In the mononuclear title compound, [Co(C7H4ClO2)2(H2O)2], the CoII atom is six-coordinated by four O atoms from two 5-chlorosalicylaldehyde ligands and two O atoms from two coordinated water molecules in a slightly distorted octahedral geometry.
Supporting information
CCDC reference: 298676
Key indicators
- Single-crystal X-ray study
- T = 295 K
- Mean (C-C)= 0.004 Å
- R factor = 0.039
- wR factor = 0.099
- Data-to-parameter ratio = 14.1
checkCIF/PLATON results
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No errors found in this datablock
Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.
Diaquabis(5-chloro-2-formylphenolato-
κ2O,
O')cobalt(II)
top
Crystal data top
[Co(C7H4ClO2)2(H2O)2] | F(000) = 820 |
Mr = 406.07 | Dx = 1.779 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 1679 reflections |
a = 15.4115 (17) Å | θ = 2.6–24.9° |
b = 7.4744 (8) Å | µ = 1.51 mm−1 |
c = 14.7332 (16) Å | T = 295 K |
β = 116.703 (2)° | Block, brown |
V = 1516.1 (3) Å3 | 0.11 × 0.09 × 0.04 mm |
Z = 4 | |
Data collection top
Bruker APEX area-detector diffractometer | 3149 independent reflections |
Radiation source: fine-focus sealed tube | 2177 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.043 |
φ and ω scans | θmax = 26.5°, θmin = 1.5° |
Absorption correction: multi-scan (SADABS; Bruker, 2002) | h = −19→19 |
Tmin = 0.851, Tmax = 0.942 | k = −9→9 |
11886 measured reflections | l = −18→18 |
Refinement top
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)] = 0.039 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.099 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0432P)2] where P = (Fo2 + 2Fc2)/3 |
3149 reflections | (Δ/σ)max = 0.001 |
224 parameters | Δρmax = 0.33 e Å−3 |
6 restraints | Δρmin = −0.31 e Å−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 | x | y | z | Uiso*/Ueq | |
Co1 | 0.49956 (3) | 0.25352 (4) | 0.12423 (2) | 0.02353 (13) | |
Cl1 | 1.00401 (6) | 0.25865 (14) | 0.51664 (7) | 0.0703 (3) | |
Cl2 | 0.01736 (6) | 0.00610 (13) | −0.25792 (6) | 0.0534 (3) | |
O1 | 0.58064 (14) | 0.2322 (2) | 0.27670 (13) | 0.0288 (5) | |
O2 | 0.62354 (15) | 0.2721 (3) | 0.10334 (14) | 0.0351 (5) | |
O3 | 0.41862 (14) | 0.2578 (2) | −0.02886 (13) | 0.0285 (4) | |
O4 | 0.37519 (15) | 0.2454 (2) | 0.14480 (15) | 0.0350 (5) | |
O5 | 0.48926 (17) | −0.0280 (3) | 0.11473 (17) | 0.0384 (5) | |
H5A | 0.472 (2) | −0.088 (4) | 0.150 (2) | 0.048 (11)* | |
H5B | 0.515 (2) | −0.093 (4) | 0.089 (2) | 0.052 (11)* | |
O6 | 0.50823 (16) | 0.5274 (3) | 0.13417 (16) | 0.0373 (5) | |
