Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807020557/kp2100sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807020557/kp2100Isup2.hkl |
CCDC reference: 648079
Key indicators
- Single-crystal X-ray study
- T = 293 K
- R factor = 0.056
- wR factor = 0.164
- Data-to-parameter ratio = 22.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.91 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT420_ALERT_2_C D-H Without Acceptor N - H111 ... ?
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.914 Tmax scaled 0.787 Tmin scaled 0.717
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 1 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Bis(1-phenyl-1,3-butanedionato)cobalt(II), Co(dbm), was prepared by methods previously published (Meštrović and Kaitner, 2006). The methanol adduct was formed after dissolving of Co(dbm)2 in morpholine. Crystals suitable for single-crystal X-ray-diffraction were obtained by evaporation of solution for two weeks.
High potential of metal complexes with β-diketonesas hosts in soft (and smart) supramolecular materials was recognized several years ago (Soldatov et al., 1999). These materials have a lot of attributes which qualify them for use as supramolecular ion exchange materials, flexible and smart sorbents and as functional organic zeolite analogues. Based on this results Soldatov and his group have prepared a series of modified metal β-diketonate complexes in the design of supramolecular host–guest materials (Soldatov et al., 1999, 2001, 2002, 2003). Based on molecular structural properties of metal(II)(β-diketonato)2 units different types of supramolecular assemblies can be achieved (Bučar and Meštrović, 2003, Meštrović et al., 2004, Meštrović and Kaitner 2006). Using this concepts soft supramolecular materials of specific property can be prepared. As β-diketones we used 1,3-diphenylpropane-1,3-dione (dibenzoylmethane, Hdbm) because the phenyl rings prevent formation of oligomers as in the case of cobalt(II)(acetylacetonate)2 complex (Cotton and Elder, 1965) In further research, among other neutral molecules, morpholine was introduced to the basic metal bis-chelate unit of Co(dbm). Morpholine with two different heteroatoms can be bound to the metal centre. This ligand was expected to bind to the metal ion through the N atom and with possibility for additional interaction involving oxygen atoms. After recrystallization of Co(dbm)2 from morpholine we obtained Co(dbm)2(morpholine)2. The title compound crystallizes in the monoclinic space group P21/n. The asymmetric unit comprises a half of the title complex. The complex unit is of Ci symmetry with Co atom located in the crystallographic inversion centre. The Co atom is in an octahedral environment formed by two dibenzoilmethanate moieties and two morpholine molecules. The Co—O bond distances are 2.029 (1) Å and 2.056 (1) Å. The Co—N bond distance is 2.262 (2) Å. The observed Co—N bond lengths are longer than the ones previously observed in adducts of Co(DBM)2(thiomorpholine-N)2 (2.211 Å Judaš et al., 2006). The chelate rings, formed by two benzoylacetonate anions and cobalt are almost planar. The bite distance O1···O2 is 2.910 (2) Å and it is significantly longer than in any of the polymorphs of the free ligand (2.452 Å Etter et al., 1987), 2.461 Å (Kaitner and Meštrović, 1993) and 2.459Å (Ozturk et al., 1997). The morpholine molecules are additionally involved in a N—H···π interaction between the hydrogen atoms of the morpholine molecule and the chelate rings with distance of 2.700Å (Fig. 2.) Molecules in the crystal are linked by van der Waals interactions.
The high potential of metal complexes with β-diketones as hosts in soft (and smart) supramolecular materials was recognized several years ago by Soldatov et al. (1999, 2001, 2002, 2003). Based on the molecular structural properties of metal(II)(β-diketonate)2 and the properties of neutral molecules, different types of supramolecular assemblies can be achieved (Bučar & Meštrović 2003; Meštrović et al. 2004; Meštrović & Kaitner, 2006). The corresponding complex has the Co atom in an octahedral environment formed by two dibenzoylmethane units and two morpholine molecules analogous to the compex with thiomorpholine (Judaš et al., 2006).
For related literature, see: Cotton & Elder (1965); Etter et al. (1987); Kaitner & Meštrović (1993); Ozturk et al. (1997); Soldatov & Ripmeester (2001a,b).
Data collection: STADI4 (Stoe & Cie, 1994); cell refinement: X-RED (Stoe & Cie, 1994); data reduction: X-RED; 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).
