Aqua-bis-(4-chloro-benzoato)-κ(2) O,O';κO-bis-(pyridine-κN)cobalt(II).

In the title compound, [Co(C7H4ClO2)2(C5H5N)2(H2O)], the Co(II) atom is six-coordinated by three O atoms from a bidentate and a monodentate 4-chloro-benzoate ligand, two N atoms from two pyridine ligands and a water O atom, giving a distorted octa-hedral geometry. In the crystal, the complex mol-ecules are connected by O-H⋯O hydrogen bonds and π-π interactions between the benzene rings [centroid-centroid distance = 3.8924 (17) Å] into a chain along [010]. Between adjacent chains, π-π inter-actions occur between the pyridine rings [centroid-centroid distance = 3.898 (2) Å], giving an overall two-dimensional architecture.

Related literature

For structures and applications of related compounds, see: Macgillivray et al. (1998 ▶); Masaoka et al. (2001 ▶); Qiu et al. (2008 ▶); Wang & Sun (2012 ▶).

Experimental

Crystal data

[Co(C7H4ClO2)2(C5H5N)2(H2O)]

M = 546.25

Monoclinic,

a = 15.1157 (8) Å

b = 5.8696 (3) Å

c = 28.5419 (9) Å

β = 109.682 (3)°

V = 2384.4 (2) Å3

Z = 4

Mo Kα radiation

μ = 0.98 mm−1

T = 298 K

0.40 × 0.30 × 0.20 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.695, T max = 0.828

15626 measured reflections

4175 independent reflections

3590 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.039

wR(F 2) = 0.082

S = 1.10

4175 reflections

307 parameters

H-atom parameters constrained

Δρmax = 0.48 e Å−3

Δρmin = −0.43 e Å−3

Data collection: APEX2 (Bruker, 2007 ▶); cell refinement: SAINT (Bruker, 2007 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536813006752/hy2620sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536813006752/hy2620Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

[Co(C7H4ClO2)2(C5H5N)2(H2O)]	F(000) = 1116
Mr = 546.25	Dx = 1.522 Mg m−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6935 reflections
a = 15.1157 (8) Å	θ = 2.4–28.2°
b = 5.8696 (3) Å	µ = 0.98 mm−1
c = 28.5419 (9) Å	T = 298 K
β = 109.682 (3)°	Block, purple
V = 2384.4 (2) Å3	0.40 × 0.30 × 0.20 mm
Z = 4

Bruker APEXII CCD diffractometer	4175 independent reflections
Radiation source: fine-focus sealed tube	3590 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.028
φ and ω scans	θmax = 25.0°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −17→17
Tmin = 0.695, Tmax = 0.828	k = −6→6
15626 measured reflections	l = −33→33

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) = 0.082	H-atom parameters constrained
S = 1.10	w = 1/[σ2(Fo2) + (0.0201P)2 + 2.9673P] where P = (Fo2 + 2Fc2)/3
4175 reflections	(Δ/σ)max = 0.001
307 parameters	Δρmax = 0.48 e Å−3
0 restraints	Δρmin = −0.43 e Å−3