H6A | 0.531 (2) | 0.590 (3) | 0.104 (2) | 0.041 (10)* | |
H6B | 0.4806 (19) | 0.592 (3) | 0.159 (2) | 0.038 (10)* | |
C1 | 0.6756 (2) | 0.2360 (3) | 0.3266 (2) | 0.0274 (6) | |
C2 | 0.7219 (2) | 0.1982 (4) | 0.4316 (2) | 0.0380 (8) | |
H2 | 0.6838 | 0.1691 | 0.4638 | 0.046* | |
C3 | 0.8209 (2) | 0.2031 (5) | 0.4881 (2) | 0.0443 (8) | |
H3 | 0.8489 | 0.1752 | 0.5569 | 0.053* | |
C4 | 0.8790 (2) | 0.2494 (4) | 0.4426 (2) | 0.0401 (8) | |
C5 | 0.8387 (2) | 0.2875 (4) | 0.3420 (2) | 0.0393 (8) | |
H5 | 0.8786 | 0.3209 | 0.3127 | 0.047* | |
C6 | 0.7375 (2) | 0.2776 (4) | 0.2811 (2) | 0.0295 (7) | |
C7 | 0.7051 (2) | 0.2937 (4) | 0.1735 (2) | 0.0376 (8) | |
H7 | 0.7529 | 0.3250 | 0.1542 | 0.045* | |
C8 | 0.3268 (2) | 0.2130 (3) | −0.0778 (2) | 0.0265 (6) | |
C9 | 0.2837 (2) | 0.1923 (4) | −0.1843 (2) | 0.0344 (7) | |
H9 | 0.3199 | 0.2197 | −0.2187 | 0.041* | |
C10 | 0.1900 (2) | 0.1331 (4) | −0.2386 (2) | 0.0375 (7) | |
H10 | 0.1643 | 0.1180 | −0.3086 | 0.045* | |
C11 | 0.1337 (2) | 0.0958 (4) | −0.1894 (2) | 0.0356 (7) | |
C12 | 0.1696 (2) | 0.1225 (4) | −0.0884 (2) | 0.0350 (7) | |
H12 | 0.1301 | 0.1025 | −0.0568 | 0.042* | |
C13 | 0.2660 (2) | 0.1802 (4) | −0.0300 (2) | 0.0292 (6) | |
C14 | 0.2951 (2) | 0.2024 (4) | 0.0770 (2) | 0.0365 (8) | |
H14 | 0.2471 | 0.1815 | 0.0976 | 0.044* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co1 | 0.0276 (2) | 0.0259 (2) | 0.0195 (2) | 0.00023 (16) | 0.01271 (17) | 0.00034 (15) |
Cl1 | 0.0268 (4) | 0.1225 (10) | 0.0517 (6) | −0.0057 (5) | 0.0088 (4) | 0.0187 (6) |
Cl2 | 0.0317 (4) | 0.0715 (6) | 0.0499 (5) | −0.0119 (4) | 0.0121 (4) | −0.0064 (5) |
O1 | 0.0255 (11) | 0.0422 (12) | 0.0212 (10) | −0.0023 (8) | 0.0126 (8) | 0.0020 (8) |
O2 | 0.0343 (12) | 0.0512 (14) | 0.0245 (11) | 0.0031 (10) | 0.0174 (10) | 0.0036 (9) |
O3 | 0.0281 (11) | 0.0383 (12) | 0.0213 (10) | −0.0031 (9) | 0.0132 (9) | 0.0018 (8) |
O4 | 0.0349 (12) | 0.0482 (13) | 0.0289 (11) | 0.0011 (10) | 0.0207 (10) | −0.0021 (9) |
O5 | 0.0595 (15) | 0.0258 (12) | 0.0449 (14) | 0.0040 (11) | 0.0367 (13) | 0.0025 (10) |
O6 | 0.0593 (15) | 0.0234 (11) | 0.0460 (14) | −0.0006 (11) | 0.0387 (12) | −0.0003 (10) |
C1 | 0.0318 (16) | 0.0273 (15) | 0.0267 (15) | 0.0006 (12) | 0.0164 (13) | −0.0011 (12) |
C2 | 0.0295 (16) | 0.064 (2) | 0.0247 (16) | −0.0036 (15) | 0.0158 (14) | 0.0057 (15) |
C3 | 0.0327 (18) | 0.074 (2) | 0.0255 (16) | −0.0012 (16) | 0.0121 (14) | 0.0080 (16) |
C4 | 0.0225 (15) | 0.057 (2) | 0.0373 (18) | −0.0003 (14) | 0.0104 (14) | 0.0022 (15) |
