Acta Cryst. (2009). E65, m1130-m1131 [ doi:10.1107/S1600536809033200 ]
![[kappa]](/logos/entities/kappa_rmgif.gif)
N1)cobalt(II) bis(4-formylbenzoate) dihydrateThe asymmetric unit of the crystal structure of the title complex, [Co(C6H6N2O)2(H2O)4](C8H5O3)2·2H2O, contains one-half of the complex cation with the CoII ion located on an inversion center, a 4-formylbenzoate (FB) counter-anion and an uncoordinated water molecule. The four O atoms in the equatorial plane around the CoII ion form a slightly distorted square-planar arrangement with an average Co-O bond length of 2.086 Å; the slightly distorted octahedral coordination is completed by the two N atoms of the isonicotinamide (INA) ligands at a slightly longer distance [2.1603 (14) Å] in the axial positions. The dihedral angle between the carboxylate group and the attached benzene ring is 5.93 (13)°, while the pyridine and benzene rings are oriented at a dihedral angle of 3.09 (6)°. In the crystal structure, O-H
O, N-HO and C-HO hydrogen bonds link the molecules into a three-dimensional network. ![[pi]](/logos/entities/pi_rmgif.gif)
- Contacts between the benzene and pyridine rings [centroid-centroid distance = 3.758 (1) Å] may further stabilize the crystal structure.
The title compound was prepared by the reaction of CoSO4.7H2O (1.41 g, 5 mmol) in H2O (25 ml) and INA (1.22 g, 10 mmol) in H2O (40 ml) with sodium 4-formylbenzoate (1.72 g, 10 mmol) in H2O (50 ml). The mixture was filtered and set aside to crystallize at ambient temperature for several days, giving orange single crystals.
Atoms H51, H52, H61, H62, H71 and H72 (for H2O) and H14 (for CH) were located in difference Fourier map and refined isotropically, with restrains of O5—H51 = 0.916 (13), O5—H52 = 0.865 (14), O6—H61 = 0.899 (13), O6—H62 = 0.871 (14), O7—H71 = 0.892 (14), O7—H72 = 0.935 (13) Å and H51—O5—H52 = 106.6 (16), H61—O6—H62 = 106.4 (16), H71—O7—H72 = 106.5 (15) °. The remaining H atoms were positioned geometrically with N—H = 0.86 Å (for NH2) and C—H = 0.93 Å, for aromatic H atoms and constrained to ride on their parent atoms, with Uiso(H) = 1.2Ueq(C,N).
Data collection: APEX2 (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: Mercury (Macrae et al., 2006); software used to prepare material for publication: WinGX (Farrugia, 1999) and PLATON (Spek, 2009).
![[Figure 1]](./xu2594fig1thm.gif)
