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Acta Cryst. (2003). E59, m333-m335
https://doi.org/10.1107/S1600536803010249
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Di­aqua(4,4'-bi­pyridine)­bis(4-cyano­benzoato)­cobalt(II)

H.-Y. He, A.-Q. Ma and L.-G. Zhu
In the title polymeric complex, [Co(C8H4NO2)2(C10H8N2)(H2O)2]n, the CoII atom, located on an inversion center, is surrounded by two N-donor mol­ecules, two water mol­ecules, and two 4-cyano­benzoate ligands, which impose an octahedral environment on the metal. 4-Cyano­benzoate, acting as a bridging linker, coord­inates to the metal center in a monodentate fashion, in a skew mode. Both bridging spacers, viz. the 4,4'-bi­pyridine and 4-cyano­benzoate ligands, link adjacent metal atoms into a two-dimensional network.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803010249/ww6079sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803010249/ww6079Isup2.hkl
Contains datablock I

CCDC reference: 214779

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.035
  • wR factor = 0.087
  • Data-to-parameter ratio = 13.5

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Yellow Alert Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
          Tmin and Tmax reported:      0.605     0.815
          Tmin' and Tmax expected:      0.780     0.815
          RR' =      0.775
          Please check that your absorption correction is appropriate.

REFLT_03
         From the CIF: _diffrn_reflns_theta_max           28.24
         From the CIF: _reflns_number_total               2830
         TEST2: Reflns within _diffrn_reflns_theta_max
         Count of symmetry unique reflns         2993
         Completeness (_total/calc)             94.55%
          Alert C: < 95% complete

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(5)   -   C(8)   =       1.45 Ang.

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      1
                   O1  -CO  -O1  -C1   -103.07  0.13   2.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #      8
                   N2  -CO  -N1  -C9    -85.00 53.00   1.565   1.555   1.555   2.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     13
                   N2  -CO  -N1  -C9     95.00 59.00   1.565   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     32
                   C4  -C5  -C8  -N3     44.00 32.00   1.555   1.555   1.555   1.555

PLAT_710  Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle #     33
                   C6  -C5  -C8  -N3   -136.00 32.00   1.555   1.555   1.555   1.555


 0 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 8 Alert Level C = Please check
Comment top

In the field of crystal engineering, 4,4'-bipyridine has been extensively used to construct novel one-, two-, and three-dimensional coordination polymers due to their potential application as functional materials (Kitagawa & Kondo, 1998; Moulton & Zaworotko, 2001). The combination of 4,4'-bipyridine and carboxylic acid is largely directed toward fascinating topologies (Tao et al., 2002). 4-Cyanobenzoic acid (Hcba) has been used to develop new blue fluorescent materials; two crystal structures involving this ligand were recently reported (He & Zhu, 2003; Yuan et al., 2001) and there are no reports of the cyano groups coordinating to a metal center or forming hydrogen bonds. Here we present the crystal structure of the CoII one-dimensional network of the title compound, (I), which provides an interesting example of the cyano group of Hcba as a hydrogen-bond acceptor.

The structure of (I) consists of one CoII atom, one 4,4'-bipyridine, two water molecules, and two cba ligands (Fig. 1). The CoII atom, located on an inversion center, displays an octahedral geometry. Two 4-cyanobenzoate groups and two pyridine rings of the 4,4'-bipyridine ligands are located on opposite sides to minimize repulsion between the ligands. The dihedral angle between the two rings of 4,4'-bipyridine is 30.44 (13)°, indicating a large torsion. The cobalt metal centers are linked by two bidentate 4,4'-bipyridine linear spacers which leads to a one-dimensional chain along the a axis (Fig. 2). The Co—O1 bond length [2.0792 (12) Å] is shorter than that Co—O3 [2.1548 (15) Å], indicating some distortion of the coordination geometry. The Co—N bond lengths are similar to those of CoII complexes with a 4,4'-bipyridine bridging linker (Hu et al., 2002). The 4-cyanobenzoate ligand is coordinated, in a monodentate fashion, in a skew mode [Co—O1—C1—C2 = 156.36 (11)°] to the cobalt center. The O—H···N hydrogen bonds between cyano groups and water molecules result in dimeric building units, i.e. [Co2(cba)2(H2O)2]. Thus, the one-dimensional hydrogen-bonding network is extended by cba as a hydrogen-bonding bridging linker (Fig. 3). As expected, both cba and 4,4'-bipyridine acting as linkages create a two-dimensional framework, with a Co···Co distance for the cba linkage of 11.983 (2) Å and a Co···Co separation for 4,4'-bipyridine linkage of 11.379 (2) Å (Fig. 4).