C5 | 0.0304 (17) | 0.057 (2) | 0.0373 (18) | −0.0018 (15) | 0.0215 (15) | 0.0031 (15) |
C6 | 0.0289 (16) | 0.0361 (18) | 0.0283 (15) | 0.0003 (12) | 0.0173 (13) | 0.0006 (12) |
C7 | 0.0308 (17) | 0.057 (2) | 0.0303 (17) | 0.0034 (15) | 0.0181 (15) | 0.0059 (14) |
C8 | 0.0262 (15) | 0.0288 (16) | 0.0251 (15) | 0.0046 (12) | 0.0120 (12) | 0.0015 (12) |
C9 | 0.0308 (16) | 0.0505 (19) | 0.0231 (15) | −0.0024 (15) | 0.0131 (13) | 0.0041 (14) |
C10 | 0.0362 (17) | 0.049 (2) | 0.0207 (16) | −0.0020 (15) | 0.0068 (14) | 0.0004 (13) |
C11 | 0.0269 (16) | 0.0407 (18) | 0.0350 (18) | −0.0006 (13) | 0.0103 (14) | 0.0009 (14) |
C12 | 0.0318 (17) | 0.0434 (19) | 0.0363 (18) | 0.0004 (14) | 0.0212 (15) | −0.0016 (14) |
C13 | 0.0299 (16) | 0.0350 (16) | 0.0266 (16) | 0.0004 (13) | 0.0161 (13) | −0.0008 (13) |
C14 | 0.0315 (17) | 0.051 (2) | 0.0353 (18) | −0.0012 (15) | 0.0224 (15) | −0.0008 (15) |
Geometric parameters (Å, º) top
Co1—O1 | 2.0274 (18) | C2—H2 | 0.93 |
Co1—O3 | 2.0287 (18) | C3—C4 | 1.382 (4) |
Co1—O6 | 2.053 (2) | C3—H3 | 0.93 |
Co1—O4 | 2.0716 (19) | C4—C5 | 1.355 (4) |
Co1—O2 | 2.0721 (19) | C5—C6 | 1.410 (4) |
Co1—O5 | 2.110 (2) | C5—H5 | 0.93 |
Cl1—C4 | 1.737 (3) | C6—C7 | 1.438 (4) |
Cl2—C11 | 1.748 (3) | C7—H7 | 0.93 |
O1—C1 | 1.310 (3) | C8—C9 | 1.410 (4) |
O2—C7 | 1.227 (3) | C8—C13 | 1.424 (4) |
O3—C8 | 1.311 (3) | C9—C10 | 1.372 (4) |
O4—C14 | 1.231 (3) | C9—H9 | 0.93 |
O5—H5A | 0.814 (16) | C10—C11 | 1.387 (4) |
O5—H5B | 0.823 (16) | C10—H10 | 0.93 |
O6—H6A | 0.820 (16) | C11—C12 | 1.349 (4) |
O6—H6B | 0.824 (16) | C12—C13 | 1.408 (4) |
C1—C2 | 1.411 (4) | C12—H12 | 0.93 |
C1—C6 | 1.425 (4) | C13—C14 | 1.442 (4) |
C2—C3 | 1.371 (4) | C14—H14 | 0.93 |
| | | |
O1—Co1—O3 | 176.38 (7) | C5—C4—C3 | 120.3 (3) |
O1—Co1—O6 | 90.66 (8) | C5—C4—Cl1 | 120.8 (2) |
O3—Co1—O6 | 92.95 (8) | C3—C4—Cl1 | 118.9 (2) |
O1—Co1—O4 | 89.18 (8) | C4—C5—C6 | 121.2 (3) |
O3—Co1—O4 | 90.92 (8) | C4—C5—H5 | 119.4 |
O6—Co1—O4 | 93.08 (8) | C6—C5—H5 | 119.4 |
O1—Co1—O2 | 91.11 (7) | C5—C6—C1 | 119.7 (3) |
O3—Co1—O2 | 88.92 (8) | C5—C6—C7 | 115.7 (3) |
O6—Co1—O2 | 84.78 (8) | C1—C6—C7 | 124.3 (3) |
O4—Co1—O2 | 177.84 (7) | O2—C7—C6 | 129.3 (3) |
O1—Co1—O5 | 89.17 (8) | O2—C7—H7 | 115.3 |
O3—Co1—O5 | 87.23 (8) | C6—C7—H7 | 115.3 |
O6—Co1—O5 | 179.24 (9) | O3—C8—C9 | 119.5 (2) |
O4—Co1—O5 | 86.18 (8) | O3—C8—C13 | 124.0 (2) |
O2—Co1—O5 | 95.96 (8) | C9—C8—C13 | 116.5 (2) |
C1—O1—Co1 | 126.66 (17) | C10—C9—C8 | 122.0 (3) |
C7—O2—Co1 | 123.22 (18) | C10—C9—H9 | 119.0 |
C8—O3—Co1 | 125.48 (16) | C8—C9—H9 | 119.0 |