[Co(C15H11O2)2(C4H4NO)2] | F(000) = 714 |
Mr = 679.65 | Dx = 1.335 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 25 reflections |
a = 11.310 (1) Å | θ = 15–30° |
b = 8.064 (1) Å | µ = 0.56 mm−1 |
c = 18.642 (1) Å | T = 293 K |
β = 96.09 (2)° | Prism, dark red |
V = 1690.6 (3) Å3 | 0.57 × 0.57 × 0.43 mm |
Z = 2 |
Philips Stoe upgrade diffractometer | 3152 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.042 |
Graphite monochromator | θmax = 30.0°, θmin = 2.0° |
ω scans | h = −15→15 |
Absorption correction: ψ scan (North et al., 1968) | k = 0→11 |
Tmin = 0.784, Tmax = 0.861 | l = 0→26 |
5060 measured reflections | 3 standard reflections every 90 min |
4924 independent reflections | intensity decay: 1% |
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)] = 0.056 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.164 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.99 | w = 1/[σ2(Fo2) + (0.1132P)2] where P = (Fo2 + 2Fc2)/3 |
4924 reflections | (Δ/σ)max < 0.001 |
220 parameters | Δρmax = 0.84 e Å−3 |
0 restraints | Δρmin = −0.55 e Å−3 |
[Co(C15H11O2)2(C4H4NO)2] | V = 1690.6 (3) Å3 |
Mr = 679.65 | Z = 2 |
Monoclinic, P21/n | Mo Kα radiation |
a = 11.310 (1) Å | µ = 0.56 mm−1 |
b = 8.064 (1) Å | T = 293 K |
c = 18.642 (1) Å | 0.57 × 0.57 × 0.43 mm |
β = 96.09 (2)° |
Philips Stoe upgrade diffractometer | 3152 reflections with I > 2σ(I) |
Absorption correction: ψ scan (North et al., 1968) | Rint = 0.042 |
Tmin = 0.784, Tmax = 0.861 | 3 standard reflections every 90 min |
5060 measured reflections | intensity decay: 1% |
4924 independent reflections |
R[F2 > 2σ(F2)] = 0.056 | 0 restraints |
wR(F2) = 0.164 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.99 | Δρmax = 0.84 e Å−3 |
4924 reflections | Δρmin = −0.55 e Å−3 |
220 parameters |
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 | ||
Co | 0.0000 | 0.0000 | 0.0000 | 0.04124 (14) | |
O1 | 0.17031 (12) | 0.0848 (2) | 0.02704 (8) | 0.0473 (3) | |
O2 | −0.04433 (12) | 0.0846 (2) | 0.09607 (8) | 0.0486 (4) | |
O3 | 0.1758 (2) | −0.3391 (3) | 0.17174 (11) | 0.0758 (6) | |
N | 0.03864 (17) | −0.2621 (2) | 0.03876 (11) | 0.0493 (4) | |
C1 | 0.20576 (17) | 0.1773 (2) | 0.07989 (10) | 0.0387 (4) | |
C2 | 0.13570 (19) | 0.2269 (3) | 0.13436 (12) | 0.0480 (5) | |
H2 | 0.1704 | 0.2992 | 0.1694 | 0.058* | |
C3 | 0.01808 (17) | 0.1766 (2) | 0.14047 (10) | 0.0386 (4) | |
C4 | −0.04179 (18) | 0.2334 (3) | 0.20448 (10) | 0.0408 (4) | |
C5 | −0.1584 (2) | 0.1854 (4) | 0.20850 (14) | 0.0636 (7) | |
H5 | −0.1974 | 0.1226 | 0.1714 | 0.076* | |
C6 | −0.2179 (3) | 0.2292 (5) | 0.26685 (16) | 0.0804 (9) | |
H6 | −0.2960 | 0.1949 | 0.2691 | 0.096* | |