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
Co1	0.23784 (2)	0.86593 (6)	0.875872 (13)	0.02636 (11)
Cl1	−0.21542 (8)	0.3351 (2)	0.95560 (5)	0.0979 (4)
Cl2	0.71492 (7)	0.92030 (19)	0.78128 (5)	0.0839 (4)
O1	0.10651 (13)	0.9072 (3)	0.88994 (7)	0.0379 (5)
O2	0.17142 (13)	0.5694 (3)	0.89912 (7)	0.0359 (5)
O3	0.35454 (13)	0.7911 (4)	0.86129 (7)	0.0451 (5)
O4	0.40222 (15)	0.4307 (4)	0.86863 (9)	0.0556 (6)
O5	0.24608 (13)	1.2116 (3)	0.86343 (7)	0.0366 (5)
H1W	0.2964	1.2776	0.8651	0.055*
H2W	0.2166	1.2839	0.8774	0.055*
N1	0.16311 (15)	0.8021 (4)	0.79767 (8)	0.0326 (5)
N2	0.31910 (15)	0.9057 (4)	0.95367 (8)	0.0325 (5)
C2	0.0318 (2)	0.3927 (5)	0.93584 (10)	0.0412 (7)
H2	0.0852	0.3037	0.9411	0.049*
C3	−0.0535 (2)	0.7357 (6)	0.90731 (11)	0.0420 (7)
H3	−0.0569	0.8806	0.8936	0.050*
C6	0.02714 (19)	0.6065 (5)	0.91523 (9)	0.0319 (6)
C7	0.10590 (18)	0.7004 (5)	0.90078 (9)	0.0301 (6)
C8	−0.1215 (2)	0.4410 (6)	0.94008 (12)	0.0524 (9)
C9	−0.0427 (2)	0.3096 (6)	0.94881 (12)	0.0496 (8)
H9	−0.0391	0.1663	0.9633	0.060*
C10	−0.1284 (2)	0.6540 (6)	0.91935 (12)	0.0526 (9)
H10	−0.1824	0.7411	0.9136	0.063*
C12	0.55779 (19)	0.5577 (5)	0.84130 (11)	0.0374 (7)
H12	0.5598	0.4156	0.8560	0.045*
C13	0.5506 (2)	0.9779 (5)	0.79653 (11)	0.0420 (7)
H13	0.5482	1.1187	0.7812	0.050*
C14	0.48302 (18)	0.7019 (4)	0.83676 (9)	0.0288 (6)
C15	0.6245 (2)	0.8322 (5)	0.80206 (12)	0.0436 (7)
C16	0.4800 (2)	0.9117 (5)	0.81416 (10)	0.0356 (7)
H16	0.4298	1.0094	0.8108	0.043*
C17	0.6296 (2)	0.6223 (5)	0.82424 (12)	0.0471 (8)
H17	0.6802	0.5258	0.8277	0.056*
C18	0.40645 (18)	0.6316 (5)	0.85674 (10)	0.0343 (6)
C22	0.1111 (2)	0.6170 (5)	0.78027 (11)	0.0402 (7)
H22	0.1064	0.5078	0.8029	0.048*
C23	0.0641 (2)	0.5797 (5)	0.73044 (11)	0.0466 (8)
H23	0.0285	0.4483	0.7200	0.056*
C24	0.0700 (2)	0.7357 (6)	0.69669 (11)	0.0487 (8)
H24	0.0374	0.7157	0.6629	0.058*
C25	0.1706 (2)	0.9504 (6)	0.76401 (11)	0.0468 (8)
H25	0.2081	1.0784	0.7750	0.056*
C27	0.3169 (2)	1.0861 (5)	0.98112 (11)	0.0455 (8)
H27	0.2752	1.2033	0.9667	0.055*
C28	0.3784 (2)	0.7390 (5)	0.97579 (11)	0.0425 (7)
H28	0.3801	0.6097	0.9573	0.051*
C29	0.3737 (3)	1.1083 (6)	1.03022 (12)	0.0572 (9)
H29	0.3704	1.2379	1.0483	0.069*
C30	0.4374 (2)	0.7476 (6)	1.02459 (11)	0.0497 (8)
H30	0.4778	0.6275	1.0386	0.060*
C31	0.4349 (2)	0.9365 (6)	1.05170 (12)	0.0545 (9)
H31	0.4745	0.9486	1.0846	0.065*
C34	0.1252 (2)	0.9234 (6)	0.71350 (11)	0.0541 (9)
H34	0.1321	1.0317	0.6912	0.065*

