catena-Poly[[diaqua-bis(1H-imidazole-κN(3))cobalt(II)]-μ-2,3,5,6-tetra-chloro-tereph-thal-ato-κ(2)O(1):O(4)].

In the title compound, [Co(C(8)Cl(4)O(4))(C(3)H(4)N(2))(2)(H(2)O)(2)](n), the Co(II) ion displays a distorted octa-hedral coordination geometry with two O atoms from two monodentate tetra-chloro-terephthalate dianions, two N atoms from two imidazole mol-ecules and two O atoms from two water mol-ecules. The Co(II) ions are connected via the tetra-chloro-terephthalate dianions into a chain running along the crystallographic [110] direction. Adjacent chains are linked into a two-dimensional network arranged parallel to (010) by classical N-H⋯O and O-H⋯O hydrogen bonds.

Related literature

For magnetism, gas storage and electrooptic properties, see: Kumar et al. (2009 ▶); Farha et al. (2009 ▶); Zhou et al. (2006 ▶); Mulder et al. (2005 ▶); Zhang et al. (2007 ▶). For the geometric parameters of related compounds, see: Murugavel et al. (2002 ▶); Rogan et al. (2006 ▶); Tong et al. (2002 ▶); Zhang & Lu (2004 ▶).

Experimental

Crystal data

[Co(C8Cl4O4)(C3H4N2)2(H2O)2]

M = 533.01

Monoclinic,

a = 18.646 (4) Å

b = 12.068 (2) Å

c = 10.741 (2) Å

β = 120.76 (3)°

V = 2076.9 (9) Å3

Z = 4

Mo Kα radiation

μ = 1.38 mm−1

T = 295 K

0.58 × 0.52 × 0.31 mm

Data collection

Bruker SMART APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.677, T max = 1.000

6189 measured reflections

2342 independent reflections

1959 reflections with I > 2σ(I)

R int = 0.022

Refinement

R[F 2 > 2σ(F 2)] = 0.032

wR(F 2) = 0.078

S = 1.06

2342 reflections

133 parameters

H-atom parameters constrained

Δρmax = 0.27 e Å−3

Δρmin = −0.29 e Å−3

Data collection: APEX2 (Bruker, 2005 ▶); cell refinement: SAINT (Bruker, 2005 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: PLATON (Spek, 2009 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812005429/rk2332sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812005429/rk2332Isup2.hkl

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

[Co(C8Cl4O4)(C3H4N2)2(H2O)2]	Z = 4
Mr = 533.01	F(000) = 1068
Monoclinic, C2/c	Dx = 1.705 Mg m−3
Hall symbol: -C 2yc	Mo Kα radiation, λ = 0.71073 Å
a = 18.646 (4) Å	µ = 1.38 mm−1
b = 12.068 (2) Å	T = 295 K
c = 10.741 (2) Å	Block, pink
β = 120.76 (3)°	0.58 × 0.52 × 0.31 mm
V = 2076.9 (9) Å3

Bruker SMART APEXII CCD diffractometer	2342 independent reflections
Radiation source: fine-focus sealed tube	1959 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
φ and ω scans	θmax = 27.5°, θmin = 3.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −18→24
Tmin = 0.677, Tmax = 1.000	k = −12→15
6189 measured reflections	l = −13→11

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: inferred from neighbouring sites
wR(F2) = 0.078	H-atom parameters constrained
S = 1.06	w = 1/[σ2(Fo2) + (0.041P)2 + 0.2172P] where P = (Fo2 + 2Fc2)/3
2342 reflections	(Δ/σ)max < 0.001
133 parameters	Δρmax = 0.27 e Å−3
0 restraints	Δρmin = −0.29 e Å−3