C7 | −0.1611 (3) | 0.3239 (4) | 0.32154 (14) | 0.0705 (8) | |
H7 | −0.2008 | 0.3541 | 0.3608 | 0.085* | |
C8 | −0.0462 (3) | 0.3733 (4) | 0.31806 (13) | 0.0687 (7) | |
H8 | −0.0081 | 0.4373 | 0.3551 | 0.082* | |
C9 | 0.0141 (2) | 0.3295 (3) | 0.26016 (12) | 0.0582 (6) | |
H9 | 0.0922 | 0.3643 | 0.2584 | 0.070* | |
C10 | 0.33239 (17) | 0.2368 (2) | 0.08363 (10) | 0.0405 (4) | |
C11 | 0.3989 (2) | 0.1924 (4) | 0.02880 (15) | 0.0739 (8) | |
H11 | 0.3649 | 0.1265 | −0.0088 | 0.089* | |
C12 | 0.5161 (3) | 0.2449 (6) | 0.02903 (19) | 0.0966 (13) | |
H12 | 0.5597 | 0.2136 | −0.0084 | 0.116* | |
C13 | 0.5684 (2) | 0.3428 (4) | 0.08424 (17) | 0.0792 (9) | |
H13 | 0.6466 | 0.3781 | 0.0843 | 0.095* | |
C14 | 0.5038 (2) | 0.3868 (4) | 0.13844 (17) | 0.0743 (8) | |
H14 | 0.5381 | 0.4534 | 0.1757 | 0.089* | |
C15 | 0.3873 (2) | 0.3339 (4) | 0.13909 (14) | 0.0619 (6) | |
H15 | 0.3451 | 0.3639 | 0.1773 | 0.074* | |
C16 | −0.0166 (2) | −0.3232 (4) | 0.10135 (15) | 0.0654 (7) | |
H16A | −0.0240 | −0.4430 | 0.0989 | 0.078* | |
H16B | −0.0957 | −0.2764 | 0.1012 | 0.078* | |
C17 | 0.0582 (3) | −0.2747 (4) | 0.16943 (15) | 0.0785 (9) | |
H17A | 0.0617 | −0.1547 | 0.1728 | 0.094* | |
H17B | 0.0213 | −0.3158 | 0.2106 | 0.094* | |
C18 | 0.2303 (2) | −0.2745 (4) | 0.11232 (18) | 0.0762 (9) | |
H18A | 0.3110 | −0.3164 | 0.1139 | 0.091* | |
H18B | 0.2342 | −0.1546 | 0.1159 | 0.091* | |
C19 | 0.1622 (2) | −0.3223 (4) | 0.04198 (15) | 0.0641 (7) | |
H19A | 0.2003 | −0.2751 | 0.0025 | 0.077* | |
H19B | 0.1624 | −0.4420 | 0.0369 | 0.077* | |
H111 | −0.001 (2) | −0.296 (5) | 0.0032 (17) | 0.073 (10)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co | 0.0365 (2) | 0.0505 (2) | 0.0363 (2) | −0.00666 (16) | 0.00202 (13) | −0.00943 (16) |
O1 | 0.0397 (7) | 0.0591 (9) | 0.0430 (7) | −0.0065 (7) | 0.0029 (6) | −0.0117 (7) |
O2 | 0.0425 (7) | 0.0612 (10) | 0.0423 (8) | −0.0091 (7) | 0.0055 (6) | −0.0110 (7) |
O3 | 0.0928 (14) | 0.0659 (12) | 0.0636 (11) | 0.0021 (11) | −0.0161 (10) | 0.0100 (9) |
N | 0.0457 (9) | 0.0539 (10) | 0.0471 (10) | −0.0028 (8) | 0.0003 (8) | −0.0046 (8) |
C1 | 0.0364 (9) | 0.0401 (9) | 0.0387 (9) | −0.0024 (7) | −0.0010 (7) | −0.0008 (7) |
C2 | 0.0440 (10) | 0.0568 (12) | 0.0433 (10) | −0.0101 (9) | 0.0058 (8) | −0.0122 (9) |
C3 | 0.0401 (9) | 0.0401 (9) | 0.0352 (9) | 0.0001 (8) | 0.0024 (7) | −0.0008 (7) |
C4 | 0.0435 (10) | 0.0432 (10) | 0.0356 (9) | 0.0034 (8) | 0.0039 (7) | 0.0004 (8) |
C5 | 0.0463 (12) | 0.094 (2) | 0.0511 (12) | −0.0078 (13) | 0.0092 (10) | −0.0190 (13) |
C6 | 0.0522 (14) | 0.125 (3) | 0.0668 (16) | −0.0032 (16) | 0.0209 (12) | −0.0211 (17) |
