Buy article online - an online subscription or single-article purchase is required to access this article.
The structure of the title compound, [Co(AcO)2(2,2'-bipy)(H2O)2] or [Co(C2H3O2)2(C10H8N2)(H2O)2], consists of mononuclear molecules with crystallographic twofold rotation symmetry. The Co atom displays a distorted tetragonally compressed octahedral environment, with a unique Co-N distance of 2.1227 (14) Å and Co-O distances in the range 2.0976 (13)-2.1256 (14) Å. The molecules are self-assembled via hydrogen bonds to form an one-dimensional chain and via aromatic-aromatic interactions giving a two-dimensional structure.
Supporting information
CCDC reference: 177188
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.003 Å
- R factor = 0.032
- wR factor = 0.084
- Data-to-parameter ratio = 17.0
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ZORTEP (Zsolnai & Huttner, 1994) and SCHAKAL (Keller, 1988); software used to prepare material for publication: SHELXL97.
Bis(acetato-
O)-diaqua-(2,2'-bipyridine,
N,
N')cobalt(II)
top
Crystal data top
[Co(C2H3O2)2(C10H8N2)(H2O)2] | F(000) = 764 |
Mr = 369.23 | Dx = 1.514 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: C2yc | Cell parameters from 2454 reflections |
a = 15.4398 (17) Å | θ = 2.6–28.0° |
b = 12.8818 (14) Å | µ = 1.09 mm−1 |
c = 8.1537 (9) Å | T = 293 K |
β = 92.890 (2)° | Prism, orange |
V = 1619.6 (3) Å3 | 0.24 × 0.14 × 0.12 mm |
Z = 4 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 1907 independent reflections |
Radiation source: fine-focus sealed tube | 1623 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.029 |
φ and ω scans | θmax = 28.0°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −19→20 |
Tmin = 0.783, Tmax = 0.877 | k = −17→12 |
5035 measured reflections | l = −10→10 |
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)] = 0.032 | Hydrogen site location: mixed |
wR(F2) = 0.084 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.03 | w = 1/[σ2(Fo2) + (0.0486P)2] where P = (Fo2 + 2Fc2)/3 |
1907 reflections | (Δ/σ)max = 0.001 |
112 parameters | Δρmax = 0.33 e Å−3 |
1 restraint | Δρmin = −0.34 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 | |
Co | 0.0000 | 0.27309 (2) | 0.7500 | 0.03144 (13) | |
O1 | −0.05742 (10) | 0.27304 (9) | 0.97771 (16) | 0.0437 (3) | |
O2 | −0.10400 (12) | 0.43589 (11) | 0.98340 (17) | 0.0629 (4) | |
C10 | −0.09255 (12) | 0.34812 (14) | 1.0470 (2) | 0.0413 (4) | |
C11 | −0.12368 (18) | 0.33103 (18) | 1.2176 (3) | 0.0683 (7) | |
H11A | −0.1108 | 0.2612 | 1.2518 | 0.102* | |
H11B | −0.1852 | 0.3422 | 1.2170 | 0.102* | |
H11C | −0.0949 | 0.3788 | 1.2925 | 0.102* | |
N1 | 0.07648 (9) | 0.14377 (11) | 0.82891 (18) | 0.0353 (3) | |
C1 | 0.15273 (12) | 0.14997 (16) | 0.9152 (2) | 0.0461 (5) | |
H1 | 0.1768 | 0.2151 | 0.9360 | 0.055* | |
C2 | 0.19662 (14) | 0.06344 (19) | 0.9742 (3) | 0.0577 (6) | |
H2 | 0.2499 | 0.0700 | 1.0318 | 0.069* | |
C3 | 0.16031 (15) | −0.03240 (18) | 0.9465 (3) | 0.0621 (6) | |
H3 | 0.1885 | −0.0918 | 0.9860 | 0.074* | |
C4 | 0.08173 (15) | −0.03995 (16) | 0.8596 (3) | 0.0526 (5) | |
H4 | 0.0557 | −0.1043 | 0.8418 | 0.063* | |