Experimental top

Crystals were grown by the layer method using two-layer solutions in a narrow tube with a diameter of 0.8 cm. The upper solution was 10 ml me thanol containing 0.05 mol l−1 4-cyanbenzoic acid and 0.025 mol l−1 4,4'-bipyridine. The lower solution was 5 ml 0.05 mol l−1 Co(CH3COO)2·4H2O in water. After standing for two weeks, purple needle crystals of (I) were obtained and filtered off.

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SMART; data reduction: SHELXTL (Bruker, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Figures top
[Figure 1] Fig. 1. ORTEP diagram of (I), showing the atom-labeling scheme. Displacement ellipsoids are drawn at the 50% probability level.
[Figure 2] Fig. 2. View of the one-dimensional network formed by the [CoII(4,4'-bipyridine)] building block.
[Figure 3] Fig. 3. View of the one-dimensional hydrogen-bond network formed by the [Co2(cba)2(H2O)2] building unit.
[Figure 4] Fig. 4. View of the two-dimensional network constructed by bridging linkers of 4,4'-bipyridine and 4-cyanobenzoate ligands.
(I) top
Crystal data top
[Co(C8H4NO2)2(C10H8N2)(H2O)2]F(000) = 1116
Mr = 543.39Dx = 1.497 Mg m−3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 2702 reflections
a = 10.8329 (9) Åθ = 5.2–55.6°
b = 11.3792 (9) ŵ = 0.76 mm−1
c = 19.7327 (16) ÅT = 293 K
β = 97.662 (2)°Needle, pink
V = 2410.7 (3) Å30.32 × 0.30 × 0.27 mm
Z = 4
Data collection top
Bruker CCD area-detector
diffractometer		2830 independent reflections
Radiation source: fine-focus sealed tube2266 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.029
ϕ and ω scansθmax = 28.2°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		h = −14→14
Tmin = 0.605, Tmax = 0.815k = −14→14
7278 measured reflectionsl = −25→18
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)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.087H atoms treated by a mixture of independent and constrained refinement
S = 1.00 w = 1/[σ2(Fo2) + (0.045P)2]
where P = (Fo2 + 2Fc2)/3
2830 reflections(Δ/σ)max = 0.001
210 parametersΔρmax = 0.38 e Å−3
0 restraintsΔρmin = −0.26 e Å−3
Crystal data top
[Co(C8H4NO2)2(C10H8N2)(H2O)2]V = 2410.7 (3) Å3
Mr = 543.39Z = 4
Monoclinic, C2/cMo Kα radiation
a = 10.8329 (9) ŵ = 0.76 mm−1
b = 11.3792 (9) ÅT = 293 K
c = 19.7327 (16) Å0.32 × 0.30 × 0.27 mm
β = 97.662 (2)°
Data collection top
Bruker CCD area-detector
diffractometer		2830 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)		2266 reflections with I > 2σ(I)
Tmin = 0.605, Tmax = 0.815Rint = 0.029
7278 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0350 restraints
wR(F2) = 0.087H atoms treated by a mixture of independent and constrained refinement
S = 1.00Δρmax = 0.38 e Å−3
2830 reflectionsΔρmin = −0.26 e Å−3
210 parameters
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
Co0.00000.99524 (2)0.25000.02437 (12)
O10.15648 (11)0.98432 (9)0.32321 (7)0.0304 (3)
O20.08213 (13)1.05745 (13)0.41457 (7)0.0475 (4)