| Fig. 1. The structure of the title molecule with the atom-numbering scheme. Displacement ellipsoids are drawn at the 50% probability level. Primed atoms are generated by the symmetry operator:(') -x, -y, -z. Dashed line indicates the hydrogen-bonding. |
| [Co(C6H6N2O)2(H2O)4](C8H5O3)2·2H2O | Z = 1 |
| Mr = 709.53 | F(000) = 369 |
| Triclinic, P1 | Dx = 1.548 Mg m−3 |
| Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
| a = 6.4490 (2) Å | Cell parameters from 4050 reflections |
| b = 6.8836 (3) Å | θ = 1.1–28.4° |
| c = 18.1792 (5) Å | µ = 0.64 mm−1 |
| α = 81.967 (3)° | T = 100 K |
| β = 84.681 (3)° | Rod-shaped, orange |
| γ = 72.564 (2)° | 0.17 × 0.08 × 0.04 mm |
| V = 761.28 (5) Å3 |
| Bruker Kappa APEXII CCD area-detector diffractometer | 3780 independent reflections |
| Radiation source: fine-focus sealed tube | 2884 reflections with I > 2σ(I) |
| graphite | Rint = 0.054 |
| φ and ω scans | θmax = 28.4°, θmin = 1.1° |
| Absorption correction: multi-scan (SADABS; Bruker, 2005) | h = −8→8 |
| Tmin = 0.943, Tmax = 0.978 | k = −9→8 |
| 13740 measured reflections | l = −24→24 |
| Refinement on F2 | Primary atom site location: structure-invariant direct methods |
| Least-squares matrix: full | Secondary atom site location: difference Fourier map |
| R[F2 > 2σ(F2)] = 0.034 | Hydrogen site location: inferred from neighbouring sites |
| wR(F2) = 0.074 | H atoms treated by a mixture of independent and constrained refinement |
| S = 0.98 | w = 1/[σ2(Fo2) + (0.0308P)2] where P = (Fo2 + 2Fc2)/3 |
| 3780 reflections | (Δ/σ)max < 0.001 |
| 236 parameters | Δρmax = 0.36 e Å−3 |
| 9 restraints | Δρmin = −0.41 e Å−3 |
| [Co(C6H6N2O)2(H2O)4](C8H5O3)2·2H2O | γ = 72.564 (2)° |
| Mr = 709.53 | V = 761.28 (5) Å3 |
| Triclinic, P1 | Z = 1 |
| a = 6.4490 (2) Å | Mo Kα radiation |
| b = 6.8836 (3) Å | µ = 0.64 mm−1 |
| c = 18.1792 (5) Å | T = 100 K |
| α = 81.967 (3)° | 0.17 × 0.08 × 0.04 mm |
| β = 84.681 (3)° |
| Bruker Kappa APEXII CCD area-detector diffractometer | 3780 independent reflections |
| Absorption correction: multi-scan (SADABS; Bruker, 2005) | 2884 reflections with I > 2σ(I) |
| Tmin = 0.943, Tmax = 0.978 | Rint = 0.054 |
| 13740 measured reflections | θmax = 28.4° |
| R[F2 > 2σ(F2)] = 0.034 | H atoms treated by a mixture of independent and constrained refinement |
| wR(F2) = 0.074 | Δρmax = 0.36 e Å−3 |
| S = 0.98 | Δρmin = −0.41 e Å−3 |
| 3780 reflections | Absolute structure: ? |
| 236 parameters | Flack parameter: ? |
| 9 restraints | Rogers parameter: ? |
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. |