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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	0.5000	0.5000	0.5000	0.01850 (11)
Cl1	0.40036 (3)	0.13509 (5)	0.26222 (6)	0.04701 (19)
Cl2	0.29749 (4)	0.00958 (5)	−0.03453 (6)	0.04412 (17)
O1	0.40828 (7)	0.41632 (11)	0.30419 (12)	0.0236 (3)
O2	0.31637 (9)	0.35243 (14)	0.36131 (15)	0.0414 (4)
O3	0.58228 (8)	0.50886 (12)	0.42281 (15)	0.0323 (4)
H3A	0.5784	0.4877	0.3441	0.048*
H3B	0.6151	0.5642	0.4520	0.048*
N1	0.44543 (10)	0.65072 (14)	0.40112 (17)	0.0268 (4)
C1	0.34446 (11)	0.36395 (17)	0.27926 (18)	0.0229 (4)
C2	0.29635 (11)	0.30562 (17)	0.13275 (19)	0.0234 (4)
C3	0.31676 (11)	0.19887 (17)	0.11602 (19)	0.0263 (4)
C4	0.27131 (11)	0.14324 (17)	−0.0150 (2)	0.0251 (4)
C5	0.48095 (13)	0.7461 (2)	0.3896 (3)	0.0399 (6)
H5A	0.5380	0.7575	0.4302	0.048*
C6	0.42110 (16)	0.8213 (2)	0.3105 (3)	0.0496 (6)
H6A	0.4289	0.8929	0.2873	0.060*
N2	0.34743 (11)	0.77162 (18)	0.27174 (19)	0.0414 (5)
H2B	0.2986	0.8004	0.2202	0.050*
C8	0.36442 (13)	0.6702 (2)	0.3279 (2)	0.0365 (5)
H8A	0.3242	0.6193	0.3170	0.044*

	U11	U22	U33	U12	U13	U23
Co1	0.01555 (17)	0.0220 (2)	0.01592 (18)	−0.00026 (13)	0.00661 (14)	−0.00168 (13)
Cl1	0.0432 (3)	0.0393 (4)	0.0280 (3)	0.0089 (3)	−0.0038 (2)	−0.0019 (2)
Cl2	0.0459 (3)	0.0311 (3)	0.0362 (3)	0.0067 (2)	0.0072 (3)	−0.0097 (2)
O1	0.0224 (6)	0.0281 (8)	0.0176 (6)	−0.0059 (5)	0.0083 (5)	−0.0036 (5)
O2	0.0381 (8)	0.0619 (12)	0.0288 (7)	−0.0277 (8)	0.0205 (7)	−0.0187 (7)
O3	0.0289 (7)	0.0455 (10)	0.0293 (7)	−0.0142 (6)	0.0197 (6)	−0.0163 (6)
N1	0.0234 (8)	0.0259 (10)	0.0250 (8)	0.0028 (7)	0.0080 (7)	−0.0005 (7)
C1	0.0210 (9)	0.0259 (11)	0.0168 (8)	−0.0047 (7)	0.0061 (7)	−0.0045 (8)
C2	0.0218 (9)	0.0279 (12)	0.0198 (9)	−0.0065 (8)	0.0100 (7)	−0.0037 (8)
C3	0.0218 (9)	0.0300 (12)	0.0197 (9)	−0.0023 (8)	0.0052 (7)	0.0000 (8)
C4	0.0258 (9)	0.0213 (11)	0.0250 (9)	−0.0028 (8)	0.0108 (8)	−0.0048 (8)
C5	0.0316 (11)	0.0337 (14)	0.0441 (13)	0.0009 (10)	0.0118 (10)	0.0090 (11)
C6	0.0520 (15)	0.0357 (15)	0.0581 (16)	0.0068 (12)	0.0260 (13)	0.0156 (12)
N2	0.0379 (10)	0.0451 (13)	0.0390 (10)	0.0214 (9)	0.0179 (9)	0.0111 (9)
C8	0.0286 (10)	0.0378 (14)	0.0400 (12)	0.0074 (9)	0.0153 (10)	0.0035 (10)

