (18)0.43177 (19)−0.00564 (10)0.0754 (10)
H170.39440.3979−0.00250.090*
C180.29465 (17)0.35230 (18)0.03437 (11)0.0838 (10)
H18A0.26670.35850.06090.101*
H18B0.33910.33610.04400.101*
C190.2619 (2)0.29876 (19)0.00453 (14)0.1015 (12)
H19A0.25420.25800.02220.122*
H19B0.21760.3156−0.00500.122*
C200.3010 (2)0.2796 (2)−0.03554 (17)0.1486 (18)
H20A0.30960.3195−0.05330.223*
H20B0.27530.2472−0.05280.223*
H20C0.34360.2595−0.02670.223*
C210.15472 (16)0.43302 (15)−0.06742 (9)0.0538 (7)
C220.14576 (18)0.37797 (15)−0.09769 (10)0.0669 (9)
H220.18290.3508−0.10530.080*
C230.0827 (2)0.36426 (17)−0.11598 (10)0.0717 (9)
H230.07810.3272−0.13520.086*
C240.02697 (18)0.40319 (16)−0.10686 (10)0.0719 (9)
H24−0.01490.3937−0.12020.086*
C250.03369 (16)0.45678 (16)−0.07764 (10)0.0674 (9)
H25−0.00410.4838−0.07130.081*
C260.09572 (16)0.47160 (14)−0.05731 (9)0.0554 (7)
C270.09995 (15)0.52896 (15)−0.02763 (10)0.0632 (8)
H270.06360.5595−0.02840.076*
C280.14549 (16)0.60718 (16)0.02585 (11)0.0804 (10)
H28A0.18960.62930.02320.096*
H28B0.13960.59520.05710.096*
C290.09207 (19)0.65893 (16)0.01440 (11)0.0851 (10)
H29A0.04710.63900.01820.102*
H29B0.09700.6726−0.01670.102*
C300.0990 (2)0.72063 (16)0.04423 (12)0.0996 (12)
H30A0.08630.70870.07430.149*
H30B0.06960.75630.03350.149*
H30C0.14550.73620.04390.149*
N10.24463 (13)0.50871 (13)0.06881 (8)0.0667 (7)
N20.30289 (13)0.41897 (13)0.01157 (8)0.0649 (7)
N30.14848 (12)0.54281 (12)−0.00012 (8)0.0595 (6)
O10.16488 (9)0.41360 (9)0.02443 (6)0.0589 (5)
O20.27882 (10)0.55441 (10)−0.01683 (7)0.0712 (6)
O30.21526 (10)0.44676 (10)−0.05193 (6)0.0622 (5)
U11U22U33U12U13U23
Co10.0519 (3)0.0672 (3)0.0489 (2)0.0033 (2)−0.00188 (19)0.0004 (2)
C10.058 (2)0.0494 (18)0.0493 (18)0.0086 (15)−0.0039 (15)0.0060 (14)
C20.065 (2)0.060 (2)0.060 (2)0.0047 (17)−0.0069 (17)0.0039 (16)
C30.062 (2)0.076 (2)0.080 (2)−0.0011 (18)0.0054 (19)0.020 (2)
C40.087 (3)0.082 (3)0.059 (2)0.004 (2)0.012 (2)0.0108 (19)
C50.087 (3)0.069 (2)0.0460 (19)0.009 (2)−0.0033 (18)0.0024 (15)
C60.064 (2)0.0570 (19)0.0434 (17)0.0091 (16)−0.0052 (15)0.0019 (14)
C70.077 (2)0.076 (2)0.0454 (18)0.0046 (19)−0.0104 (17)−0.0060 (17)
C80.127 (4)0.149 (4)0.089 (3)−0.038 (3)0.005 (3)−0.034 (3)
C90.145 (4)0.137 (4)0.164 (5)0.003 (3)0.043 (4)−0.037 (3)
C100.123 (4)0.114 (3)0.158 (4)−0.065 (3)−0.028 (3)0.001 (3)
C110.057 (2)0.093 (3)0.061 (2)−0.010 (2)−0.0089 (18)0.0071 (19)
C120.067 (3)0.124 (3)0.099 (3)−0.012 (2)−0.004 (2)0.030 (2)
C130.075 (3)0.169 (5)0.107 (3)−0.030 (3)−0.002 (3)0.050 (3)
C140.065 (3)0.183 (5)0.103 (3)−0.014 (3)0.017 (2)0.025 (3)
