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The CoII atom in the title compound, [Co(C16H14N2O2)], has a square-planar coordination.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806049932/ng2157sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806049932/ng2157Isup2.hkl
Contains datablock I

CCDC reference: 630192

Key indicators

  • Single-crystal X-ray study
  • T = 297 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.037
  • wR factor = 0.082
  • Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - O2 .. 6.17 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - N1 .. 6.03 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co - N2 .. 6.78 su PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 1 N2 -CO -O1 -C1 -111.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 5 N1 -CO -O2 -C16 -86.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 9 O2 -CO -N1 -C7 -85.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 12 O2 -CO -N1 -C8 92.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 14 O1 -CO -N2 -C10 -77.00 4.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 17 O1 -CO -N2 -C9 99.00 4.00 1.555 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: XSCANS (Siemens, 1994); cell refinement: XSCANS; data reduction: SHELXTL (Sheldrick, 1997b); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

{2,2'-Ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}cobalt(II) top
Crystal data top
[Co(C16H14N2O2)]Dx = 1.605 Mg m3
Mr = 325.22Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, PbcaCell parameters from 33 reflections
a = 7.471 (1) Åθ = 5.3–14.7°
b = 13.805 (2) ŵ = 1.28 mm1
c = 26.096 (5) ÅT = 297 K
V = 2691.5 (7) Å3Prism, red
Z = 80.58 × 0.44 × 0.12 mm
F(000) = 1336
Data collection top
Siemens P4
diffractometer
1605 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tubeRint = 0.013
Graphite monochromatorθmax = 25.5°, θmin = 1.6°
ω scansh = 09
Absorption correction: ψ scan
(North et al., 1968)
k = 016
Tmin = 0.514, Tmax = 0.858l = 131
3059 measured reflections3 standard reflections every 97 reflections
2497 independent reflections intensity decay: 2.0%
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.037H-atom parameters constrained
wR(F2) = 0.082 w = 1/[σ2(Fo2) + (0.035P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.97(Δ/σ)max = 0.001
2497 reflectionsΔρmax = 0.31 e Å3
191 parametersΔρmin = 0.31 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0062 (3)
Special details top