Co1—O3	2.0865 (14)	N1—C5	1.365 (3)
Co1—O3i	2.0865 (14)	C1—C2	1.527 (2)
Co1—N1	2.0896 (17)	C2—C3	1.381 (3)
Co1—N1i	2.0896 (17)	C2—C4ii	1.393 (3)
Co1—O1	2.1653 (14)	C3—C4	1.389 (3)
Co1—O1i	2.1653 (14)	C4—C2ii	1.393 (3)
Cl1—C3	1.728 (2)	C5—C6	1.350 (3)
Cl2—C4	1.729 (2)	C5—H5A	0.9300
O1—C1	1.250 (2)	C6—N2	1.355 (3)
O2—C1	1.242 (2)	C6—H6A	0.9300
O3—H3A	0.8500	N2—C8	1.329 (3)
O3—H3B	0.8500	N2—H2B	0.8600
N1—C8	1.319 (3)	C8—H8A	0.9300
O3—Co1—O3i	180.0	O2—C1—C2	116.16 (16)
O3—Co1—N1	91.11 (6)	O1—C1—C2	116.56 (16)
O3i—Co1—N1	88.89 (6)	C3—C2—C4ii	118.49 (17)
O3—Co1—N1i	88.89 (6)	C3—C2—C1	120.55 (16)
O3i—Co1—N1i	91.11 (6)	C4ii—C2—C1	120.89 (18)
N1—Co1—N1i	180.0	C2—C3—C4	121.12 (17)
O3—Co1—O1	90.80 (5)	C2—C3—Cl1	118.56 (14)
O3i—Co1—O1	89.20 (5)	C4—C3—Cl1	120.32 (16)
N1—Co1—O1	88.56 (6)	C3—C4—C2ii	120.39 (18)
N1i—Co1—O1	91.44 (6)	C3—C4—Cl2	120.67 (15)
O3—Co1—O1i	89.20 (5)	C2ii—C4—Cl2	118.94 (14)
O3i—Co1—O1i	90.80 (5)	C6—C5—N1	109.9 (2)
N1—Co1—O1i	91.44 (6)	C6—C5—H5A	125.0
N1i—Co1—O1i	88.56 (6)	N1—C5—H5A	125.0
O1—Co1—O1i	180.0	C5—C6—N2	106.1 (2)
C1—O1—Co1	129.54 (11)	C5—C6—H6A	126.9
Co1—O3—H3A	132.4	N2—C6—H6A	126.9
Co1—O3—H3B	115.5	C8—N2—C6	107.42 (19)
H3A—O3—H3B	106.4	C8—N2—H2B	126.3
C8—N1—C5	104.86 (19)	C6—N2—H2B	126.3
C8—N1—Co1	124.72 (16)	N1—C8—N2	111.7 (2)
C5—N1—Co1	130.35 (14)	N1—C8—H8A	124.2
O2—C1—O1	127.27 (16)	N2—C8—H8A	124.2
O3—Co1—O1—C1	165.06 (16)	O1—C1—C2—C4ii	−94.6 (2)
O3i—Co1—O1—C1	−14.94 (16)	C4ii—C2—C3—C4	0.1 (3)
N1—Co1—O1—C1	−103.85 (17)	C1—C2—C3—C4	177.30 (18)
N1i—Co1—O1—C1	76.15 (17)	C4ii—C2—C3—Cl1	−179.71 (14)
O3—Co1—N1—C8	136.25 (17)	C1—C2—C3—Cl1	−2.5 (3)
O3i—Co1—N1—C8	−43.75 (17)	C2—C3—C4—C2ii	−0.1 (3)
O1—Co1—N1—C8	45.49 (17)	Cl1—C3—C4—C2ii	179.71 (15)
O1i—Co1—N1—C8	−134.51 (17)	C2—C3—C4—Cl2	−179.99 (15)
O3—Co1—N1—C5	−40.3 (2)	Cl1—C3—C4—Cl2	−0.1 (3)
O3i—Co1—N1—C5	139.7 (2)	C8—N1—C5—C6	0.2 (3)
O1—Co1—N1—C5	−131.0 (2)	Co1—N1—C5—C6	177.28 (17)
O1i—Co1—N1—C5	49.0 (2)	N1—C5—C6—N2	−0.4 (3)
Co1—O1—C1—O2	3.9 (3)	C5—C6—N2—C8	0.4 (3)
Co1—O1—C1—C2	−174.82 (12)	C5—N1—C8—N2	0.0 (3)
O2—C1—C2—C3	−90.6 (2)	Co1—N1—C8—N2	−177.26 (14)
O1—C1—C2—C3	88.3 (2)	C6—N2—C8—N1	−0.2 (3)
O2—C1—C2—C4ii	86.5 (2)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H3A···O1iii	0.85	1.94	2.7681 (19)	166
O3—H3B···O2i	0.85	2.01	2.696 (2)	137
N2—H2B···O2iv	0.86	1.96	2.803 (2)	167

Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O3—H3A⋯O1i	0.85	1.94	2.7681 (19)	166
O3—H3B⋯O2ii	0.85	2.01	2.696 (2)	137
N2—H2B⋯O2iii	0.86	1.96	2.803 (2)	167

Symmetry codes: (i) ; (ii) ; (iii) .