C7 | 0.0693 (16) | 0.092 (2) | 0.0521 (14) | 0.0182 (15) | 0.0172 (12) | −0.0086 (13) |
C8 | 0.0816 (18) | 0.0786 (18) | 0.0464 (12) | 0.0000 (14) | 0.0096 (12) | −0.0172 (12) |
C9 | 0.0580 (13) | 0.0718 (15) | 0.0451 (11) | −0.0082 (12) | 0.0063 (10) | −0.0120 (11) |
C10 | 0.0371 (9) | 0.0441 (10) | 0.0396 (9) | −0.0035 (8) | 0.0007 (7) | 0.0015 (8) |
C11 | 0.0555 (14) | 0.113 (2) | 0.0556 (14) | −0.0280 (15) | 0.0160 (11) | −0.0254 (15) |
C12 | 0.0650 (17) | 0.152 (4) | 0.077 (2) | −0.039 (2) | 0.0307 (16) | −0.032 (2) |
C13 | 0.0512 (14) | 0.101 (2) | 0.086 (2) | −0.0270 (15) | 0.0102 (13) | −0.0083 (17) |
C14 | 0.0489 (13) | 0.092 (2) | 0.0806 (18) | −0.0205 (14) | 0.0030 (12) | −0.0293 (16) |
C15 | 0.0446 (12) | 0.0789 (17) | 0.0621 (14) | −0.0103 (11) | 0.0055 (10) | −0.0236 (13) |
C16 | 0.0547 (14) | 0.0678 (16) | 0.0761 (17) | 0.0000 (12) | 0.0177 (12) | 0.0171 (13) |
C17 | 0.110 (3) | 0.0733 (19) | 0.0538 (15) | 0.0222 (17) | 0.0170 (16) | 0.0115 (13) |
C18 | 0.0531 (14) | 0.0732 (18) | 0.098 (2) | −0.0045 (13) | −0.0120 (15) | 0.0229 (16) |
C19 | 0.0597 (14) | 0.0685 (16) | 0.0671 (16) | 0.0155 (12) | 0.0202 (12) | 0.0062 (13) |
Co—O2 | 2.0286 (14) | C7—H7 | 0.9300 |
Co—O2i | 2.0286 (14) | C8—C9 | 1.383 (3) |
Co—O1i | 2.0556 (14) | C8—H8 | 0.9300 |
Co—O1 | 2.0556 (14) | C9—H9 | 0.9300 |
Co—Ni | 2.262 (2) | C10—C11 | 1.379 (3) |
Co—N | 2.262 (2) | C10—C15 | 1.390 (3) |
O1—C1 | 1.267 (2) | C11—C12 | 1.392 (4) |
O2—C3 | 1.269 (2) | C11—H11 | 0.9300 |
O3—C18 | 1.423 (4) | C12—C13 | 1.380 (4) |
O3—C17 | 1.425 (4) | C12—H12 | 0.9300 |
N—C16 | 1.466 (3) | C13—C14 | 1.355 (4) |
N—C19 | 1.475 (3) | C13—H13 | 0.9300 |
N—H111 | 0.81 (3) | C14—C15 | 1.386 (3) |
C1—C2 | 1.411 (3) | C14—H14 | 0.9300 |
C1—C10 | 1.505 (3) | C15—H15 | 0.9300 |
C2—C3 | 1.407 (3) | C16—C17 | 1.501 (4) |
C2—H2 | 0.9300 | C16—H16A | 0.9700 |
C3—C4 | 1.504 (3) | C16—H16B | 0.9700 |
C4—C5 | 1.384 (3) | C17—H17A | 0.9700 |
C4—C9 | 1.392 (3) | C17—H17B | 0.9700 |
C5—C6 | 1.385 (3) | C18—C19 | 1.499 (4) |
C5—H5 | 0.9300 | C18—H18A | 0.9700 |
C6—C7 | 1.377 (4) | C18—H18B | 0.9700 |
C6—H6 | 0.9300 | C19—H19A | 0.9700 |
C7—C8 | 1.367 (4) | C19—H19B | 0.9700 |
O2—Co—O2i | 180.00 (8) | C9—C8—H8 | 119.6 |
O2—Co—O1i | 90.88 (6) | C8—C9—C4 | 120.1 (2) |
O2i—Co—O1i | 89.12 (6) | C8—C9—H9 | 119.9 |
O2—Co—O1 | 89.12 (6) | C4—C9—H9 | 119.9 |
O2i—Co—O1 | 90.88 (6) | C11—C10—C15 | 117.5 (2) |
O1i—Co—O1 | 180.00 (8) | C11—C10—C1 | 118.30 (19) |
O2—Co—Ni | 84.85 (7) | C15—C10—C1 | 124.18 (19) |
O2i—Co—Ni | 95.15 (7) | C10—C11—C12 | 120.9 (3) |
O1i—Co—Ni | 95.07 (7) | C10—C11—H11 | 119.6 |
O1—Co—Ni | 84.93 (7) | C12—C11—H11 | 119.6 |
O2—Co—N | 95.15 (7) | C13—C12—C11 | 120.6 (3) |
