catena-Poly[[di­aquabis­(1H-benz­imidazole-κN³)cobalt(II)]-μ-succinato-κO]

The crystal structure of the title compound [Co(C₄H₄O₄) (C₇H₆N₂)₂(H₂O)₂]_n, consists of a polymeric Co^II complex bridged by a succinate dianion. Neighboring polymeric chains linked via hydrogen bonds. The overlapped arrangement and short separation of 3.365 (3) Å between parallel benz­imidazole rings suggest the existence of π–π stacking. The centrosymmetric complex has an octahedral coordination geometry.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.027
• wR factor = 0.067
• Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: PROCESS-AUTO (Rigaku Corporation, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002); program(s) used to solve structure: SIR92 (Altomare et al., 1993); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX (Farrugia, 1999).

(I)

Crystal data

C18H20CoN4O6	Z = 1
Mr = 447.31	F(000) = 231
Triclinic, P1	Dx = 1.628 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71069 Å
a = 7.0717 (9) Å	Cell parameters from 2067 reflections
b = 8.6326 (11) Å	θ = 2.5–25.0°
c = 8.8223 (12) Å	µ = 0.99 mm^−1
α = 100.699 (7)°	T = 295 K
β = 112.489 (9)°	Plate, pink
γ = 104.780 (6)°	0.28 × 0.18 × 0.06 mm
V = 456.33 (11) Å^3

Data collection

Rigaku RAXIS-RAPID diffractometer	2074 independent reflections
Radiation source: fine-focus sealed tube	1951 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.015
Detector resolution: 10.00 pixels mm^-1	θmax = 27.5°, θmin = 2.5°
ω scans	h = −9→9
Absorption correction: multi-scan ABSCOR (Higashi, 1995)	k = −11→11
Tmin = 0.756, Tmax = 0.940	l = −11→11
4322 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.067	H-atom parameters constrained
S = 1.09	w = 1/[σ^2(Fo^2) + (0.033P)^2 + 0.2062P] where P = (Fo^2 + 2Fc^2)/3
2074 reflections	(Δ/σ)max = 0.001
133 parameters	Δρmax = 0.28 e Å^−3
0 restraints	Δρmin = −0.24 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Co	0.5000	0.5000	0.5000	0.01885 (9)
O1	0.25441 (18)	0.26566 (13)	0.42313 (14)	0.0248 (2)
O2	0.09420 (19)	0.32133 (14)	0.59118 (15)	0.0285 (2)
O3	0.69480 (19)	0.37887 (14)	0.42624 (15)	0.0286 (2)
N1	0.2331 (2)	0.43888 (18)	−0.04259 (18)	0.0298 (3)
H1	0.1854	0.3764	−0.1471	0.036*
N3	0.3682 (2)	0.51426 (16)	0.24386 (16)	0.0246 (3)
C2	0.3049 (3)	0.3929 (2)	0.1009 (2)	0.0288 (3)
H2	0.3093	0.2858	0.0989	0.035*
C4	0.3723 (3)	0.8140 (2)	0.2843 (2)	0.0291 (3)
H4	0.4283	0.8466	0.4041	0.035*
C5	0.3224 (3)	0.9251 (2)	0.1942 (2)	0.0374 (4)
H5	0.3470	1.0345	0.2546	0.045*
C6	0.2355 (4)	0.8755 (3)	0.0135 (3)	0.0439 (5)
H6	0.2027	0.9528	−0.0433	0.053*
C7	0.1973 (3)	0.7155 (3)	−0.0821 (2)	0.0385 (4)
H7	0.1389	0.6828	−0.2020	0.046*
C8	0.2501 (3)	0.6049 (2)	0.0093 (2)	0.0261 (3)
C9	0.3358 (2)	0.65176 (19)	0.18982 (19)	0.0225 (3)
C11	0.1238 (2)	0.22120 (18)	0.48490 (19)	0.0219 (3)
C12	−0.0113 (3)	0.0345 (2)	0.4250 (2)	0.0304 (4)
H12A	0.0349	−0.0277	0.3512	0.036*
H12B	−0.1644	0.0169	0.3567	0.036*
H31	0.8067	0.3548	0.4950	0.050*
H32	0.7643	0.4654	0.4072	0.050*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co	0.02170 (15)	0.01563 (14)	0.02000 (15)	0.00553 (10)	0.01049 (11)	0.00669 (10)
O1	0.0279 (6)	0.0193 (5)	0.0263 (6)	0.0039 (4)	0.0144 (4)	0.0068 (4)
O2	0.0346 (6)	0.0238 (6)	0.0320 (6)	0.0089 (5)	0.0204 (5)	0.0098 (5)
O3	0.0316 (6)	0.0263 (6)	0.0358 (6)	0.0133 (5)	0.0198 (5)	0.0133 (5)
N1	0.0359 (7)	0.0300 (7)	0.0203 (6)	0.0126 (6)	0.0110 (6)	0.0042 (5)
N3	0.0282 (7)	0.0209 (6)	0.0224 (6)	0.0072 (5)	0.0099 (5)	0.0076 (5)
C2	0.0325 (8)	0.0243 (8)	0.0269 (8)	0.0099 (6)	0.0115 (7)	0.0068 (6)
C4	0.0357 (9)	0.0265 (8)	0.0239 (8)	0.0110 (7)	0.0126 (7)	0.0075 (6)
C5	0.0509 (11)	0.0271 (8)	0.0378 (10)	0.0178 (8)	0.0204 (8)	0.0123 (7)
C6	0.0671 (13)	0.0419 (11)	0.0396 (10)	0.0322 (10)	0.0268 (10)	0.0261 (9)
C7	0.0540 (11)	0.0477 (11)	0.0254 (8)	0.0286 (9)	0.0195 (8)	0.0191 (8)
C8	0.0286 (8)	0.0302 (8)	0.0225 (7)	0.0126 (6)	0.0129 (6)	0.0088 (6)
C9	0.0224 (7)	0.0240 (7)	0.0218 (7)	0.0080 (6)	0.0101 (6)	0.0091 (6)
C11	0.0241 (7)	0.0198 (7)	0.0196 (7)	0.0063 (6)	0.0076 (6)	0.0088 (6)
C12	0.0378 (9)	0.0208 (7)	0.0262 (8)	0.0008 (6)	0.0144 (7)	0.0075 (6)

