Poly­[[bis(1H-benz­imidazole-κN³)­manganese(II)]-μ-aqua-μ-succinato-κ²O:O′]

In the title polymeric compound, [Mn(C₄H₄O₄)(C₇H₆N₂)₂(H₂O)]_n, the Mn^II atom is located on an inversion center and is coordinated by succinate dianions and benz­imidazole and water mol­ecules with an elongated octahedral coordination geometry. The long Mn—O(water) bond distance of 2.4982 (3) Å shows the rather weak nature of this bond. The succinate dianion and water mol­ecule are located on an inversion center and a twofold axis, respectively; they bridge the Mn^II atoms to form a polymeric structure.

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean [sigma](C-C) = 0.002 Å
• R factor = 0.027
• wR factor = 0.075
• Data-to-parameter ratio = 15.3

checkCIF/PLATON results

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Computing details

Data collection: PROCESS-AUTO (Rigaku, 1998); cell refinement: PROCESS-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 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) and XP (Siemens, 1994); software used to prepare material for publication: WinGX (Farrugia, 1999).

Poly[[bis(1H-benzimidazole-κN³)manganese(II)]-µ-aqua-µ-succinato-κ²O:O']

Crystal data

[Mn(C4H4O4)(C7H6N2)2(H2O)]	F(000) = 876
Mr = 425.30	Dx = 1.611 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 5996 reflections
a = 13.0071 (5) Å	θ = 2.1–27.2°
b = 13.9756 (6) Å	µ = 0.79 mm^−1
c = 9.7024 (4) Å	T = 295 K
β = 96.042 (2)°	Chunk, colorless
V = 1753.92 (12) Å^3	0.41 × 0.35 × 0.20 mm
Z = 4