O2i—Co—N | 84.85 (7) | C13—C12—H12 | 119.7 |
O1i—Co—N | 84.93 (7) | C11—C12—H12 | 119.7 |
O1—Co—N | 95.07 (7) | C14—C13—C12 | 119.0 (2) |
Ni—Co—N | 180.00 (10) | C14—C13—H13 | 120.5 |
C1—O1—Co | 126.71 (13) | C12—C13—H13 | 120.5 |
C3—O2—Co | 126.88 (13) | C13—C14—C15 | 120.9 (3) |
C18—O3—C17 | 108.9 (2) | C13—C14—H14 | 119.5 |
C16—N—C19 | 109.84 (19) | C15—C14—H14 | 119.5 |
C16—N—Co | 118.94 (16) | C14—C15—C10 | 121.1 (2) |
C19—N—Co | 118.09 (16) | C14—C15—H15 | 119.4 |
C16—N—H111 | 107 (2) | C10—C15—H15 | 119.4 |
C19—N—H111 | 111 (2) | N—C16—C17 | 109.6 (2) |
Co—N—H111 | 89 (3) | N—C16—H16A | 109.7 |
O1—C1—C2 | 124.84 (18) | C17—C16—H16A | 109.7 |
O1—C1—C10 | 116.41 (17) | N—C16—H16B | 109.7 |
C2—C1—C10 | 118.75 (18) | C17—C16—H16B | 109.7 |
C3—C2—C1 | 125.80 (19) | H16A—C16—H16B | 108.2 |
C3—C2—H2 | 117.1 | O3—C17—C16 | 111.8 (2) |
C1—C2—H2 | 117.1 | O3—C17—H17A | 109.3 |
O2—C3—C2 | 125.52 (18) | C16—C17—H17A | 109.3 |
O2—C3—C4 | 115.42 (17) | O3—C17—H17B | 109.3 |
C2—C3—C4 | 119.06 (18) | C16—C17—H17B | 109.3 |
C5—C4—C9 | 118.4 (2) | H17A—C17—H17B | 107.9 |
C5—C4—C3 | 118.00 (19) | O3—C18—C19 | 111.2 (2) |
C9—C4—C3 | 123.61 (19) | O3—C18—H18A | 109.4 |
C4—C5—C6 | 121.1 (2) | C19—C18—H18A | 109.4 |
C4—C5—H5 | 119.4 | O3—C18—H18B | 109.4 |
C6—C5—H5 | 119.4 | C19—C18—H18B | 109.4 |
C7—C6—C5 | 119.7 (3) | H18A—C18—H18B | 108.0 |
C7—C6—H6 | 120.2 | N—C19—C18 | 110.4 (2) |
C5—C6—H6 | 120.2 | N—C19—H19A | 109.6 |
C8—C7—C6 | 119.9 (2) | C18—C19—H19A | 109.6 |
C8—C7—H7 | 120.1 | N—C19—H19B | 109.6 |
C6—C7—H7 | 120.1 | C18—C19—H19B | 109.6 |
C7—C8—C9 | 120.8 (2) | H19A—C19—H19B | 108.1 |
C7—C8—H8 | 119.6 |
Symmetry code: (i) −x, −y, −z. |
Experimental details
Crystal data | |
Chemical formula | [Co(C15H11O2)2(C4H4NO)2] |
Mr | 679.65 |
Crystal system, space group | Monoclinic, P21/n |
Temperature (K) | 293 |
a, b, c (Å) | 11.310 (1), 8.064 (1), 18.642 (1) |
β (°) | 96.09 (2) |
V (Å3) | 1690.6 (3) |
Z | 2 |
Radiation type | Mo Kα |
µ (mm−1) | 0.56 |
Crystal size (mm) | 0.57 × 0.57 × 0.43 |
Data collection | |
Diffractometer | Philips Stoe upgrade |
Absorption correction | ψ scan (North et al., 1968) |
Tmin, Tmax | 0.784, 0.861 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 5060, 4924, 3152 |
Rint | 0.042 |
(sin θ/λ)max (Å−1) | 0.704 |
Refinement | |
R[F2 > 2σ(F2)], wR(F2), S | 0.056, 0.164, 0.99 |
No. of reflections | 4924 |
No. of parameters | 220 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.84, −0.55 |
Computer programs: STADI4 (Stoe & Cie, 1994), X-RED (Stoe & Cie, 1994), X-RED, SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ORTEP-3 for Windows (Farrugia, 1997), WinGX (Farrugia, 1999).