| x | y | z | Uiso*/Ueq | ||
| Co1 | 0.0000 | 0.0000 | 0.0000 | 0.01071 (11) | |
| O1 | −0.3206 (2) | 0.68183 (19) | −0.08763 (7) | 0.0168 (3) | |
| O2 | 0.0316 (2) | 0.55083 (19) | −0.12091 (7) | 0.0154 (3) | |
| O3 | 0.6316 (2) | −0.2347 (2) | 0.31750 (7) | 0.0191 (3) | |
| O4 | −0.5540 (2) | 0.7430 (2) | −0.46372 (7) | 0.0249 (3) | |
| O5 | 0.1816 (2) | 0.2025 (2) | −0.02613 (7) | 0.0129 (3) | |
| H51 | 0.226 (3) | 0.251 (3) | 0.0122 (9) | 0.015* | |
| H52 | 0.122 (3) | 0.309 (2) | −0.0568 (9) | 0.015* | |
| O6 | 0.2398 (2) | −0.2399 (2) | −0.04719 (7) | 0.0154 (3) | |
| H61 | 0.382 (2) | −0.268 (3) | −0.0613 (10) | 0.015* | |
| H62 | 0.189 (3) | −0.321 (3) | −0.0685 (10) | 0.015* | |
| O7 | 0.1474 (2) | 0.1218 (2) | 0.58230 (7) | 0.0212 (3) | |
| H71 | 0.222 (3) | 0.165 (3) | 0.6122 (9) | 0.015* | |
| H72 | 0.239 (3) | −0.002 (2) | 0.5679 (10) | 0.015* | |
| N1 | 0.1381 (2) | −0.0933 (2) | 0.10768 (8) | 0.0118 (3) | |
| N2 | 0.3064 (2) | −0.1744 (2) | 0.38109 (8) | 0.0159 (4) | |
| H2A | 0.3647 | −0.1901 | 0.4230 | 0.019* | |
| H2B | 0.1675 | −0.1461 | 0.3796 | 0.019* | |
| C1 | −0.1665 (3) | 0.6195 (3) | −0.13455 (10) | 0.0133 (4) | |
| C2 | −0.2240 (3) | 0.6309 (3) | −0.21448 (10) | 0.0119 (4) | |
| C3 | −0.0588 (3) | 0.5837 (3) | −0.26939 (10) | 0.0149 (4) | |
| H3 | 0.0859 | 0.5438 | −0.2570 | 0.018* | |
| C4 | −0.1087 (3) | 0.5957 (3) | −0.34277 (10) | 0.0164 (4) | |
| H4 | 0.0023 | 0.5630 | −0.3795 | 0.020* | |
| C5 | −0.3246 (3) | 0.6567 (3) | −0.36142 (10) | 0.0150 (4) | |
| C6 | −0.4913 (3) | 0.7031 (3) | −0.30633 (10) | 0.0146 (4) | |
| H6 | −0.6359 | 0.7427 | −0.3187 | 0.018* | |
| C7 | −0.4407 (3) | 0.6900 (3) | −0.23320 (10) | 0.0140 (4) | |
| H7 | −0.5517 | 0.7206 | −0.1964 | 0.017* | |
| C8 | 0.0137 (3) | −0.0686 (3) | 0.17118 (10) | 0.0130 (4) | |
| H8 | −0.1367 | −0.0279 | 0.1683 | 0.016* | |
| C9 | 0.0981 (3) | −0.1008 (3) | 0.24058 (10) | 0.0128 (4) | |
| H9 | 0.0057 | −0.0807 | 0.2830 | 0.015* | |
| C10 | 0.3216 (3) | −0.1633 (3) | 0.24610 (10) | 0.0114 (4) | |
| C11 | 0.4511 (3) | −0.1974 (3) | 0.18124 (10) | 0.0137 (4) | |
| H11 | 0.6018 | −0.2448 | 0.1830 | 0.016* | |
| C12 | 0.3547 (3) | −0.1602 (3) | 0.11403 (10) | 0.0146 (4) | |
| H12 | 0.4440 | −0.1827 | 0.0710 | 0.018* | |
| C13 | 0.4314 (3) | −0.1941 (3) | 0.31843 (10) | 0.0132 (4) | |
| C14 | −0.3744 (3) | 0.6684 (3) | −0.43957 (11) | 0.0203 (5) | |
| H14 | −0.251 (3) | 0.611 (3) | −0.4732 (11) | 0.025 (6)* |