C150.060 (3)0.155 (4)0.093 (3)0.005 (3)−0.002 (2)−0.005 (3)
C160.052 (2)0.108 (3)0.062 (2)0.002 (2)−0.0023 (17)−0.001 (2)
C170.064 (2)0.095 (3)0.067 (2)0.021 (2)−0.0136 (19)−0.001 (2)
C180.079 (2)0.090 (3)0.082 (2)0.021 (2)−0.0080 (19)0.019 (2)
C190.107 (3)0.075 (3)0.122 (3)0.013 (2)−0.001 (3)−0.002 (2)
C200.145 (4)0.137 (4)0.164 (5)0.003 (3)0.043 (4)−0.037 (3)
C210.066 (2)0.0570 (19)0.0383 (16)0.0073 (17)−0.0011 (15)0.0092 (14)
C220.089 (3)0.063 (2)0.0491 (18)0.0159 (19)0.0059 (18)0.0077 (16)
C230.103 (3)0.060 (2)0.0524 (19)−0.006 (2)−0.012 (2)−0.0017 (15)
C240.086 (3)0.067 (2)0.063 (2)−0.006 (2)−0.0177 (18)0.0015 (18)
C250.069 (2)0.065 (2)0.069 (2)0.0059 (17)−0.0114 (17)0.0030 (18)
C260.063 (2)0.0517 (18)0.0515 (18)0.0050 (16)−0.0064 (15)0.0026 (15)
C270.057 (2)0.063 (2)0.069 (2)0.0084 (16)−0.0028 (17)−0.0052 (17)
C280.072 (2)0.080 (2)0.090 (2)0.006 (2)−0.0137 (19)−0.023 (2)
C290.102 (3)0.070 (2)0.084 (2)0.005 (2)0.005 (2)−0.0036 (19)
C300.125 (3)0.063 (2)0.110 (3)0.003 (2)0.007 (2)−0.019 (2)
N10.0612 (17)0.0784 (19)0.0604 (17)−0.0057 (14)−0.0059 (14)−0.0099 (14)
N20.0602 (17)0.0818 (19)0.0527 (15)0.0094 (15)−0.0065 (13)0.0049 (14)
N30.0533 (15)0.0673 (17)0.0578 (16)0.0018 (13)−0.0015 (12)−0.0110 (13)
O10.0628 (13)0.0681 (13)0.0459 (11)−0.0031 (10)0.0027 (10)−0.0061 (10)
O20.0530 (13)0.0765 (14)0.0840 (15)0.0001 (11)0.0039 (11)0.0079 (12)
O30.0566 (13)0.0831 (14)0.0468 (12)0.0152 (11)0.0020 (10)0.0057 (10)
Co1—O11.8681 (19)C15—C161.409 (4)
Co1—O21.898 (2)C15—H150.930
Co1—O31.8999 (19)C16—C171.432 (4)
Co1—N21.941 (2)C17—N21.283 (4)
Co1—N31.952 (2)C17—H170.930
Co1—N11.955 (2)C18—N21.482 (4)
C1—O11.305 (3)C18—C191.519 (4)
C1—C21.405 (4)C18—H18A0.970
C1—C61.409 (4)C18—H18B0.970
C2—C31.373 (4)C19—C201.470 (5)
C2—H20.930C19—H19A0.970
C3—C41.383 (4)C19—H19B0.970
C3—H30.930C20—H20A0.960
C4—C51.355 (4)C20—H20B0.960
C4—H40.930C20—H20C0.960
C5—C61.414 (4)C21—O31.301 (3)
C5—H50.930C21—C221.418 (4)
C6—C71.424 (4)C21—C261.414 (4)
C7—N11.289 (3)C22—C231.377 (4)
C7—H70.930C22—H220.930
C8—C91.271 (5)C23—C241.359 (4)
C8—N11.492 (4)C23—H230.930
C8—H8A0.970C24—C251.372 (4)
C8—H8B0.970C24—H240.930
C9—C101.544 (6)C25—C261.389 (4)
C9—H9A0.970C25—H250.930
C9—H9B0.970C26—C271.434 (4)
C10—H10A0.960C27—N31.286 (3)
C10—H10B0.960C27—H270.930
C10—H10C0.960C28—N31.482 (3)
C11—O21.305 (3)C28—C291.497 (4)
C11—C121.418 (4)C28—H28A0.970
C11—C161.407 (4)C28—H28B0.970
C12—C131.369 (5)C29—C301.508 (4)
C12—H120.930C29—H29A0.970
C13—C141.366 (5)C29—H29B0.970
C13—H130.930C30—H30A0.960
C14—C151.380 (5)C30—H30B0.960
C14—H140.930C30—H30C0.960
O1—Co1—O2171.62 (8)N2—C17—C16127.8 (3)