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*/Ueq
Co0.19052 (5)0.54793 (2)0.488555 (15)0.03025 (15)
O10.1170 (3)0.63715 (13)0.44032 (8)0.0414 (6)
O20.0963 (3)0.63360 (13)0.53592 (8)0.0405 (5)
N10.2896 (3)0.46416 (17)0.44137 (10)0.0386 (6)
N20.2576 (4)0.45852 (17)0.53706 (11)0.0406 (6)
C10.1252 (4)0.6285 (2)0.38991 (12)0.0375 (8)
C20.0351 (5)0.6972 (2)0.35996 (13)0.0451 (9)
H20.03210.74520.37590.054*
C30.0446 (5)0.6949 (2)0.30704 (14)0.0564 (10)
H30.01640.74110.28780.068*
C40.1451 (6)0.6237 (3)0.28240 (14)0.0685 (12)
H40.15490.62370.24690.082*
C50.2288 (5)0.5545 (3)0.31059 (13)0.0597 (11)
H50.29380.50640.29400.072*
C60.2190 (4)0.5540 (2)0.36478 (12)0.0418 (8)
C70.2964 (4)0.4756 (2)0.39211 (13)0.0441 (9)
H70.35660.42870.37320.053*
C80.3751 (5)0.3772 (2)0.46352 (13)0.0487 (9)
H8A0.50350.38660.46600.058*
H8B0.35230.32120.44200.058*
C90.2966 (5)0.3621 (2)0.51577 (13)0.0518 (9)
H9A0.18770.32410.51350.062*
H9B0.38080.32800.53750.062*
C100.2644 (5)0.4709 (2)0.58655 (14)0.0456 (9)
H100.31290.42140.60630.055*
C110.2024 (5)0.5555 (2)0.61231 (12)0.0425 (8)
C120.2175 (5)0.5598 (3)0.66635 (14)0.0597 (11)
H120.28070.51160.68350.072*
C130.1419 (6)0.6324 (3)0.69363 (14)0.0690 (13)
H130.15580.63510.72900.083*
C140.0434 (5)0.7029 (2)0.66832 (14)0.0601 (11)
H140.01220.75160.68710.072*
C150.0266 (5)0.7018 (2)0.61546 (13)0.0447 (9)
H150.04060.74940.59920.054*
C160.1103 (4)0.6294 (2)0.58623 (13)0.0386 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0375 (2)0.0241 (2)0.0292 (2)0.00055 (19)0.0031 (2)0.00047 (19)
O10.0586 (15)0.0375 (12)0.0280 (12)0.0044 (11)0.0011 (12)0.0015 (10)
O20.0531 (14)0.0385 (11)0.0299 (12)0.0055 (11)0.0020 (12)0.0024 (10)
N10.0421 (17)0.0305 (13)0.0433 (16)0.0003 (14)0.0063 (14)0.0026 (12)
N20.0433 (15)0.0343 (13)0.0442 (16)0.0010 (13)0.0042 (15)0.0014 (14)
C10.045 (2)0.0355 (17)0.0317 (19)0.0063 (16)0.0010 (16)0.0012 (15)
C20.059 (2)0.0423 (18)0.034 (2)0.0008 (18)0.0047 (19)0.0003 (16)
C30.071 (3)0.060 (2)0.038 (2)0.003 (2)0.007 (2)0.0050 (19)
C40.097 (4)0.076 (3)0.032 (2)0.010 (3)0.003 (2)0.000 (2)
C50.078 (3)0.064 (2)0.037 (2)0.010 (2)0.011 (2)0.0115 (19)
C60.048 (2)0.0432 (18)0.0342 (19)0.0008 (18)0.0029 (17)0.0027 (16)
C70.044 (2)0.0427 (18)0.046 (2)0.0009 (17)0.0046 (19)0.0113 (16)
C80.051 (2)0.0358 (17)0.059 (2)0.0040 (16)0.001 (2)0.0021 (17)
C90.064 (3)0.0328 (15)0.059 (2)0.0092 (18)0.005 (2)0.0052 (17)
C100.048 (2)0.0410 (19)0.047 (2)0.0053 (17)0.0096 (19)0.0093 (17)
C110.049 (2)0.0425 (18)0.035 (2)0.0067 (19)0.0042 (17)0.0046 (16)
C120.077 (3)0.060 (2)0.042 (2)0.001 (2)0.009 (2)0.0095 (19)
C130.101 (4)0.074 (3)0.032 (2)0.008 (3)0.001 (2)0.002 (2)
C140.086 (3)0.055 (2)0.039 (2)0.008 (2)0.008 (2)0.0097 (19)
C150.059 (2)0.0396 (17)0.036 (2)0.0064 (17)0.0060 (19)0.0050 (16)
C160.043 (2)0.0393 (18)0.033 (2)0.0121 (17)0.0020 (17)0.0048 (15)
Geometric parameters (Å, º) top
Co—N21.838 (3)C6—C71.420 (4)