| U11 | U22 | U33 | U12 | U13 | U23 | |
| Co1 | 0.0088 (2) | 0.0147 (2) | 0.00937 (19) | −0.00406 (16) | −0.00113 (14) | −0.00213 (14) |
| O1 | 0.0131 (7) | 0.0241 (8) | 0.0145 (7) | −0.0058 (6) | −0.0016 (5) | −0.0053 (6) |
| O2 | 0.0110 (7) | 0.0181 (7) | 0.0175 (7) | −0.0034 (6) | −0.0053 (5) | −0.0027 (6) |
| O3 | 0.0116 (7) | 0.0274 (8) | 0.0181 (7) | −0.0028 (6) | −0.0042 (6) | −0.0068 (6) |
| O4 | 0.0248 (8) | 0.0311 (9) | 0.0159 (7) | −0.0013 (7) | −0.0082 (6) | −0.0036 (6) |
| O5 | 0.0124 (7) | 0.0173 (7) | 0.0101 (7) | −0.0054 (6) | −0.0040 (5) | −0.0007 (5) |
| O6 | 0.0100 (7) | 0.0195 (8) | 0.0186 (7) | −0.0049 (6) | 0.0001 (6) | −0.0078 (6) |
| O7 | 0.0157 (8) | 0.0304 (9) | 0.0191 (7) | −0.0062 (7) | −0.0028 (6) | −0.0079 (6) |
| N1 | 0.0107 (8) | 0.0134 (8) | 0.0123 (8) | −0.0047 (7) | −0.0004 (6) | −0.0021 (6) |
| N2 | 0.0137 (8) | 0.0243 (9) | 0.0106 (8) | −0.0048 (7) | −0.0051 (6) | −0.0033 (7) |
| C1 | 0.0166 (10) | 0.0101 (10) | 0.0147 (9) | −0.0058 (8) | −0.0034 (8) | −0.0011 (7) |
| C2 | 0.0132 (10) | 0.0095 (9) | 0.0138 (9) | −0.0041 (8) | −0.0028 (7) | −0.0006 (7) |
| C3 | 0.0114 (10) | 0.0148 (10) | 0.0185 (10) | −0.0031 (8) | −0.0032 (8) | −0.0024 (8) |
| C4 | 0.0154 (10) | 0.0163 (10) | 0.0155 (10) | −0.0024 (8) | 0.0017 (8) | −0.0020 (8) |
| C5 | 0.0193 (10) | 0.0133 (10) | 0.0126 (9) | −0.0045 (8) | −0.0025 (8) | −0.0012 (8) |
| C6 | 0.0114 (10) | 0.0160 (10) | 0.0166 (10) | −0.0033 (8) | −0.0042 (8) | −0.0018 (8) |
| C7 | 0.0138 (10) | 0.0132 (10) | 0.0146 (9) | −0.0029 (8) | −0.0001 (8) | −0.0028 (8) |
| C8 | 0.0091 (9) | 0.0152 (10) | 0.0140 (9) | −0.0023 (8) | −0.0018 (7) | −0.0015 (8) |
| C9 | 0.0122 (10) | 0.0160 (10) | 0.0104 (9) | −0.0048 (8) | 0.0010 (7) | −0.0022 (7) |
| C10 | 0.0141 (10) | 0.0085 (9) | 0.0127 (9) | −0.0038 (8) | −0.0039 (7) | −0.0014 (7) |
| C11 | 0.0089 (9) | 0.0168 (10) | 0.0161 (10) | −0.0040 (8) | −0.0032 (7) | −0.0021 (8) |
| C12 | 0.0108 (10) | 0.0190 (10) | 0.0136 (9) | −0.0036 (8) | 0.0005 (7) | −0.0028 (8) |
| C13 | 0.0147 (10) | 0.0112 (10) | 0.0143 (9) | −0.0031 (8) | −0.0035 (8) | −0.0027 (7) |
| C14 | 0.0236 (12) | 0.0214 (11) | 0.0143 (10) | −0.0039 (10) | 0.0002 (9) | −0.0033 (9) |
| Co1—O5 | 2.0570 (13) | C2—C3 | 1.387 (2) |
| Co1—O5i | 2.0570 (13) | C3—C4 | 1.387 (2) |
| Co1—O6 | 2.1151 (12) | C3—H3 | 0.9300 |
| Co1—O6i | 2.1151 (12) | C4—H4 | 0.9300 |
| Co1—N1 | 2.1603 (14) | C5—C4 | 1.388 (3) |
| Co1—N1i | 2.1603 (14) | C5—C14 | 1.471 (3) |