O30.11660 (13)1.00046 (14)0.16970 (8)0.0360 (3)
N10.00000.80683 (16)0.25000.0271 (5)
N20.00000.18433 (16)0.25000.0271 (4)
N30.62514 (19)0.72518 (18)0.59807 (11)0.0647 (6)
C10.15987 (17)1.00064 (14)0.38713 (10)0.0320 (4)
C20.26562 (16)0.94349 (16)0.43295 (10)0.0329 (4)
C30.2710 (3)0.9523 (2)0.50260 (12)0.0604 (7)
C40.3640 (3)0.8966 (2)0.54516 (13)0.0669 (8)
C50.45224 (19)0.83169 (18)0.51835 (11)0.0430 (5)
C60.4482 (2)0.8218 (2)0.44890 (12)0.0512 (6)
C70.35454 (19)0.8782 (2)0.40627 (11)0.0465 (5)
C80.5494 (2)0.77226 (19)0.56278 (12)0.0501 (6)
C90.10606 (16)0.74478 (14)0.26169 (10)0.0301 (4)
C100.11041 (16)0.62410 (14)0.26134 (10)0.0298 (4)
C110.00000.56061 (19)0.25000.0248 (5)
C120.00000.43116 (19)0.25000.0255 (5)
C130.09153 (16)0.36720 (15)0.28971 (10)0.0293 (4)
C140.08851 (16)0.24640 (15)0.28834 (10)0.0302 (4)
H10.210 (3)0.985 (2)0.5206 (15)0.084 (10)*
H20.366 (2)0.903 (2)0.5927 (16)0.093 (9)*
H30.509 (2)0.7825 (19)0.4299 (12)0.059 (7)*
H40.3478 (19)0.871 (2)0.3575 (13)0.065 (7)*
H50.1812 (15)0.7910 (15)0.2710 (9)0.027 (5)*
H60.1857 (16)0.5863 (15)0.2667 (9)0.030 (5)*
H70.1527 (17)0.3994 (16)0.3182 (10)0.038 (5)*
H80.1510 (18)0.2033 (17)0.3162 (11)0.046 (6)*
H90.130 (2)0.937 (2)0.1540 (14)0.075 (9)*
H100.065 (2)1.029 (2)0.1404 (13)0.054 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co0.02377 (18)0.01565 (17)0.0326 (2)0.000−0.00046 (13)0.000
O10.0308 (6)0.0263 (6)0.0320 (7)0.0003 (5)−0.0028 (5)0.0007 (5)
O20.0440 (8)0.0529 (9)0.0436 (9)0.0150 (7)−0.0020 (7)−0.0116 (7)
O30.0298 (7)0.0358 (8)0.0418 (9)−0.0028 (6)0.0024 (6)−0.0027 (7)
N10.0259 (10)0.0167 (9)0.0384 (12)0.0000.0030 (9)0.000
N20.0255 (10)0.0181 (9)0.0368 (12)0.0000.0005 (9)0.000
N30.0714 (14)0.0623 (13)0.0543 (13)0.0135 (10)−0.0135 (11)0.0168 (11)
C10.0312 (9)0.0254 (9)0.0377 (11)−0.0019 (7)−0.0018 (8)−0.0015 (8)
C20.0335 (10)0.0309 (9)0.0329 (10)−0.0009 (8)−0.0010 (8)0.0017 (8)
C30.0657 (16)0.0755 (17)0.0377 (13)0.0303 (14)−0.0010 (12)−0.0051 (13)
C40.0861 (19)0.0823 (19)0.0284 (12)0.0284 (15)−0.0063 (12)0.0004 (13)
C50.0466 (12)0.0403 (11)0.0392 (12)0.0033 (10)−0.0053 (10)0.0083 (10)
C60.0433 (12)0.0657 (15)0.0432 (13)0.0187 (11)0.0004 (10)0.0058 (12)
C70.0422 (12)0.0650 (14)0.0306 (11)0.0140 (10)−0.0011 (9)0.0048 (11)
C80.0602 (14)0.0449 (12)0.0413 (12)0.0005 (11)−0.0076 (11)0.0085 (10)
C90.0223 (8)0.0210 (8)0.0464 (11)−0.0023 (7)0.0021 (8)−0.0009 (8)
C100.0214 (8)0.0198 (8)0.0477 (11)0.0026 (7)0.0031 (8)0.0014 (8)
C110.0264 (12)0.0162 (11)0.0312 (13)0.0000.0021 (10)0.000
C120.0262 (12)0.0183 (11)0.0328 (14)0.0000.0073 (10)0.000
C130.0253 (9)0.0213 (8)0.0394 (11)−0.0025 (7)−0.0027 (8)−0.0018 (8)
C140.0277 (9)0.0217 (8)0.0395 (11)0.0023 (7)−0.0017 (8)0.0030 (8)
Geometric parameters (Å, º) top
Co—O12.0792 (12)C3—H10.88 (3)
Co—O1i2.0792 (12)C4—C51.369 (3)
Co—N12.1440 (18)C4—H20.94 (3)
Co—N2ii2.1517 (18)C5—C61.370 (3)
Co—O3i2.1548 (15)C5—C81.445 (3)
Co—O32.1548 (15)C6—C71.386 (3)
O1—C11.270 (2)C6—H30.92 (2)
O2—C11.242 (2)C7—H40.96 (2)