Co—N11.844 (3)C7—H70.9300
Co—O11.845 (2)C8—C91.499 (4)
Co—O21.850 (2)C8—H8A0.9700
O1—C11.322 (3)C8—H8B0.9700
O2—C161.318 (3)C9—H9A0.9700
N1—C71.296 (4)C9—H9B0.9700
N1—C81.477 (4)C10—C111.425 (4)
N2—C101.304 (4)C10—H100.9300
N2—C91.472 (4)C11—C161.407 (4)
C1—C21.401 (4)C11—C121.416 (4)
C1—C61.406 (4)C12—C131.353 (5)
C2—C31.383 (4)C12—H120.9300
C2—H20.9300C13—C141.387 (5)
C3—C41.394 (4)C13—H130.9300
C3—H30.9300C14—C151.385 (5)
C4—C51.359 (5)C14—H140.9300
C4—H40.9300C15—C161.404 (4)
C5—C61.416 (4)C15—H150.9300
C5—H50.9300
N2—Co—N185.95 (11)C6—C7—H7117.5
N2—Co—O1178.50 (11)N1—C8—C9107.5 (3)
N1—Co—O194.73 (10)N1—C8—H8A110.2
N2—Co—O294.18 (11)C9—C8—H8A110.2
N1—Co—O2178.61 (10)N1—C8—H8B110.2
O1—Co—O285.17 (8)C9—C8—H8B110.2
C1—O1—Co127.21 (19)H8A—C8—H8B108.5
C16—O2—Co127.4 (2)N2—C9—C8107.1 (2)
C7—N1—C8118.0 (3)N2—C9—H9A110.3
C7—N1—Co127.0 (2)C8—C9—H9A110.3
C8—N1—Co114.9 (2)N2—C9—H9B110.3
C10—N2—C9119.0 (3)C8—C9—H9B110.3
C10—N2—Co127.2 (2)H9A—C9—H9B108.5
C9—N2—Co113.7 (2)N2—C10—C11124.2 (3)
O1—C1—C2118.1 (3)N2—C10—H10117.9
O1—C1—C6123.6 (3)C11—C10—H10117.9
C2—C1—C6118.3 (3)C16—C11—C12119.4 (3)
C3—C2—C1121.1 (3)C16—C11—C10121.7 (3)
C3—C2—H2119.4C12—C11—C10118.6 (3)
C1—C2—H2119.4C13—C12—C11121.5 (3)
C2—C3—C4120.3 (3)C13—C12—H12119.3
C2—C3—H3119.9C11—C12—H12119.3
C4—C3—H3119.9C12—C13—C14119.4 (4)
C5—C4—C3119.6 (3)C12—C13—H13120.3
C5—C4—H4120.2C14—C13—H13120.3
C3—C4—H4120.2C15—C14—C13121.0 (3)
C4—C5—C6121.3 (3)C15—C14—H14119.5
C4—C5—H5119.3C13—C14—H14119.5
C6—C5—H5119.3C14—C15—C16120.6 (3)
C1—C6—C5119.2 (3)C14—C15—H15119.7
C1—C6—C7121.8 (3)C16—C15—H15119.7
C5—C6—C7118.9 (3)O2—C16—C15118.4 (3)
N1—C7—C6125.1 (3)O2—C16—C11123.5 (3)
N1—C7—H7117.5C15—C16—C11118.1 (3)
N2—Co—O1—C1111 (4)C4—C5—C6—C11.9 (6)
N1—Co—O1—C16.0 (3)C4—C5—C6—C7174.8 (3)
O2—Co—O1—C1175.4 (3)C8—N1—C7—C6179.0 (3)
N2—Co—O2—C169.6 (3)Co—N1—C7—C63.5 (5)
N1—Co—O2—C1686 (4)C1—C6—C7—N10.0 (5)
O1—Co—O2—C16171.8 (3)C5—C6—C7—N1176.7 (3)
N2—Co—N1—C7179.5 (3)C7—N1—C8—C9160.4 (3)
O1—Co—N1—C70.8 (3)Co—N1—C8—C921.7 (3)
O2—Co—N1—C785 (4)C10—N2—C9—C8150.1 (3)
N2—Co—N1—C83.0 (2)Co—N2—C9—C833.2 (3)
O1—Co—N1—C8178.4 (2)N1—C8—C9—N233.4 (3)
O2—Co—N1—C892 (4)C9—N2—C10—C11169.5 (3)
N1—Co—N2—C10166.0 (3)Co—N2—C10—C116.6 (5)
O1—Co—N2—C1077 (4)N2—C10—C11—C166.8 (5)
O2—Co—N2—C1012.6 (3)N2—C10—C11—C12179.9 (3)
N1—Co—N2—C917.7 (2)C16—C11—C12—C131.4 (6)
O1—Co—N2—C999 (4)C10—C11—C12—C13171.9 (4)
O2—Co—N2—C9163.7 (2)C11—C12—C13—C141.8 (6)
Co—O1—C1—C2169.4 (2)C12—C13—C14—C152.3 (6)
Co—O1—C1—C610.4 (4)C13—C14—C15—C160.4 (5)
O1—C1—C2—C3177.2 (3)Co—O2—C16—C15179.4 (2)
C6—C1—C2—C33.0 (5)Co—O2—C16—C110.4 (4)
C1—C2—C3—C40.2 (5)C14—C15—C16—O2177.4 (3)
C2—C3—C4—C52.3 (6)C14—C15—C16—C113.6 (5)
C3—C4—C5—C61.3 (6)C12—C11—C16—O2177.0 (3)
O1—C1—C6—C5176.2 (3)C10—C11—C16—O29.9 (5)
C2—C1—C6—C54.0 (5)C12—C11—C16—C154.0 (5)
O1—C1—C6—C77.2 (5)C10—C11—C16—C15169.1 (3)
C2—C1—C6—C7172.7 (3)
 

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