| O1—C1 | 1.261 (2) | C6—C5 | 1.394 (2) |
| O2—C1 | 1.257 (2) | C6—C7 | 1.382 (2) |
| O3—C13 | 1.236 (2) | C6—H6 | 0.9300 |
| O4—C14 | 1.214 (2) | C7—C2 | 1.394 (2) |
| O5—H51 | 0.916 (13) | C7—H7 | 0.9300 |
| O5—H52 | 0.865 (14) | C8—H8 | 0.9300 |
| O6—H61 | 0.899 (13) | C9—C8 | 1.383 (2) |
| O6—H62 | 0.871 (14) | C9—C10 | 1.384 (2) |
| O7—H71 | 0.892 (14) | C9—H9 | 0.9300 |
| O7—H72 | 0.935 (13) | C10—C11 | 1.386 (2) |
| N1—C8 | 1.344 (2) | C10—C13 | 1.510 (2) |
| N1—C12 | 1.344 (2) | C11—C12 | 1.380 (2) |
| N2—C13 | 1.331 (2) | C11—H11 | 0.9300 |
| N2—H2A | 0.8600 | C12—H12 | 0.9300 |
| N2—H2B | 0.8600 | C14—H14 | 0.976 (19) |
| C2—C1 | 1.518 (2) | ||
| O5—Co1—O5i | 180.00 (4) | C4—C3—C2 | 120.16 (17) |
| O5—Co1—O6 | 93.11 (5) | C4—C3—H3 | 119.9 |
| O5i—Co1—O6 | 86.89 (5) | C3—C4—C5 | 119.95 (17) |
| O5—Co1—O6i | 86.89 (5) | C3—C4—H4 | 120.0 |
| O5i—Co1—O6i | 93.11 (5) | C5—C4—H4 | 120.0 |
| O5—Co1—N1 | 90.50 (5) | C4—C5—C6 | 120.09 (16) |
| O5i—Co1—N1 | 89.50 (5) | C4—C5—C14 | 119.15 (17) |
| O5—Co1—N1i | 89.50 (5) | C6—C5—C14 | 120.75 (17) |
| O5i—Co1—N1i | 90.50 (5) | C5—C6—H6 | 120.1 |
| O6—Co1—O6i | 180.00 (9) | C7—C6—C5 | 119.78 (17) |
| O6—Co1—N1 | 91.81 (5) | C7—C6—H6 | 120.1 |
| O6i—Co1—N1 | 88.19 (5) | C2—C7—H7 | 119.9 |
| O6—Co1—N1i | 88.19 (5) | C6—C7—C2 | 120.21 (17) |
| O6i—Co1—N1i | 91.81 (5) | C6—C7—H7 | 119.9 |
| N1i—Co1—N1 | 180.00 (3) | N1—C8—C9 | 123.34 (16) |
| Co1—O5—H51 | 118.1 (12) | N1—C8—H8 | 118.3 |
| Co1—O5—H52 | 114.2 (12) | C9—C8—H8 | 118.3 |
| H51—O5—H52 | 106.5 (16) | C8—C9—C10 | 119.24 (16) |
| Co1—O6—H61 | 136.9 (12) | C8—C9—H9 | 120.4 |
| Co1—O6—H62 | 114.8 (12) | C10—C9—H9 | 120.4 |
| H62—O6—H61 | 106.4 (16) | C9—C10—C11 | 117.81 (16) |
| H71—O7—H72 | 106.5 (15) | C9—C10—C13 | 123.74 (16) |
| C8—N1—Co1 | 121.76 (12) | C11—C10—C13 | 118.44 (16) |
| C12—N1—Co1 | 121.13 (12) | C10—C11—H11 | 120.3 |
| C12—N1—C8 | 116.80 (15) | C12—C11—C10 | 119.46 (17) |
| C13—N2—H2A | 120.0 | C12—C11—H11 | 120.3 |
| C13—N2—H2B | 120.0 | N1—C12—C11 | 123.26 (16) |
| H2A—N2—H2B | 120.0 | N1—C12—H12 | 118.4 |
| O2—C1—O1 | 125.45 (16) | C11—C12—H12 | 118.4 |
| O2—C1—C2 | 117.12 (16) | O3—C13—N2 | 122.54 (16) |
| O1—C1—C2 | 117.42 (16) | O3—C13—C10 | 119.36 (16) |
| C3—C2—C1 | 119.50 (16) | N2—C13—C10 | 118.09 (16) |
| C3—C2—C7 | 119.82 (16) | O4—C14—C5 | 124.77 (19) |
| C7—C2—C1 | 120.68 (16) | O4—C14—H14 | 119.5 (11) |
| C2—C3—H3 | 119.9 | C5—C14—H14 | 115.7 (11) |
| O5—Co1—N1—C8 | 119.00 (13) | C6—C5—C4—C3 | −0.9 (3) |
