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The title CoII complex, [Co(C7H4FO2)2(C6H6N2O)2(H2O)2], is monomeric and centrosymmetric. It contains two 4-fluoro­benzoate and two nicotinamide ligands and two water mol­ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Co atom form a slightly distorted square-planar arrangement, while the distorted octa­hedral coordination is completed by the two N atoms in the axial positions. In the crystal structure, O—H...O and N—H...O hydrogen bonds link the mol­ecules, to form a two-dimensional network parallel to the (10\overline{1}) plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807016534/ci2331sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807016534/ci2331Isup2.hkl
Contains datablock I

CCDC reference: 647154

Key indicators

  • Single-crystal X-ray study
  • T = 294 K
  • Mean [sigma](C-C)= 0.003 Å
  • R factor = 0.033
  • wR factor = 0.093
  • Data-to-parameter ratio = 13.2

checkCIF/PLATON results

No syntax errors found


No errors found in this datablock

Computing details top

Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

Diaquabis(4-fluorobenzoato-κO)bis(nicotinamide-κN1)cobalt(II) top
Crystal data top
[Co(C7H4FO2)2(C6H6N2O)2(H2O)2]F(000) = 634
Mr = 617.43Dx = 1.540 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 25 reflections
a = 12.003 (2) Åθ = 4.6–22.7°
b = 8.928 (4) ŵ = 0.72 mm1
c = 12.4219 (18) ÅT = 294 K
β = 90.434 (13)°Block, pink
V = 1331.2 (7) Å30.25 × 0.20 × 0.15 mm
Z = 2
Data collection top
Enraf–Nonius TurboCAD-4
diffractometer
2184 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.018
Graphite monochromatorθmax = 26.3°, θmin = 2.4°
nonprofiled ω scansh = 014
Absorption correction: ψ scan
(North et al., 1968)
k = 011
Tmin = 0.782, Tmax = 0.898l = 1515
2815 measured reflections3 standard reflections every 120 min
2685 independent reflections intensity decay: 1%
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0508P)2 + 0.4873P]
where P = (Fo2 + 2Fc2)/3
2685 reflections(Δ/σ)max = 0.001
203 parametersΔρmax = 0.26 e Å3
0 restraintsΔρmin = 0.34 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
Co0.00000.00000.00000.02665 (13)
F0.63383 (13)0.3643 (2)0.01561 (17)0.0839 (6)
O10.16714 (11)0.04626 (16)0.02183 (12)0.0359 (3)
O20.16817 (13)0.1447 (2)0.18737 (13)0.0517 (4)
O30.15791 (13)0.65701 (15)0.20355 (13)0.0415 (4)
O40.03922 (13)0.08378 (16)0.15636 (12)0.0338 (3)
H410.029 (3)0.102 (4)0.176 (3)0.082 (11)*
H420.072 (2)0.170 (4)0.160 (2)0.060 (8)*
N10.02124 (13)0.22126 (17)0.06923 (13)0.0295 (4)
N20.23869 (18)0.4376 (2)0.2379 (2)0.0519 (6)
H210.231 (3)0.346 (4)0.237 (3)0.077 (10)*