O1—Co1—O385.97 (8)N2—C17—H17116.1
O2—Co1—O389.08 (9)C16—C17—H17116.1
O1—Co1—N291.64 (10)N2—C18—C19112.6 (3)
O2—Co1—N294.74 (10)N2—C18—H18A109.1
O3—Co1—N285.83 (9)C19—C18—H18A109.1
O1—Co1—N388.00 (9)N2—C18—H18B109.1
O2—Co1—N385.39 (9)C19—C18—H18B109.1
O3—Co1—N391.74 (9)H18A—C18—H18B107.8
N2—Co1—N3177.56 (10)C20—C19—C18115.7 (3)
O1—Co1—N192.80 (10)C20—C19—H19A108.3
O2—Co1—N192.85 (10)C18—C19—H19A108.3
O3—Co1—N1173.60 (9)C20—C19—H19B108.4
N2—Co1—N187.93 (10)C18—C19—H19B108.4
N3—Co1—N194.50 (10)H19A—C19—H19B107.4
O1—C1—C2118.7 (3)C19—C20—H20A109.5
O1—C1—C6123.9 (3)C19—C20—H20B109.5
C2—C1—C6117.4 (3)H20A—C20—H20B109.5
C3—C2—C1121.6 (3)C19—C20—H20C109.5
C3—C2—H2119.2H20A—C20—H20C109.5
C1—C2—H2119.2H20B—C20—H20C109.5
C4—C3—C2120.7 (3)O3—C21—C22119.8 (3)
C4—C3—H3119.7O3—C21—C26124.0 (3)
C2—C3—H3119.7C22—C21—C26116.2 (3)
C5—C4—C3119.5 (3)C23—C22—C21120.8 (3)
C5—C4—H4120.3C23—C22—H22119.6
C3—C4—H4120.3C21—C22—H22119.6
C4—C5—C6121.5 (3)C24—C23—C22122.1 (3)
C4—C5—H5119.3C24—C23—H23119.0
C6—C5—H5119.3C22—C23—H23118.9
C5—C6—C1119.4 (3)C25—C24—C23118.7 (3)
C5—C6—C7119.0 (3)C25—C24—H24120.7
C1—C6—C7121.5 (3)C23—C24—H24120.7
N1—C7—C6126.6 (3)C24—C25—C26121.5 (3)
N1—C7—H7116.7C24—C25—H25119.3
C6—C7—H7116.7C26—C25—H25119.3
C9—C8—N1122.6 (5)C25—C26—C21120.7 (3)
C9—C8—H8A106.7C25—C26—C27119.0 (3)
N1—C8—H8A106.7C21—C26—C27120.3 (3)
C9—C8—H8B106.7N3—C27—C26127.1 (3)
N1—C8—H8B106.7N3—C27—H27116.4
H8A—C8—H8B106.6C26—C27—H27116.4
C8—C9—C10117.7 (5)N3—C28—C29119.0 (3)
C8—C9—H9A107.9N3—C28—H28A107.6
C10—C9—H9A107.9C29—C28—H28A107.6
C8—C9—H9B107.9N3—C28—H28B107.6
C10—C9—H9B107.9C29—C28—H28B107.6
H9A—C9—H9B107.2H28A—C28—H28B107.0
C9—C10—H10A109.5C28—C29—C30110.2 (3)
C9—C10—H10B109.5C28—C29—H29A109.6
H10A—C10—H10B109.5C30—C29—H29A109.6
C9—C10—H10C109.5C28—C29—H29B109.6
H10A—C10—H10C109.5C30—C29—H29B109.6
H10B—C10—H10C109.5H29A—C29—H29B108.1
O2—C11—C12117.8 (3)C29—C30—H30A109.5
O2—C11—C16124.4 (3)C29—C30—H30B109.5
C12—C11—C16117.8 (3)H30A—C30—H30B109.5
C13—C12—C11121.1 (4)C29—C30—H30C109.5
C13—C12—H12119.4H30A—C30—H30C109.5
C11—C12—H12119.4H30B—C30—H30C109.5
C14—C13—C12121.1 (4)C7—N1—C8117.1 (3)
C14—C13—H13119.4C7—N1—Co1123.3 (2)
C12—C13—H13119.4C8—N1—Co1118.9 (2)
C15—C14—C13119.6 (4)C17—N2—C18117.0 (3)
C15—C14—H14120.2C17—N2—Co1122.7 (2)
C13—C14—H14120.2C18—N2—Co1120.3 (2)
C14—C15—C16121.1 (4)C27—N3—C28119.0 (2)
C14—C15—H15119.4C27—N3—Co1121.2 (2)
C16—C15—H15119.4C28—N3—Co1119.82 (19)
C15—C16—C11119.2 (4)C1—O1—Co1125.85 (17)
C15—C16—C17118.2 (4)C11—O2—Co1126.1 (2)
C11—C16—C17122.6 (3)C21—O3—Co1120.51 (17)
  7 in total