	U11	U22	U33	U12	U13	U23
Co1	0.02674 (19)	0.02380 (19)	0.02987 (19)	−0.00091 (15)	0.01127 (14)	0.00061 (15)
Cl1	0.0735 (7)	0.1326 (11)	0.1053 (9)	−0.0426 (7)	0.0536 (7)	0.0101 (8)
Cl2	0.0694 (6)	0.0799 (7)	0.1319 (10)	−0.0037 (5)	0.0727 (7)	0.0154 (7)
O1	0.0372 (11)	0.0302 (11)	0.0534 (12)	0.0000 (9)	0.0246 (10)	0.0037 (9)
O2	0.0396 (11)	0.0296 (10)	0.0458 (11)	−0.0011 (9)	0.0240 (9)	−0.0020 (9)
O3	0.0355 (11)	0.0561 (14)	0.0504 (13)	0.0067 (10)	0.0233 (10)	0.0017 (11)
O4	0.0485 (13)	0.0444 (14)	0.0834 (17)	−0.0051 (11)	0.0348 (12)	0.0148 (12)
O5	0.0400 (11)	0.0224 (10)	0.0523 (13)	−0.0030 (8)	0.0220 (10)	−0.0017 (9)
N1	0.0320 (12)	0.0334 (13)	0.0325 (13)	−0.0028 (10)	0.0111 (10)	−0.0001 (10)
N2	0.0337 (12)	0.0308 (13)	0.0336 (12)	−0.0027 (10)	0.0120 (10)	−0.0015 (10)
C2	0.0516 (18)	0.0354 (16)	0.0411 (17)	−0.0053 (14)	0.0215 (14)	−0.0031 (14)
C3	0.0391 (17)	0.0479 (18)	0.0434 (18)	−0.0028 (14)	0.0195 (14)	0.0011 (15)
C6	0.0359 (15)	0.0320 (15)	0.0290 (14)	−0.0078 (12)	0.0127 (12)	−0.0058 (12)
C7	0.0316 (15)	0.0320 (16)	0.0268 (14)	−0.0024 (12)	0.0101 (12)	−0.0047 (12)
C8	0.051 (2)	0.069 (2)	0.0457 (19)	−0.0261 (18)	0.0284 (16)	−0.0083 (17)
C9	0.068 (2)	0.0407 (18)	0.0465 (19)	−0.0185 (17)	0.0278 (17)	−0.0013 (15)
C10	0.0381 (18)	0.069 (2)	0.057 (2)	−0.0014 (17)	0.0235 (16)	−0.0030 (18)
C12	0.0384 (16)	0.0290 (15)	0.0486 (18)	0.0013 (12)	0.0196 (14)	0.0022 (13)
C13	0.0524 (19)	0.0335 (16)	0.0463 (18)	−0.0039 (14)	0.0249 (15)	0.0013 (14)
C14	0.0287 (14)	0.0283 (14)	0.0296 (14)	−0.0035 (11)	0.0102 (11)	−0.0050 (11)
C15	0.0393 (17)	0.0460 (19)	0.0549 (19)	−0.0064 (14)	0.0283 (15)	−0.0045 (15)
C16	0.0383 (16)	0.0343 (16)	0.0375 (15)	0.0082 (13)	0.0169 (13)	0.0028 (13)
C17	0.0364 (17)	0.0445 (18)	0.068 (2)	0.0080 (14)	0.0280 (16)	0.0014 (17)
C18	0.0287 (14)	0.0429 (17)	0.0294 (14)	−0.0012 (13)	0.0075 (12)	−0.0009 (13)
C22	0.0436 (17)	0.0338 (16)	0.0405 (16)	−0.0031 (14)	0.0106 (13)	0.0024 (14)
C23	0.0450 (18)	0.0433 (19)	0.0443 (18)	−0.0075 (15)	0.0055 (15)	−0.0102 (15)
C24	0.054 (2)	0.056 (2)	0.0304 (17)	0.0062 (17)	0.0064 (15)	−0.0060 (15)
C25	0.059 (2)	0.0460 (18)	0.0364 (17)	−0.0149 (16)	0.0173 (15)	0.0008 (14)
C27	0.0542 (19)	0.0370 (18)	0.0449 (18)	−0.0008 (14)	0.0161 (15)	−0.0032 (14)
C28	0.0462 (18)	0.0401 (17)	0.0403 (18)	0.0021 (15)	0.0135 (14)	−0.0021 (14)
C29	0.080 (3)	0.050 (2)	0.0416 (19)	−0.018 (2)	0.0209 (18)	−0.0157 (17)
C30	0.0466 (19)	0.060 (2)	0.0375 (18)	0.0030 (16)	0.0071 (15)	0.0085 (16)
C31	0.056 (2)	0.069 (2)	0.0323 (17)	−0.0182 (19)	0.0068 (15)	0.0001 (17)
C34	0.075 (2)	0.054 (2)	0.0351 (17)	−0.0041 (18)	0.0209 (17)	0.0077 (15)