H220.294 (2)0.480 (3)0.264 (2)0.049 (7)*
C10.21235 (17)0.1190 (2)0.09758 (17)0.0339 (4)
C20.32609 (16)0.1833 (2)0.07556 (17)0.0339 (4)
C30.3840 (2)0.1472 (3)0.0178 (2)0.0530 (6)
H30.35290.08090.06690.064*
C40.4875 (2)0.2087 (4)0.0384 (2)0.0646 (8)
H40.52640.18530.10130.078*
C50.53135 (19)0.3044 (3)0.0352 (2)0.0533 (6)
C60.4769 (2)0.3445 (3)0.1274 (2)0.0519 (6)
H60.50870.41150.17560.062*
C70.37333 (18)0.2829 (3)0.14734 (18)0.0419 (5)
H70.33480.30870.20990.050*
C80.11999 (17)0.2898 (2)0.06758 (17)0.0343 (5)
H80.18060.23960.03760.041*
C90.13641 (18)0.4322 (2)0.10845 (19)0.0383 (5)
H90.20660.47630.10640.046*
C100.04678 (17)0.5073 (2)0.15223 (17)0.0344 (4)
H100.05560.60350.17970.041*
C110.05661 (16)0.4386 (2)0.15503 (15)0.0284 (4)
C120.06534 (16)0.2950 (2)0.11275 (16)0.0290 (4)
H120.13440.24780.11470.035*
C130.15555 (17)0.5188 (2)0.20055 (16)0.0317 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.02554 (19)0.01760 (19)0.0367 (2)0.00112 (14)0.00894 (14)0.00336 (15)
F0.0402 (9)0.1002 (14)0.1112 (15)0.0280 (9)0.0111 (9)0.0015 (12)
O10.0288 (7)0.0283 (7)0.0506 (9)0.0036 (6)0.0048 (6)0.0022 (6)
O20.0370 (9)0.0762 (12)0.0417 (9)0.0058 (8)0.0074 (7)0.0004 (8)
O30.0452 (9)0.0173 (7)0.0617 (10)0.0001 (6)0.0197 (7)0.0034 (6)
O40.0336 (8)0.0247 (7)0.0431 (8)0.0023 (6)0.0117 (6)0.0014 (6)
N10.0314 (8)0.0205 (7)0.0364 (9)0.0006 (6)0.0083 (7)0.0026 (7)
N20.0460 (12)0.0210 (9)0.0882 (16)0.0006 (9)0.0372 (11)0.0042 (10)
C10.0307 (10)0.0291 (10)0.0419 (11)0.0027 (8)0.0009 (8)0.0094 (9)
C20.0305 (10)0.0335 (11)0.0376 (11)0.0003 (8)0.0003 (8)0.0046 (8)
C30.0411 (13)0.0653 (17)0.0526 (15)0.0116 (12)0.0073 (11)0.0168 (12)
C40.0428 (14)0.088 (2)0.0632 (17)0.0125 (14)0.0198 (12)0.0173 (16)
C50.0307 (11)0.0597 (16)0.0696 (17)0.0129 (11)0.0028 (11)0.0033 (14)
C60.0458 (14)0.0509 (14)0.0590 (15)0.0118 (11)0.0093 (11)0.0053 (12)
C70.0387 (12)0.0462 (13)0.0406 (12)0.0008 (10)0.0005 (9)0.0011 (10)
C80.0309 (10)0.0261 (10)0.0458 (12)0.0022 (8)0.0103 (9)0.0020 (9)
C90.0314 (11)0.0292 (10)0.0542 (13)0.0061 (9)0.0083 (9)0.0044 (10)
C100.0386 (11)0.0211 (9)0.0434 (11)0.0034 (8)0.0070 (9)0.0047 (8)
C110.0342 (10)0.0192 (8)0.0316 (9)0.0012 (8)0.0075 (8)0.0004 (7)
C120.0296 (9)0.0203 (9)0.0370 (10)0.0026 (7)0.0071 (8)0.0021 (8)
C130.0360 (10)0.0218 (9)0.0372 (10)0.0008 (8)0.0095 (8)0.0020 (8)
Geometric parameters (Å, º) top
Co—O12.0683 (14)C2—C11.504 (3)
Co—O1i2.0683 (14)C3—C41.382 (3)
Co—O42.1307 (15)C3—H30.93
Co—O4i2.1307 (15)C4—H40.93
Co—N1i2.1704 (17)C5—C41.360 (4)
Co—N12.1704 (17)C6—C51.362 (4)
F—C51.362 (3)C6—H60.93
O1—C11.268 (3)C7—C61.380 (3)
O2—C11.253 (3)C7—H70.93
O3—C131.235 (2)C8—C91.384 (3)
O4—H410.87 (4)C8—H80.93