| O5i—Co1—N1—C8 | −61.00 (13) | C14—C5—C4—C3 | −179.95 (17) |
| O5—Co1—N1—C12 | −54.41 (14) | C4—C5—C14—O4 | −170.50 (19) |
| O5i—Co1—N1—C12 | 125.59 (14) | C6—C5—C14—O4 | 10.4 (3) |
| O6—Co1—N1—C8 | −147.87 (13) | C7—C6—C5—C4 | 0.6 (3) |
| O6i—Co1—N1—C8 | 32.13 (13) | C7—C6—C5—C14 | 179.65 (17) |
| O6—Co1—N1—C12 | 38.72 (14) | C5—C6—C7—C2 | 0.1 (3) |
| O6i—Co1—N1—C12 | −141.28 (14) | C6—C7—C2—C1 | 178.94 (16) |
| Co1—N1—C8—C9 | −171.09 (13) | C6—C7—C2—C3 | −0.5 (3) |
| C12—N1—C8—C9 | 2.6 (3) | C10—C9—C8—N1 | −0.6 (3) |
| Co1—N1—C12—C11 | 171.72 (14) | C8—C9—C10—C11 | −2.1 (3) |
| C8—N1—C12—C11 | −2.0 (3) | C8—C9—C10—C13 | 177.26 (16) |
| C3—C2—C1—O1 | 173.53 (16) | C9—C10—C11—C12 | 2.6 (3) |
| C3—C2—C1—O2 | −5.6 (2) | C13—C10—C11—C12 | −176.75 (16) |
| C7—C2—C1—O1 | −5.9 (3) | C9—C10—C13—O3 | −174.44 (17) |
| C7—C2—C1—O2 | 174.98 (16) | C9—C10—C13—N2 | 5.0 (3) |
| C1—C2—C3—C4 | −179.23 (16) | C11—C10—C13—O3 | 4.9 (3) |
| C7—C2—C3—C4 | 0.2 (3) | C11—C10—C13—N2 | −175.59 (16) |
| C2—C3—C4—C5 | 0.5 (3) | C10—C11—C12—N1 | −0.6 (3) |
| Symmetry codes: (i) −x, −y, −z. |
| D—H···A | D—H | H···A | D···A | D—H···A |
| N2—H2A···O4ii | 0.86 | 2.13 | 2.9680 (19) | 166 |
| N2—H2B···O7iii | 0.86 | 2.05 | 2.8659 (19) | 158 |
| O5—H51···O1iv | 0.92 (2) | 1.72 (2) | 2.6355 (18) | 175 (2) |
| O5—H52···O2 | 0.87 (2) | 1.86 (2) | 2.7236 (18) | 171 (2) |
| O6—H61···O1v | 0.90 (2) | 1.87 (2) | 2.7707 (19) | 177 (1) |
| O6—H62···O2vi | 0.87 (2) | 1.92 (2) | 2.7760 (19) | 168 (2) |
| O7—H71···O3vii | 0.89 (2) | 1.85 (2) | 2.7371 (19) | 174 (2) |
| O7—H72···O4ii | 0.94 (2) | 1.98 (2) | 2.9168 (19) | 177 (2) |
| C9—H9···O7iii | 0.93 | 2.56 | 3.458 (2) | 161 |
| C12—H12···O5viii | 0.93 | 2.45 | 3.210 (2) | 139 |
| Symmetry codes: (ii) x+1, y−1, z+1; (iii) −x, −y, −z+1; (iv) −x, −y+1, −z; (v) x+1, y−1, z; (vi) x, y−1, z; (vii) −x+1, −y, −z+1; (viii) −x+1, −y, −z. |
| D—H···A | D—H | H···A | D···A | D—H···A |
| N2—H2A···O4i | 0.86 | 2.13 | 2.9680 (19) | 166 |
| N2—H2B···O7ii | 0.86 | 2.05 | 2.8659 (19) | 158 |
| O5—H51···O1iii | 0.92 (2) | 1.72 (2) | 2.6355 (18) | 175 (2) |
| O5—H52···O2 | 0.87 (2) | 1.86 (2) | 2.7236 (18) | 171 (2) |
| O6—H61···O1iv | 0.90 (2) | 1.87 (2) | 2.7707 (19) | 177 (1) |
| O6—H62···O2v | 0.87 (2) | 1.92 (2) | 2.7760 (19) | 168 (2) |
| O7—H71···O3vi | 0.89 (2) | 1.85 (2) | 2.7371 (19) | 174 (2) |
| O7—H72···O4i | 0.94 (2) | 1.98 (2) | 2.9168 (19) | 177 (2) |
| C9—H9···O7ii | 0.93 | 2.56 | 3.458 (2) | 161 |