O3—H90.80 (3)C9—C101.374 (2)
O3—H100.82 (2)C9—H50.966 (17)
N1—C9i1.3421 (19)C10—C111.390 (2)
N1—C91.3421 (19)C10—H60.916 (17)
N2—C141.341 (2)C11—C10i1.390 (2)
N2—C14i1.341 (2)C11—C121.473 (3)
N2—Coiii2.1517 (18)C12—C13i1.386 (2)
N3—C81.137 (3)C12—C131.386 (2)
C1—C21.509 (2)C13—C141.375 (2)
C2—C31.371 (3)C13—H70.889 (19)
C2—C71.376 (3)C14—H80.95 (2)
C3—C41.377 (3)
O1—Co—O1i173.15 (6)C4—C3—H1119 (2)
O1—Co—N186.57 (3)C5—C4—C3120.3 (2)
O1i—Co—N186.57 (3)C5—C4—H2120.1 (17)
O1—Co—N2ii93.43 (3)C3—C4—H2119.6 (17)
O1i—Co—N2ii93.43 (3)C4—C5—C6120.0 (2)
N1—Co—N2ii180.0C4—C5—C8120.5 (2)
O1—Co—O3i89.67 (5)C6—C5—C8119.5 (2)
O1i—Co—O3i90.52 (5)C5—C6—C7119.5 (2)
N1—Co—O3i91.58 (4)C5—C6—H3121.3 (15)
N2ii—Co—O3i88.42 (4)C7—C6—H3119.1 (15)
O1—Co—O390.52 (5)C2—C7—C6120.7 (2)
O1i—Co—O389.67 (5)C2—C7—H4118.0 (14)
N1—Co—O391.58 (4)C6—C7—H4121.3 (14)
N2ii—Co—O388.42 (4)N3—C8—C5179.4 (3)
O3i—Co—O3176.84 (9)N1—C9—C10123.64 (16)
C1—O1—Co126.44 (12)N1—C9—H5115.3 (10)
Co—O3—H9114.4 (18)C10—C9—H5121.1 (10)
Co—O3—H1097.0 (17)C9—C10—C11119.41 (16)
H9—O3—H10103 (2)C9—C10—H6119.9 (11)
C9i—N1—C9116.5 (2)C11—C10—H6120.6 (11)
C9i—N1—Co121.74 (10)C10—C11—C10i117.4 (2)
C9—N1—Co121.74 (10)C10—C11—C12121.32 (10)
C14—N2—C14i116.4 (2)C10i—C11—C12121.32 (10)
C14—N2—Coiii121.79 (10)C13i—C12—C13116.6 (2)
C14i—N2—Coiii121.79 (10)C13i—C12—C11121.69 (10)
O2—C1—O1125.28 (17)C13—C12—C11121.69 (10)
O2—C1—C2117.89 (17)C14—C13—C12120.04 (16)
O1—C1—C2116.81 (16)C14—C13—H7116.0 (12)
C3—C2—C7118.97 (19)C12—C13—H7123.9 (12)
C3—C2—C1119.79 (18)N2—C14—C13123.44 (17)
C7—C2—C1121.18 (18)N2—C14—H8117.1 (12)
C2—C3—C4120.5 (2)C13—C14—H8119.5 (12)
C2—C3—H1120 (2)
O1i—Co—O1—C1−103.07 (13)C3—C4—C5—C6−0.1 (4)
N1—Co—O1—C1−103.07 (13)C3—C4—C5—C8−179.5 (3)
N2ii—Co—O1—C176.93 (13)C4—C5—C6—C70.1 (4)
O3i—Co—O1—C1−11.47 (14)C8—C5—C6—C7179.6 (2)
O3—Co—O1—C1165.38 (14)C3—C2—C7—C60.1 (3)
O1—Co—N1—C9i147.94 (11)C1—C2—C7—C6−177.2 (2)
O1i—Co—N1—C9i−32.06 (11)C5—C6—C7—C2−0.1 (4)
N2ii—Co—N1—C9i−85 (53)C4—C5—C8—N344 (32)
O3i—Co—N1—C9i58.36 (11)C6—C5—C8—N3−136 (32)
O3—Co—N1—C9i−121.64 (11)C9i—N1—C9—C100.83 (15)
O1—Co—N1—C9−32.06 (11)Co—N1—C9—C10−179.17 (15)
O1i—Co—N1—C9147.94 (11)N1—C9—C10—C11−1.6 (3)
N2ii—Co—N1—C995 (59)C9—C10—C11—C10i0.76 (14)
O3i—Co—N1—C9−121.64 (11)C9—C10—C11—C12−179.24 (14)
O3—Co—N1—C958.36 (11)C10—C11—C12—C13i−149.56 (13)
Co—O1—C1—O2−22.1 (3)C10i—C11—C12—C13i30.44 (13)
Co—O1—C1—C2156.36 (11)C10—C11—C12—C1330.44 (13)
O2—C1—C2—C32.1 (3)C10i—C11—C12—C13−149.56 (13)
O1—C1—C2—C3−176.5 (2)C13i—C12—C13—C140.05 (12)
O2—C1—C2—C7179.33 (19)C11—C12—C13—C14−179.95 (12)
O1—C1—C2—C70.8 (3)C14i—N2—C14—C130.05 (13)
C7—C2—C3—C40.0 (4)Coiii—N2—C14—C13−179.95 (13)
C1—C2—C3—C4177.3 (2)C12—C13—C14—N2−0.1 (3)
C2—C3—C4—C50.0 (5)
Symmetry codes: (i) −x, y, −z+1/2; (ii) x, y+1, z; (iii) x, y−1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H10···O2i0.82 (2)1.83 (3)2.620 (2)161 (2)
O3—H9···N3iv0.80 (3)2.15 (3)2.938 (2)167 (3)
Symmetry codes: (i) −x, y, −z+1/2; (iv) x−1/2, −y+3/2, z−1/2.

