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The title compound, [Co(C15H14NO2)2]·H2O, is a mononuclear cobalt(II) compound. The CoII atom, located on an inversion centre, is coordinated by two N atoms and two O atoms from two Schiff base ligands in a square-planar geometry. O—H...O hydrogen bonding involving the water mol­ecule, located on a twofold axis, links the complex mol­ecules into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045697/ci2205sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045697/ci2205Isup2.hkl
Contains datablock I

CCDC reference: 629522

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.054
  • wR factor = 0.170
  • Data-to-parameter ratio = 17.9

checkCIF/PLATON results

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Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT731_ALERT_1_C Bond Calc 0.83(3), Rep 0.831(10) ...... 3.00 su-Ra O1W -H1 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.83(3), Rep 0.831(10) ...... 3.00 su-Ra O1W -H1 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.94(3), Rep 1.934(11) ...... 2.73 su-Ra H1 -O1 1.555 6.656
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXL97.

trans-Bis{2-[(4-oxidobenzylideneamino)methyl]phenolato}cobalt(II) monohydrate top
Crystal data top
[Co(C15H14NO2)2]·H2OF(000) = 1164
Mr = 557.49Dx = 1.400 Mg m3
Orthorhombic, PbcnMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2n 2abCell parameters from 2116 reflections
a = 15.402 (3) Åθ = 3.8–28.4°
b = 11.022 (2) ŵ = 0.69 mm1
c = 15.585 (3) ÅT = 292 K
V = 2645.7 (9) Å3Block, red
Z = 40.30 × 0.20 × 0.13 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
3182 independent reflections
Radiation source: fine-focus sealed tube2347 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.063
φ and ω scansθmax = 28.4°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2020
Tmin = 0.819, Tmax = 0.916k = 1410
15703 measured reflectionsl = 1820
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)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.170H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0964P)2 + 0.8044P]
where P = (Fo2 + 2Fc2)/3
3182 reflections(Δ/σ)max = 0.001
178 parametersΔρmax = 0.91 e Å3
1 restraintΔρmin = 0.78 e Å3
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
C10.02336 (17)0.7295 (3)0.42583 (18)0.0441 (6)
C20.02867 (18)0.8144 (3)0.38238 (16)0.0423 (6)
C30.08707 (19)0.7696 (3)0.32096 (19)0.0542 (7)
H30.12050.82360.28910.065*
C40.0957 (2)0.6464 (3)0.3071 (2)0.0645 (9)
H40.13660.61880.26780.077*
C50.0445 (2)0.5628 (3)0.3507 (2)0.0666 (9)