Co—O2 | 2.0286 (14) | O2—C3 | 1.269 (2) |
Co—O1 | 2.0556 (14) | C1—C2 | 1.411 (3) |
Co—N | 2.262 (2) | C2—C3 | 1.407 (3) |
O1—C1 | 1.267 (2) | ||
O2—Co—O1 | 89.12 (6) | C1—O1—Co | 126.71 (13) |
O2—Co—N | 95.15 (7) | C3—O2—Co | 126.88 (13) |
O1—Co—N | 95.07 (7) |
High potential of metal complexes with β-diketonesas hosts in soft (and smart) supramolecular materials was recognized several years ago (Soldatov et al., 1999). These materials have a lot of attributes which qualify them for use as supramolecular ion exchange materials, flexible and smart sorbents and as functional organic zeolite analogues. Based on this results Soldatov and his group have prepared a series of modified metal β-diketonate complexes in the design of supramolecular host–guest materials (Soldatov et al., 1999, 2001, 2002, 2003). Based on molecular structural properties of metal(II)(β-diketonato)2 units different types of supramolecular assemblies can be achieved (Bučar and Meštrović, 2003, Meštrović et al., 2004, Meštrović and Kaitner 2006). Using this concepts soft supramolecular materials of specific property can be prepared. As β-diketones we used 1,3-diphenylpropane-1,3-dione (dibenzoylmethane, Hdbm) because the phenyl rings prevent formation of oligomers as in the case of cobalt(II)(acetylacetonate)2 complex (Cotton and Elder, 1965) In further research, among other neutral molecules, morpholine was introduced to the basic metal bis-chelate unit of Co(dbm). Morpholine with two different heteroatoms can be bound to the metal centre. This ligand was expected to bind to the metal ion through the N atom and with possibility for additional interaction involving oxygen atoms. After recrystallization of Co(dbm)2 from morpholine we obtained Co(dbm)2(morpholine)2. The title compound crystallizes in the monoclinic space group P21/n. The asymmetric unit comprises a half of the title complex. The complex unit is of Ci symmetry with Co atom located in the crystallographic inversion centre. The Co atom is in an octahedral environment formed by two dibenzoilmethanate moieties and two morpholine molecules. The Co—O bond distances are 2.029 (1) Å and 2.056 (1) Å. The Co—N bond distance is 2.262 (2) Å. The observed Co—N bond lengths are longer than the ones previously observed in adducts of Co(DBM)2(thiomorpholine-N)2 (2.211 Å Judaš et al., 2006). The chelate rings, formed by two benzoylacetonate anions and cobalt are almost planar. The bite distance O1···O2 is 2.910 (2) Å and it is significantly longer than in any of the polymorphs of the free ligand (2.452 Å Etter et al., 1987), 2.461 Å (Kaitner and Meštrović, 1993) and 2.459Å (Ozturk et al., 1997). The morpholine molecules are additionally involved in a N—H···π interaction between the hydrogen atoms of the morpholine molecule and the chelate rings with distance of 2.700Å (Fig. 2.) Molecules in the crystal are linked by van der Waals interactions.