O4—H420.86 (3)C9—C101.376 (3)
N1—C81.334 (3)C9—H90.93
N1—C121.340 (2)C10—H100.93
N2—C131.315 (3)C11—C101.385 (3)
N2—H210.83 (3)C11—C121.390 (3)
N2—H220.83 (3)C11—C131.494 (3)
C2—C71.384 (3)C12—H120.93
C2—C31.385 (3)
O1—Co—O1i180C4—C3—H3119.7
O1—Co—O491.04 (6)C2—C3—H3119.7
O1i—Co—O488.96 (6)C5—C4—C3118.5 (2)
O1—Co—O4i88.96 (6)C5—C4—H4120.8
O1i—Co—O4i91.04 (6)C3—C4—H4120.8
O4—Co—O4i180C4—C5—F118.7 (2)
O1—Co—N1i90.73 (6)C4—C5—C6123.0 (2)
O1i—Co—N1i89.27 (6)F—C5—C6118.3 (2)
O4—Co—N1i89.09 (6)C5—C6—C7118.2 (2)
O4i—Co—N1i90.91 (6)C5—C6—H6120.9
O1—Co—N189.27 (6)C7—C6—H6120.9
O1i—Co—N190.73 (6)C6—C7—C2120.9 (2)
O4—Co—N190.91 (6)C6—C7—H7119.6
O4i—Co—N189.09 (6)C2—C7—H7119.6
N1i—Co—N1180N1—C8—C9123.02 (18)
Co—O4—H42117.3 (19)N1—C8—H8118.5
Co—O4—H4197 (2)C9—C8—H8118.5
H42—O4—H41104 (3)C10—C9—C8118.66 (19)
C1—O1—Co128.34 (13)C10—C9—H9120.7
C8—N1—C12117.84 (16)C8—C9—H9120.7
C8—N1—Co121.23 (12)C9—C10—C11119.44 (18)
C12—N1—Co120.90 (13)C9—C10—H10120.3
C13—N2—H22119.5 (18)C11—C10—H10120.3
C13—N2—H21117 (2)C10—C11—C12118.01 (17)
H22—N2—H21123 (3)C10—C11—C13120.43 (17)
O2—C1—O1125.02 (19)C12—C11—C13121.54 (17)
O2—C1—C2118.0 (2)N1—C12—C11123.01 (17)
O1—C1—C2116.96 (18)N1—C12—H12118.5
C7—C2—C3118.9 (2)C11—C12—H12118.5
C7—C2—C1120.26 (19)O3—C13—N2121.52 (19)
C3—C2—C1120.8 (2)O3—C13—C11120.55 (18)
C4—C3—C2120.5 (2)N2—C13—C11117.92 (17)
O4—Co—O1—C19.09 (17)C3—C2—C1—O18.4 (3)
O4i—Co—O1—C1170.91 (17)C7—C2—C3—C40.5 (4)
N1i—Co—O1—C198.19 (17)C1—C2—C3—C4178.8 (3)
N1—Co—O1—C181.81 (17)C3—C2—C7—C60.7 (4)
O1—Co—N1—C8155.13 (16)C1—C2—C7—C6179.1 (2)
O1i—Co—N1—C824.87 (16)C2—C3—C4—C50.5 (5)
O4—Co—N1—C864.10 (16)F—C5—C4—C3179.4 (3)
O4i—Co—N1—C8115.90 (16)C6—C5—C4—C31.3 (5)
O1—Co—N1—C1223.22 (15)C7—C6—C5—C41.1 (4)
O1i—Co—N1—C12156.78 (15)C7—C6—C5—F179.6 (2)
O4—Co—N1—C12114.25 (15)C2—C7—C6—C50.1 (4)
O4i—Co—N1—C1265.75 (15)N1—C8—C9—C100.5 (3)
Co—O1—C1—O219.1 (3)C8—C9—C10—C110.5 (3)
Co—O1—C1—C2158.65 (13)C12—C11—C10—C90.1 (3)
C12—N1—C8—C90.0 (3)C13—C11—C10—C9179.0 (2)
Co—N1—C8—C9178.38 (17)C10—C11—C12—N10.4 (3)
C8—N1—C12—C110.4 (3)C13—C11—C12—N1178.51 (18)
Co—N1—C12—C11177.96 (14)C10—C11—C13—O323.8 (3)
C7—C2—C1—O27.9 (3)C12—C11—C13—O3155.1 (2)
C3—C2—C1—O2173.7 (2)C10—C11—C13—N2155.6 (2)
C7—C2—C1—O1170.0 (2)C12—C11—C13—N225.6 (3)
Symmetry code: (i) x, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N2—H21···O3ii0.82 (4)2.27 (4)2.886 (3)132 (3)
N2—H22···O4iii0.83 (2)2.30 (2)2.969 (3)139 (2)
O4—H41···O20.87 (4)1.72 (4)2.580 (2)168 (4)
O4—H42···O3iv0.87 (3)1.93 (3)2.778 (2)165 (2)
Symmetry codes: (ii) x1/2, y1/2, z1/2; (iii) x1/2, y+1/2, z1/2; (iv) x, y+1, z.
 

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