H50.05100.48010.34100.080*
C60.0156 (2)0.6046 (3)0.4078 (2)0.0549 (7)
H60.05200.54970.43530.066*
C70.08785 (18)0.7716 (3)0.48562 (17)0.0438 (6)
H70.13080.71700.50190.053*
C80.16824 (18)0.9123 (3)0.56991 (18)0.0488 (7)
H8A0.19850.83890.58670.059*
H8B0.15020.95400.62170.059*
C90.2293 (2)0.9932 (3)0.5193 (2)0.0492 (7)
H9A0.19761.06410.49980.059*
H9B0.27551.02070.55680.059*
C100.26893 (16)0.9308 (2)0.44261 (17)0.0429 (6)
C110.2438 (2)0.9595 (3)0.36051 (19)0.0546 (7)
H110.20141.01820.35190.066*
C120.2807 (2)0.9022 (3)0.29034 (19)0.0578 (8)
H120.26290.92320.23530.069*
C130.3439 (2)0.8137 (3)0.30123 (18)0.0507 (7)
C140.36970 (19)0.7831 (3)0.38347 (18)0.0498 (7)
H140.41210.72420.39200.060*
C150.33179 (18)0.8409 (3)0.45287 (18)0.0464 (6)
H150.34880.81910.50800.056*
Co10.00001.00000.50000.0373 (2)
N10.09092 (15)0.8800 (2)0.51878 (15)0.0433 (5)
O10.02273 (14)0.93432 (18)0.39454 (11)0.0490 (5)
O20.37856 (19)0.7621 (3)0.22971 (15)0.0743 (7)
H20.41300.70900.24380.112*
O1W0.50000.5761 (3)0.25000.0573 (8)
H10.493 (2)0.531 (3)0.2080 (16)0.058 (11)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0393 (12)0.0464 (15)0.0467 (14)0.0024 (11)0.0094 (11)0.0037 (12)
C20.0418 (13)0.0494 (15)0.0358 (13)0.0046 (11)0.0064 (10)0.0012 (11)
C30.0486 (15)0.0688 (19)0.0451 (15)0.0048 (14)0.0011 (12)0.0059 (14)
C40.0620 (19)0.078 (2)0.0534 (17)0.0134 (17)0.0073 (15)0.0148 (17)
C50.075 (2)0.0548 (19)0.070 (2)0.0134 (17)0.0201 (18)0.0130 (17)
C60.0566 (17)0.0476 (16)0.0605 (18)0.0028 (13)0.0139 (14)0.0007 (14)
C70.0389 (13)0.0480 (15)0.0446 (13)0.0069 (11)0.0070 (11)0.0115 (12)
C80.0434 (14)0.0588 (17)0.0442 (14)0.0082 (12)0.0051 (11)0.0039 (12)
C90.0451 (16)0.0509 (17)0.0515 (15)0.0019 (12)0.0019 (13)0.0039 (12)
C100.0368 (13)0.0438 (14)0.0481 (14)0.0062 (10)0.0020 (11)0.0055 (11)
C110.0448 (15)0.0619 (18)0.0572 (17)0.0054 (13)0.0051 (13)0.0145 (15)
C120.0562 (17)0.073 (2)0.0447 (16)0.0005 (15)0.0080 (13)0.0103 (14)
C130.0507 (16)0.0554 (17)0.0460 (15)0.0054 (13)0.0033 (12)0.0059 (13)
C140.0508 (16)0.0453 (15)0.0534 (16)0.0039 (12)0.0056 (13)0.0005 (13)
C150.0462 (14)0.0507 (15)0.0425 (14)0.0006 (12)0.0075 (11)0.0037 (12)
Co10.0360 (3)0.0424 (3)0.0335 (3)0.00496 (19)0.00151 (17)0.00477 (19)
N10.0394 (11)0.0502 (13)0.0403 (11)0.0038 (10)0.0007 (9)0.0093 (10)
O10.0645 (12)0.0479 (11)0.0345 (9)0.0094 (9)0.0052 (8)0.0009 (8)
O20.0909 (18)0.0830 (18)0.0492 (12)0.0160 (14)0.0026 (12)0.0122 (12)
O1W0.090 (2)0.0437 (16)0.0381 (16)0.0000.0049 (14)0.000
Geometric parameters (Å, º) top
C1—C21.406 (4)C9—H9A0.97
C1—C61.410 (4)C9—H9B0.97
