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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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680101995X/cf6129sup1.cif
Contains datablocks I, default

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680101995X/cf6129Isup2.hkl
Contains datablock I

CCDC reference: 177188

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](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








Computing details top

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 = 369.23Dx = 1.514 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: C2ycCell parameters from 2454 reflections
a = 15.4398 (17) Åθ = 2.6–28.0°
b = 12.8818 (14) ŵ = 1.09 mm1
c = 8.1537 (9) ÅT = 293 K
β = 92.890 (2)°Prism, orange
V = 1619.6 (3) Å30.24 × 0.14 × 0.12 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
1907 independent reflections
Radiation source: fine-focus sealed tube1623 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
φ and ω scansθmax = 28.0°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1920
Tmin = 0.783, Tmax = 0.877k = 1712
5035 measured reflectionsl = 1010
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)] = 0.032Hydrogen site location: mixed
wR(F2) = 0.084H 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 parametersΔρmax = 0.33 e Å3
1 restraintΔρmin = 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
Co0.00000.27309 (2)0.75000.03144 (13)
O10.05742 (10)0.27304 (9)0.97771 (16)0.0437 (3)
O20.10400 (12)0.43589 (11)0.98340 (17)0.0629 (4)
C100.09255 (12)0.34812 (14)1.0470 (2)0.0413 (4)
C110.12368 (18)0.33103 (18)1.2176 (3)0.0683 (7)
H11A0.11080.26121.25180.102*
H11B0.18520.34221.21700.102*
H11C0.09490.37881.29250.102*
N10.07648 (9)0.14377 (11)0.82891 (18)0.0353 (3)
C10.15273 (12)0.14997 (16)0.9152 (2)0.0461 (5)
H10.17680.21510.93600.055*
C20.19662 (14)0.06344 (19)0.9742 (3)0.0577 (6)
H20.24990.07001.03180.069*
C30.16031 (15)0.03240 (18)0.9465 (3)0.0621 (6)
H30.18850.09180.98600.074*
C40.08173 (15)0.03995 (16)0.8596 (3)0.0526 (5)
H40.05570.10430.84180.063*
C50.04188 (11)0.04962 (13)0.7990 (2)0.0378 (4)
O30.09406 (9)0.38548 (10)0.82828 (16)0.0415 (3)
H3A0.1036 (15)0.4077 (17)0.744 (2)0.060 (5)*
H3B0.0888 (15)0.4367 (19)0.896 (3)0.060 (5)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.0365 (2)0.02568 (19)0.0324 (2)0.0000.00432 (13)0.000
O10.0608 (8)0.0332 (7)0.0383 (7)0.0073 (6)0.0147 (6)0.0032 (5)
O20.1030 (13)0.0415 (8)0.0453 (8)0.0221 (8)0.0154 (8)0.0008 (7)
C100.0482 (10)0.0399 (10)0.0363 (10)0.0043 (8)0.0066 (8)0.0002 (8)
C110.0961 (18)0.0636 (15)0.0481 (13)0.0154 (14)0.0316 (12)0.0030 (11)
N10.0357 (8)0.0318 (7)0.0390 (8)0.0014 (6)0.0071 (6)0.0011 (6)
C10.0414 (10)0.0466 (11)0.0500 (11)0.0033 (9)0.0012 (8)0.0040 (9)
C20.0447 (11)0.0689 (15)0.0594 (13)0.0129 (11)0.0014 (10)0.0142 (12)
C30.0648 (14)0.0526 (13)0.0696 (15)0.0245 (12)0.0116 (12)0.0209 (12)
C40.0596 (13)0.0326 (10)0.0668 (14)0.0079 (9)0.0149 (10)0.0078 (10)
C50.0423 (10)0.0311 (9)0.0415 (10)0.0031 (7)0.0152 (8)0.0027 (8)
O30.0534 (8)0.0342 (7)0.0369 (8)0.0039 (6)0.0015 (6)0.0037 (6)
Geometric parameters (Å, º) top
Co—O12.0974 (13)C1—C21.378 (3)
Co—N12.1229 (14)C1—H10.930
Co—O32.1258 (13)C2—C31.370 (3)
O1—C101.257 (2)C2—H20.930
O2—C101.253 (2)C3—C41.377 (3)
C10—C111.511 (3)C3—H30.930
C11—H11A0.960C4—C51.387 (3)
C11—H11B0.960C4—H40.930
C11—H11C0.960C5—C5i1.486 (4)
N1—C51.343 (2)O3—H3A0.768 (16)
N1—C11.343 (2)O3—H3B0.86 (2)
O1i—Co—O1179.96 (7)C5—N1—Co116.34 (12)
O1—Co—N1i90.83 (5)C1—N1—Co124.87 (13)
O1—Co—N189.14 (5)N1—C1—C2122.5 (2)
N1i—Co—N176.62 (8)N1—C1—H1118.8
O1—Co—O3i87.32 (5)C2—C1—H1118.8
N1—Co—O3i170.59 (5)C3—C2—C1118.8 (2)
O1—Co—O392.71 (5)C3—C2—H2120.6
N1i—Co—O3170.60 (5)C1—C2—H2120.6
N1—Co—O394.72 (6)C2—C3—C4119.4 (2)
O3i—Co—O394.15 (8)C2—C3—H3120.3
C10—O1—Co127.51 (12)C4—C3—H3120.3
O2—C10—O1124.31 (17)C3—C4—C5119.2 (2)
O2—C10—C11117.90 (18)C3—C4—H4120.4
O1—C10—C11117.79 (17)C5—C4—H4120.4
C10—C11—H11A109.5N1—C5—C4121.45 (18)
C10—C11—H11B109.5N1—C5—C5i115.16 (10)
H11A—C11—H11B109.5C4—C5—C5i123.38 (12)
C10—C11—H11C109.5Co—O3—H3A98.3 (19)
H11A—C11—H11C109.5Co—O3—H3B128.8 (16)
H11B—C11—H11C109.5H3A—O3—H3B108 (2)
C5—N1—C1118.62 (16)
Symmetry code: (i) x, y, z+3/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3A···O2i0.77 (2)1.89 (2)2.635 (2)164 (3)
O3—H3B···O2ii0.86 (2)1.92 (2)2.7663 (19)165 (2)
Symmetry codes: (i) x, y, z+3/2; (ii) x, y+1, z+2.
 

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