| C12—H12···O5vii | 0.93 | 2.45 | 3.210 (2) | 139 |
| Symmetry codes: (i) x+1, y−1, z+1; (ii) −x, −y, −z+1; (iii) −x, −y+1, −z; (iv) x+1, y−1, z; (v) x, y−1, z; (vi) −x+1, −y, −z+1; (vii) −x+1, −y, −z. |
The authors are indebted to Anadolu University and the Medicinal Plants and Medicine Research Centre of Anadolu University, Eskişehir, Turkey, for the use of the X-ray diffractometer. This work was supported financially by Kafkas University Research Fund (grant No. 2009-FEF-03).
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As a part of our ongoing investigation on transition metal complexes of nicotinamide (NA), one form of niacin (Krishnamachari, 1974), and/or the nicotinic acid derivative N,N-diethylnicotinamide (DENA), an important respiratory stimulant (Bigoli et al., 1972), the title compound was synthesized and its crystal structure is reported herein.
The title compound is a monomeric complex, with CoII ion on a centre of symmetry, consisting of two INA ligands, four coordinated water molecules, two FB anions and two uncoordinated water molecules. The structures of some DENA and/or INA complexes of CoII ion, [Co(C8H5O3)2(C10H14N2O)2(H2O)2] (Sertçelik et al., 2009) and [Co(C6H6N2O)(C9H10NO2)2(H2O)2] (Hökelek et al., 2009) have also been determined.
In the title compound, INA ligands are monodentate. The four O atoms (O5, O6, and the symmetry-related atoms, O5', O6') in the equatorial plane around the Co atom form a slightly distorted square-planar arrangement, while the slightly distorted octahedral coordination is completed by the two pyridine N atoms (N1, N1') of the INA ligands at 2.1603 (14) Å from the Co atom in the axial positions (Table 1, Fig. 1). The average Co—O bond length is 2.0861 (13) Å. The O—H···O hydrogen bond (Table 2) links the coordinated water molecule to the FB anion. The dihedral angle between the planar carboxylate group (O1/O2/C1) and the benzene ring A (C2—C7) is 5.93 (13)°, while that between rings A and B (N1/C8—C12) is 3.09 (6)°.
In the crystal structure, O—H···O, N—H···O and C—H···O hydrogen bonds (Table 2) link the molecules into a three-dimensional network, in which they may be effective in the stabilization of the structure. The π–π contact between the benzene and pyridine rings, Cg1—Cg2, [where Cg1 and Cg2 are centroids of the rings A (C2—C7) and B (N1/C8—C12), respectively] may further stabilize the structure, with centroid-centroid distance of 3.758 (1) Å.