Experimental details

Crystal data
Chemical formula[Co(C8H4NO2)2(C10H8N2)(H2O)2]
Mr543.39
Crystal system, space groupMonoclinic, C2/c
Temperature (K)293
a, b, c (Å)10.8329 (9), 11.3792 (9), 19.7327 (16)
β (°) 97.662 (2)
V (Å3)2410.7 (3)
Z4
Radiation typeMo Kα
µ (mm−1)0.76
Crystal size (mm)0.32 × 0.30 × 0.27
Data collection
DiffractometerBruker CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.605, 0.815
No. of measured, independent and
observed [I > 2σ(I)] reflections		7278, 2830, 2266
Rint0.029
(sin θ/λ)max (Å−1)0.666
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.035, 0.087, 1.00
No. of reflections2830
No. of parameters210
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3)0.38, −0.26

Computer programs: SMART (Bruker, 1997), SMART, SHELXTL (Bruker, 1997), SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), SHELXTL.

Selected bond lengths (Å) top
Co—O12.0792 (12)Co—N2i2.1517 (18)
Co—N12.1440 (18)Co—O32.1548 (15)
Symmetry code: (i) x, y+1, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H10···O2ii0.82 (2)1.83 (3)2.620 (2)161 (2)
O3—H9···N3iii0.80 (3)2.15 (3)2.938 (2)167 (3)
Symmetry codes: (ii) −x, y, −z+1/2; (iii) x−1/2, −y+3/2, z−1/2.
 

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