Geometric parameters (Å, º)

Co—O1	2.0894 (11)	C4—C9	1.393 (2)
Co—N3	2.1309 (13)	C4—H4	0.93
Co—O3	2.1407 (11)	C5—C6	1.402 (3)
O1—C11	1.2568 (18)	C5—H5	0.93
O2—C11	1.2695 (19)	C6—C7	1.377 (3)
O3—H31	0.895	C6—H6	0.93
O3—H32	0.866	C7—C8	1.392 (2)
N1—C2	1.347 (2)	C7—H7	0.93
N1—C8	1.380 (2)	C8—C9	1.402 (2)
N1—H1	0.86	C11—C12	1.517 (2)
N3—C2	1.315 (2)	C12—C12^i	1.521 (3)
N3—C9	1.3979 (19)	C12—H12A	0.97
C2—H2	0.93	C12—H12B	0.97
C4—C5	1.385 (2)
O1—Co—N3	91.30 (5)	C7—C6—C5	121.83 (17)
O1—Co—O3	90.50 (4)	C7—C6—H6	119.1
N3—Co—O3	86.21 (5)	C5—C6—H6	119.1
C11—O1—Co	128.74 (10)	C6—C7—C8	116.81 (16)
Co—O3—H31	127.52	C6—C7—H7	121.6
Co—O3—H32	94.40	C8—C7—H7	121.6
H31—O3—H32	100.91	N1—C8—C7	132.49 (16)
C2—N1—C8	107.30 (13)	N1—C8—C9	105.28 (14)
C2—N1—H1	126.3	C7—C8—C9	122.23 (16)
C8—N1—H1	126.3	C4—C9—N3	130.70 (14)
C2—N3—C9	104.90 (13)	C4—C9—C8	120.13 (14)
C2—N3—Co	126.25 (11)	N3—C9—C8	109.16 (13)
C9—N3—Co	128.82 (10)	O1—C11—O2	124.77 (13)
N3—C2—N1	113.35 (15)	O1—C11—C12	117.41 (13)
N3—C2—H2	123.3	O2—C11—C12	117.81 (13)
N1—C2—H2	123.3	C11—C12—C12^i	112.50 (17)
C5—C4—C9	117.86 (15)	C11—C12—H12A	109.1
C5—C4—H4	121.1	C12^i—C12—H12A	109.1
C9—C4—H4	121.1	C11—C12—H12B	109.1
C4—C5—C6	121.13 (17)	C12^i—C12—H12B	109.1
C4—C5—H5	119.4	H12A—C12—H12B	107.8
C6—C5—H5	119.4

Symmetry code: (i) −x, −y, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O3—H32···O2^ii	0.87	1.85	2.7020 (18)	167
N1—H1···O2^iii	0.86	2.07	2.8775 (19)	157
O3—H31···O2^iv	0.89	2.00	2.860 (2)	160

Symmetry codes: (ii) −x+1, −y+1, −z+1; (iii) x, y, z−1; (iv) x+1, y, z.