C5 | 0.04188 (11) | 0.04962 (13) | 0.7990 (2) | 0.0378 (4) | |
O3 | 0.09406 (9) | 0.38548 (10) | 0.82828 (16) | 0.0415 (3) | |
H3A | 0.1036 (15) | 0.4077 (17) | 0.744 (2) | 0.060 (5)* | |
H3B | 0.0888 (15) | 0.4367 (19) | 0.896 (3) | 0.060 (5)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Co | 0.0365 (2) | 0.02568 (19) | 0.0324 (2) | 0.000 | 0.00432 (13) | 0.000 |
O1 | 0.0608 (8) | 0.0332 (7) | 0.0383 (7) | 0.0073 (6) | 0.0147 (6) | 0.0032 (5) |
O2 | 0.1030 (13) | 0.0415 (8) | 0.0453 (8) | 0.0221 (8) | 0.0154 (8) | 0.0008 (7) |
C10 | 0.0482 (10) | 0.0399 (10) | 0.0363 (10) | 0.0043 (8) | 0.0066 (8) | 0.0002 (8) |
C11 | 0.0961 (18) | 0.0636 (15) | 0.0481 (13) | 0.0154 (14) | 0.0316 (12) | 0.0030 (11) |
N1 | 0.0357 (8) | 0.0318 (7) | 0.0390 (8) | 0.0014 (6) | 0.0071 (6) | 0.0011 (6) |
C1 | 0.0414 (10) | 0.0466 (11) | 0.0500 (11) | 0.0033 (9) | 0.0012 (8) | 0.0040 (9) |
C2 | 0.0447 (11) | 0.0689 (15) | 0.0594 (13) | 0.0129 (11) | 0.0014 (10) | 0.0142 (12) |
C3 | 0.0648 (14) | 0.0526 (13) | 0.0696 (15) | 0.0245 (12) | 0.0116 (12) | 0.0209 (12) |
C4 | 0.0596 (13) | 0.0326 (10) | 0.0668 (14) | 0.0079 (9) | 0.0149 (10) | 0.0078 (10) |
C5 | 0.0423 (10) | 0.0311 (9) | 0.0415 (10) | 0.0031 (7) | 0.0152 (8) | 0.0027 (8) |
O3 | 0.0534 (8) | 0.0342 (7) | 0.0369 (8) | −0.0039 (6) | 0.0015 (6) | −0.0037 (6) |
Geometric parameters (Å, º) top
Co—O1 | 2.0974 (13) | C1—C2 | 1.378 (3) |
Co—N1 | 2.1229 (14) | C1—H1 | 0.930 |
Co—O3 | 2.1258 (13) | C2—C3 | 1.370 (3) |
O1—C10 | 1.257 (2) | C2—H2 | 0.930 |
O2—C10 | 1.253 (2) | C3—C4 | 1.377 (3) |
C10—C11 | 1.511 (3) | C3—H3 | 0.930 |
C11—H11A | 0.960 | C4—C5 | 1.387 (3) |
C11—H11B | 0.960 | C4—H4 | 0.930 |
C11—H11C | 0.960 | C5—C5i | 1.486 (4) |
N1—C5 | 1.343 (2) | O3—H3A | 0.768 (16) |
N1—C1 | 1.343 (2) | O3—H3B | 0.86 (2) |
| | | |
O1i—Co—O1 | 179.96 (7) | C5—N1—Co | 116.34 (12) |
O1—Co—N1i | 90.83 (5) | C1—N1—Co | 124.87 (13) |
O1—Co—N1 | 89.14 (5) | N1—C1—C2 | 122.5 (2) |
N1i—Co—N1 | 76.62 (8) | N1—C1—H1 | 118.8 |
O1—Co—O3i | 87.32 (5) | C2—C1—H1 | 118.8 |
N1—Co—O3i | 170.59 (5) | C3—C2—C1 | 118.8 (2) |
O1—Co—O3 | 92.71 (5) | C3—C2—H2 | 120.6 |
N1i—Co—O3 | 170.60 (5) | C1—C2—H2 | 120.6 |
N1—Co—O3 | 94.72 (6) | C2—C3—C4 | 119.4 (2) |
O3i—Co—O3 | 94.15 (8) | C2—C3—H3 | 120.3 |
C10—O1—Co | 127.51 (12) | C4—C3—H3 | 120.3 |
O2—C10—O1 | 124.31 (17) | C3—C4—C5 | 119.2 (2) |
O2—C10—C11 | 117.90 (18) | C3—C4—H4 | 120.4 |
O1—C10—C11 | 117.79 (17) | C5—C4—H4 | 120.4 |
C10—C11—H11A | 109.5 | N1—C5—C4 | 121.45 (18) |
C10—C11—H11B | 109.5 | N1—C5—C5i | 115.16 (10) |
H11A—C11—H11B | 109.5 | C4—C5—C5i | 123.38 (12) |
C10—C11—H11C | 109.5 | Co—O3—H3A | 98.3 (19) |
H11A—C11—H11C | 109.5 | Co—O3—H3B | 128.8 (16) |
H11B—C11—H11C | 109.5 | H3A—O3—H3B | 108 (2) |
C5—N1—C1 | 118.62 (16) | | |
Symmetry code: (i) −x, y, −z+3/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O3—H3A···O2i | 0.77 (2) | 1.89 (2) | 2.635 (2) | 164 (3) |
O3—H3B···O2ii | 0.86 (2) | 1.92 (2) | 2.7663 (19) | 165 (2) |
Symmetry codes: (i) −x, y, −z+3/2; (ii) −x, −y+1, −z+2. |
Subscribe to Acta Crystallographica Section E: Crystallographic Communications
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.