Co1—O3	1.9931 (19)	C12—C14	1.382 (4)
Co1—O5	2.0710 (18)	C12—C17	1.384 (4)
Co1—N2	2.158 (2)	C12—H12	0.9300
Co1—O1	2.1674 (18)	C13—C15	1.373 (4)
Co1—N1	2.168 (2)	C13—C16	1.381 (4)
Co1—O2	2.2196 (18)	C13—H13	0.9300
Cl1—C8	1.738 (3)	C14—C16	1.384 (4)
Cl2—C15	1.741 (3)	C14—C18	1.510 (4)
O1—C7	1.253 (3)	C15—C17	1.376 (4)
O2—C7	1.268 (3)	C16—H16	0.9300
O3—C18	1.256 (3)	C17—H17	0.9300
O4—C18	1.235 (4)	C22—C23	1.377 (4)
O5—H1W	0.8405	C22—H22	0.9300
O5—H2W	0.8101	C23—C24	1.354 (4)
N1—C25	1.329 (4)	C23—H23	0.9300
N1—C22	1.335 (4)	C24—C34	1.368 (5)
N2—C27	1.324 (4)	C24—H24	0.9300
N2—C28	1.334 (4)	C25—C34	1.381 (4)
C2—C6	1.378 (4)	C25—H25	0.9300
C2—C9	1.387 (4)	C27—C29	1.381 (4)
C2—H2	0.9300	C27—H27	0.9300
C3—C10	1.375 (4)	C28—C30	1.379 (4)
C3—C6	1.388 (4)	C28—H28	0.9300
C3—H3	0.9300	C29—C31	1.366 (5)
C6—C7	1.491 (4)	C29—H29	0.9300
C8—C9	1.370 (5)	C30—C31	1.359 (5)
C8—C10	1.372 (5)	C30—H30	0.9300
C9—H9	0.9300	C31—H31	0.9300
C10—H10	0.9300	C34—H34	0.9300
O3—Co1—O5	94.10 (8)	C17—C12—H12	119.6
O3—Co1—N2	90.09 (8)	C15—C13—C16	118.8 (3)
O5—Co1—N2	91.37 (8)	C15—C13—H13	120.6
O3—Co1—O1	173.52 (9)	C16—C13—H13	120.6
O5—Co1—O1	91.95 (7)	C12—C14—C16	119.1 (2)
N2—Co1—O1	92.10 (8)	C12—C14—C18	120.3 (2)
O3—Co1—N1	86.43 (8)	C16—C14—C18	120.7 (2)
O5—Co1—N1	91.91 (8)	C13—C15—C17	121.9 (3)
N2—Co1—N1	175.38 (9)	C13—C15—Cl2	118.5 (2)
O1—Co1—N1	91.03 (8)	C17—C15—Cl2	119.6 (2)
O3—Co1—O2	114.26 (8)	C13—C16—C14	120.8 (3)
O5—Co1—O2	151.53 (7)	C13—C16—H16	119.6
N2—Co1—O2	86.29 (8)	C14—C16—H16	119.6
O1—Co1—O2	59.84 (7)	C15—C17—C12	118.6 (3)
N1—Co1—O2	92.35 (8)	C15—C17—H17	120.7
C7—O1—Co1	91.20 (16)	C12—C17—H17	120.7
C7—O2—Co1	88.45 (16)	O4—C18—O3	126.3 (3)
C18—O3—Co1	144.4 (2)	O4—C18—C14	118.8 (3)
Co1—O5—H1W	123.2	O3—C18—C14	114.9 (3)
Co1—O5—H2W	110.7	N1—C22—C23	123.2 (3)
H1W—O5—H2W	111.6	N1—C22—H22	118.4
C25—N1—C22	116.5 (2)	C23—C22—H22	118.4
C25—N1—Co1	119.32 (19)	C24—C23—C22	119.5 (3)
C22—N1—Co1	124.12 (19)	C24—C23—H23	120.2
C27—N2—C28	117.0 (3)	C22—C23—H23	120.2
C27—N2—Co1	125.2 (2)	C23—C24—C34	118.3 (3)
C28—N2—Co1	117.81 (19)	C23—C24—H24	120.9
C6—C2—C9	120.3 (3)	C34—C24—H24	120.9
C6—C2—H2	119.8	N1—C25—C34	123.1 (3)
C9—C2—H2	119.8	N1—C25—H25	118.4
C10—C3—C6	121.3 (3)	C34—C25—H25	118.4
C10—C3—H3	119.3	N2—C27—C29	123.0 (3)
C6—C3—H3	119.3	N2—C27—H27	118.5
C2—C6—C3	118.9 (3)	C29—C27—H27	118.5
C2—C6—C7	121.6 (3)	N2—C28—C30	123.7 (3)
C3—C6—C7	119.5 (3)	N2—C28—H28	118.2
O1—C7—O2	120.5 (2)	C30—C28—H28	118.2
O1—C7—C6	120.0 (2)	C31—C29—C27	118.8 (3)
O2—C7—C6	119.5 (2)	C31—C29—H29	120.6
C9—C8—C10	121.8 (3)	C27—C29—H29	120.6
C9—C8—Cl1	119.2 (3)	C31—C30—C28	118.2 (3)
C10—C8—Cl1	119.1 (3)	C31—C30—H30	120.9
C8—C9—C2	119.2 (3)	C28—C30—H30	120.9
C8—C9—H9	120.4	C30—C31—C29	119.4 (3)
C2—C9—H9	120.4	C30—C31—H31	120.3
C8—C10—C3	118.4 (3)	C29—C31—H31	120.3
C8—C10—H10	120.8	C24—C34—C25	119.2 (3)
C3—C10—H10	120.8	C24—C34—H34	120.4
C14—C12—C17	120.9 (3)	C25—C34—H34	120.4
C14—C12—H12	119.6

D—H···A	D—H	H···A	D···A	D—H···A
O5—H1W···O4i	0.84	1.81	2.648 (3)	178
O5—H2W···O2i	0.81	1.99	2.737 (3)	154

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H1W⋯O4i	0.84	1.81	2.648 (3)	178
O5—H2W⋯O2i	0.81	1.99	2.737 (3)	154

Symmetry code: (i) .