C14—O4—Co1 | 123.05 (18) | C9—C10—C11 | 120.1 (3) |
Co1—O5—H5A | 123 (2) | C9—C10—H10 | 119.9 |
Co1—O5—H5B | 125 (2) | C11—C10—H10 | 119.9 |
H5A—O5—H5B | 110 (2) | C12—C11—C10 | 120.2 (3) |
Co1—O6—H6A | 123.8 (19) | C12—C11—Cl2 | 120.0 (2) |
Co1—O6—H6B | 125.7 (18) | C10—C11—Cl2 | 119.7 (2) |
H6A—O6—H6B | 110 (2) | C11—C12—C13 | 121.1 (3) |
O1—C1—C2 | 119.8 (2) | C11—C12—H12 | 119.5 |
O1—C1—C6 | 123.8 (2) | C13—C12—H12 | 119.5 |
C2—C1—C6 | 116.4 (3) | C12—C13—C8 | 119.9 (2) |
C3—C2—C1 | 122.4 (3) | C12—C13—C14 | 115.3 (2) |
C3—C2—H2 | 118.8 | C8—C13—C14 | 124.8 (3) |
C1—C2—H2 | 118.8 | O4—C14—C13 | 128.5 (3) |
C2—C3—C4 | 120.0 (3) | O4—C14—H14 | 115.8 |
C2—C3—H3 | 120.0 | C13—C14—H14 | 115.8 |
C4—C3—H3 | 120.0 | | |
| | | |
O6—Co1—O1—C1 | −83.6 (2) | C4—C5—C6—C7 | −170.6 (3) |
O4—Co1—O1—C1 | −176.7 (2) | O1—C1—C6—C5 | 176.7 (3) |
O2—Co1—O1—C1 | 1.2 (2) | C2—C1—C6—C5 | −3.0 (4) |
O5—Co1—O1—C1 | 97.1 (2) | O1—C1—C6—C7 | −9.9 (4) |
O1—Co1—O2—C7 | −11.0 (2) | C2—C1—C6—C7 | 170.4 (3) |
O3—Co1—O2—C7 | 172.6 (2) | Co1—O2—C7—C6 | 12.9 (4) |
O6—Co1—O2—C7 | 79.6 (2) | C5—C6—C7—O2 | 171.8 (3) |
O5—Co1—O2—C7 | −100.3 (2) | C1—C6—C7—O2 | −1.8 (5) |
O6—Co1—O3—C8 | −110.4 (2) | Co1—O3—C8—C9 | −169.08 (19) |
O4—Co1—O3—C8 | −17.3 (2) | Co1—O3—C8—C13 | 9.9 (4) |
O2—Co1—O3—C8 | 164.88 (19) | O3—C8—C9—C10 | 175.2 (3) |
O5—Co1—O3—C8 | 68.9 (2) | C13—C8—C9—C10 | −3.9 (4) |
O1—Co1—O4—C14 | −158.5 (2) | C8—C9—C10—C11 | 1.6 (5) |
O3—Co1—O4—C14 | 17.9 (2) | C9—C10—C11—C12 | 2.0 (5) |
O6—Co1—O4—C14 | 110.9 (2) | C9—C10—C11—Cl2 | −175.7 (2) |
O5—Co1—O4—C14 | −69.3 (2) | C10—C11—C12—C13 | −3.1 (5) |
Co1—O1—C1—C2 | −172.5 (2) | Cl2—C11—C12—C13 | 174.6 (2) |
Co1—O1—C1—C6 | 7.8 (3) | C11—C12—C13—C8 | 0.6 (4) |
O1—C1—C2—C3 | −178.9 (3) | C11—C12—C13—C14 | −179.6 (3) |
C6—C1—C2—C3 | 0.8 (4) | O3—C8—C13—C12 | −176.3 (3) |
C1—C2—C3—C4 | 1.2 (5) | C9—C8—C13—C12 | 2.8 (4) |
C2—C3—C4—C5 | −1.0 (5) | O3—C8—C13—C14 | 4.1 (4) |
C2—C3—C4—Cl1 | 178.7 (3) | C9—C8—C13—C14 | −176.9 (3) |
C3—C4—C5—C6 | −1.3 (5) | Co1—O4—C14—C13 | −11.6 (4) |
Cl1—C4—C5—C6 | 179.0 (2) | C12—C13—C14—O4 | 177.5 (3) |
C4—C5—C6—C1 | 3.3 (4) | C8—C13—C14—O4 | −2.8 (5) |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H5A···O1i | 0.82 (3) | 2.10 (3) | 2.912 (3) | 172 (3) |
O5—H5B···O3ii | 0.82 (3) | 2.04 (3) | 2.860 (3) | 178 (3) |
O6—H6A···O3iii | 0.83 (3) | 1.97 (3) | 2.798 (3) | 178 (3) |
O6—H6B···O1iv | 0.83 (3) | 1.92 (3) | 2.750 (3) | 177 (2) |
Symmetry codes: (i) −x+1, y−1/2, −z+1/2; (ii) −x+1, −y, −z; (iii) −x+1, −y+1, −z; (iv) −x+1, y+1/2, −z+1/2. |