1.  Dependence of the heat resistance of bacterial endospores on their dipicolinic acid content.

Authors:  B D CHURCH; H HALVORSON
Journal:  Nature       Date:  1959-01-10       Impact factor: 49.962

2.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

3.  Kinetics of inactivation of erythrocyte carbonic anhydrase by sodium 2,6-pyridinedicarboxylate.

Authors:  Y Pocker; C T Fong
Journal:  Biochemistry       Date:  1980-05-13       Impact factor: 3.162

4.  Bis(mu-pyridine-2,6-carboxylato-O,N, O':O)bis[triaquamanganese(II)]-pyridine-2,6-dicarboxylic acid (1/2).

Authors:  N Okabe; N Oya
Journal:  Acta Crystallogr C       Date:  2000-12       Impact factor: 1.172

5.  An open-framework rare-earth acetylenedicarboxylate: MIL-95, Eu(III)2(H2O)2(CO3)2.{O2C-C2-CO2}.{H2O}x.

Authors:  Christian Serre; Jérôme Marrot; Gérard Férey
Journal:  Inorg Chem       Date:  2005-02-07       Impact factor: 5.165

6.  Three-dimensional structure of Escherichia coli dihydrodipicolinate reductase in complex with NADH and the inhibitor 2,6-pyridinedicarboxylate.

Authors:  G Scapin; S G Reddy; R Zheng; J S Blanchard
Journal:  Biochemistry       Date:  1997-12-09       Impact factor: 3.162

7.  Coordinative binding of divalent cations with ligands related to bacterial spores. Equilibrium studies.

Authors:  L Chung; K S Rajan; E Merdinger; N Grecz
Journal:  Biophys J       Date:  1971-06       Impact factor: 4.033

  7 in total
  4 in total

1.  Bis[2,4-dibromo-6-(n-propyl-imino-methyl)phenolato-κN,O]cobalt(II).

Authors:  Chunyan Li; Rui Li; Shufang Zhang
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-08-18

2.  Bis[2,4-dibromo-6-(ethyl-imino-methyl)phenolato-κN,O]cobalt(II).

Authors:  Chunyan Li; Rui Li; Shufang Zhang
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2010-08-18

3.  Tris[2-(propyl-imino-meth-yl)phenolato-κN,O]iron(III).

Authors:  Lujiang Hao; Chunhua Mu; Binbin Kong
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-06-25

4.  (2-Acetyl-phenolato)(2-{1-[2-(morpholin-4-yl)ethyl-imino]-eth-yl}phenolato)(thio-cyanato-κN)-cobalt(III).

Authors:  Chen-Yi Wang
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2011-06-30
  4 in total

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