C1—C71.439 (4)C10—C111.373 (4)
C2—O11.338 (3)C10—C151.395 (4)
C2—C31.404 (4)C11—C121.384 (4)
C3—C41.381 (5)C11—H110.93
C3—H30.93C12—C131.389 (4)
C4—C51.390 (5)C12—H120.93
C4—H40.93C13—O21.361 (4)
C5—C61.364 (5)C13—C141.384 (4)
C5—H50.93C14—C151.384 (4)
C6—H60.93C14—H140.93
C7—N11.303 (4)C15—H150.93
C7—H70.93Co1—O1i1.8297 (19)
C8—N11.476 (4)Co1—O11.8297 (19)
C8—C91.517 (4)Co1—N11.948 (2)
C8—H8A0.97Co1—N1i1.948 (2)
C8—H8B0.97O2—H20.82
C9—C101.507 (4)O1W—H10.831 (10)
C2—C1—C6120.4 (3)C8—C9—H9B108.9
C2—C1—C7119.4 (3)H9A—C9—H9B107.7
C6—C1—C7120.2 (3)C11—C10—C15117.7 (3)
O1—C2—C3119.2 (3)C11—C10—C9121.3 (3)
O1—C2—C1123.4 (3)C15—C10—C9121.0 (2)
C3—C2—C1117.3 (3)C10—C11—C12121.1 (3)
C4—C3—C2121.0 (3)C10—C11—H11119.5
C4—C3—H3119.5C12—C11—H11119.5
C2—C3—H3119.5C11—C12—C13120.7 (3)
C3—C4—C5121.4 (3)C11—C12—H12119.6
C3—C4—H4119.3C13—C12—H12119.6
C5—C4—H4119.3O2—C13—C14123.0 (3)
C6—C5—C4118.7 (3)O2—C13—C12117.9 (3)
C6—C5—H5120.7C14—C13—C12119.1 (3)
C4—C5—H5120.7C13—C14—C15119.4 (3)
C5—C6—C1121.1 (3)C13—C14—H14120.3
C5—C6—H6119.4C15—C14—H14120.3
C1—C6—H6119.4C14—C15—C10122.0 (2)
N1—C7—C1125.3 (2)C14—C15—H15119.0
N1—C7—H7117.4C10—C15—H15119.0
C1—C7—H7117.4O1i—Co1—O1180
N1—C8—C9111.1 (2)O1i—Co1—N189.77 (9)
N1—C8—H8A109.4O1—Co1—N190.23 (9)
C9—C8—H8A109.4O1i—Co1—N1i90.23 (9)
N1—C8—H8B109.4O1—Co1—N1i89.77 (9)
C9—C8—H8B109.4N1—Co1—N1i180
H8A—C8—H8B108.0C7—N1—C8117.7 (2)
C10—C9—C8113.3 (2)C7—N1—Co1122.5 (2)
C10—C9—H9A108.9C8—N1—Co1119.82 (18)
C8—C9—H9A108.9C2—O1—Co1122.08 (16)
C10—C9—H9B108.9C13—O2—H2109.5
C6—C1—C2—O1177.9 (3)C11—C12—C13—O2179.0 (3)
C7—C1—C2—O11.2 (4)C11—C12—C13—C140.1 (5)
C6—C1—C2—C30.5 (4)O2—C13—C14—C15179.3 (3)
C7—C1—C2—C3176.3 (2)C12—C13—C14—C150.2 (5)
O1—C2—C3—C4179.4 (3)C13—C14—C15—C100.9 (4)
C1—C2—C3—C43.0 (4)C11—C10—C15—C141.3 (4)
C2—C3—C4—C52.7 (5)C9—C10—C15—C14179.4 (3)
C3—C4—C5—C60.3 (5)C1—C7—N1—C8172.0 (2)
C4—C5—C6—C13.0 (5)C1—C7—N1—Co16.0 (4)
C2—C1—C6—C52.6 (4)C9—C8—N1—C7103.1 (3)
C7—C1—C6—C5179.3 (3)C9—C8—N1—Co174.9 (3)
C2—C1—C7—N116.3 (4)O1i—Co1—N1—C7149.7 (2)
C6—C1—C7—N1166.9 (3)O1—Co1—N1—C730.3 (2)
N1—C8—C9—C1065.6 (3)O1i—Co1—N1—C832.4 (2)
C8—C9—C10—C11107.8 (3)O1—Co1—N1—C8147.6 (2)
C8—C9—C10—C1571.5 (3)C3—C2—O1—Co1146.3 (2)
C15—C10—C11—C121.0 (4)C1—C2—O1—Co136.3 (3)
C9—C10—C11—C12179.8 (3)N1—Co1—O1—C244.7 (2)
C10—C11—C12—C130.3 (5)N1i—Co1—O1—C2135.3 (2)
Symmetry code: (i) x, y+2, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1···O1ii0.83 (1)1.93 (1)2.764 (3)176 (4)
O2—H2···O1W0.821.992.793 (4)167
Symmetry code: (ii) x+1/2, y1/2, z+1/2.
 

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