Data collection

Rigaku R-AXIS RAPID diffractometer	1994 independent reflections
Radiation source: fine-focus sealed tube	1859 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.017
Detector resolution: 10.00 pixels mm^-1	θmax = 27.4°, θmin = 2.2°
ω scans	h = −16→16
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −18→18
Tmin = 0.745, Tmax = 0.850	l = −11→12
7988 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) = 0.075	H-atom parameters constrained
S = 1.11	w = 1/[σ^2(Fo^2) + (0.0431P)^2 + 1.0253P] where P = (Fo^2 + 2Fc^2)/3
1994 reflections	(Δ/σ)max < 0.001
130 parameters	Δρmax = 0.25 e Å^−3
0 restraints	Δρmin = −0.30 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
Mn	0.5000	0.0000	0.5000	0.02458 (11)
O1	0.41826 (7)	0.12726 (7)	0.53685 (10)	0.0286 (2)
O2	0.36385 (9)	0.17333 (8)	0.32156 (10)	0.0382 (3)
O3	0.5000	0.04277 (9)	0.2500	0.0265 (3)
H3A	0.4462	0.0828	0.2550	0.064 (6)*
N1	0.64568 (8)	0.08325 (8)	0.54713 (11)	0.0267 (2)
N2	0.75457 (9)	0.18694 (9)	0.65951 (12)	0.0316 (3)
H2	0.7772	0.2302	0.7180	0.038*
C1	0.65854 (11)	0.14976 (10)	0.64397 (14)	0.0298 (3)
H1	0.6064	0.1691	0.6964	0.036*
C2	0.80973 (10)	0.14256 (10)	0.56403 (14)	0.0284 (3)
C3	0.91058 (12)	0.15435 (12)	0.53274 (18)	0.0403 (3)
H3	0.9559	0.1967	0.5818	0.048*
C4	0.94009 (12)	0.10015 (14)	0.4253 (2)	0.0483 (4)
H4	1.0069	0.1064	0.4006	0.058*
C5	0.87192 (13)	0.03563 (14)	0.3520 (2)	0.0462 (4)
H5	0.8945	0.0004	0.2797	0.055*
C6	0.77226 (12)	0.02352 (11)	0.38494 (16)	0.0350 (3)
H6	0.7274	−0.0195	0.3364	0.042*
C7	0.74104 (10)	0.07780 (9)	0.49333 (14)	0.0259 (3)
C8	0.36867 (9)	0.18180 (9)	0.45055 (13)	0.0234 (3)
C9	0.30768 (9)	0.26289 (9)	0.50757 (14)	0.0247 (3)
H9A	0.3182	0.3214	0.4572	0.030*
H9B	0.3316	0.2733	0.6045	0.030*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn	0.01645 (15)	0.01836 (15)	0.03812 (18)	0.00203 (9)	−0.00091 (11)	−0.00184 (10)
O1	0.0278 (5)	0.0248 (5)	0.0330 (5)	0.0094 (4)	0.0021 (4)	0.0032 (4)
O2	0.0427 (6)	0.0423 (6)	0.0299 (5)	0.0207 (5)	0.0047 (4)	0.0015 (4)
O3	0.0216 (6)	0.0236 (6)	0.0344 (7)	0.000	0.0032 (5)	0.000
N1	0.0230 (5)	0.0267 (5)	0.0300 (5)	−0.0029 (4)	0.0010 (4)	−0.0015 (4)
N2	0.0342 (6)	0.0313 (6)	0.0285 (6)	−0.0094 (5)	0.0000 (5)	−0.0047 (5)
C1	0.0304 (7)	0.0304 (7)	0.0285 (6)	−0.0044 (5)	0.0028 (5)	−0.0020 (5)
C2	0.0275 (6)	0.0276 (6)	0.0290 (6)	−0.0060 (5)	−0.0022 (5)	0.0030 (5)
C3	0.0277 (7)	0.0427 (8)	0.0496 (9)	−0.0126 (6)	0.0002 (6)	0.0016 (7)
C4	0.0279 (7)	0.0544 (10)	0.0643 (11)	−0.0068 (7)	0.0134 (7)	−0.0026 (9)
C5	0.0375 (8)	0.0496 (10)	0.0538 (9)	−0.0006 (7)	0.0149 (7)	−0.0105 (8)
C6	0.0306 (7)	0.0338 (7)	0.0403 (8)	−0.0027 (6)	0.0028 (6)	−0.0076 (6)
C7	0.0225 (6)	0.0248 (6)	0.0297 (6)	−0.0026 (5)	−0.0008 (5)	0.0025 (5)
C8	0.0171 (5)	0.0213 (6)	0.0322 (6)	0.0028 (4)	0.0044 (5)	0.0020 (5)
C9	0.0217 (6)	0.0209 (6)	0.0316 (6)	0.0050 (4)	0.0034 (5)	−0.0001 (5)

Geometric parameters (Å, º)

Mn—O1	2.1217 (9)	C1—H1	0.9300
Mn—O1^i	2.1217 (9)	C2—C3	1.3870 (19)
Mn—N1^i	2.2295 (11)	C2—C7	1.3996 (18)
Mn—N1	2.2295 (11)	C3—C4	1.375 (3)
Mn—O3^i	2.4982 (3)	C3—H3	0.9300
Mn—O3	2.4982 (3)	C4—C5	1.405 (3)
O1—C8	1.2587 (15)	C4—H4	0.9300
O2—C8	1.2521 (16)	C5—C6	1.378 (2)
O3—Mn^ii	2.4982 (3)	C5—H5	0.9300
O3—H3A	0.9012	C6—C7	1.391 (2)
N1—C1	1.3197 (18)	C6—H6	0.9300
N1—C7	1.3976 (17)	C8—C9	1.5206 (16)
N2—C1	1.3465 (18)	C9—C9^iii	1.535 (2)
N2—C2	1.3775 (18)	C9—H9A	0.9700
N2—H2	0.8600	C9—H9B	0.9700
O1—Mn—O1^i	180.00 (5)	N2—C2—C3	131.70 (13)
O1—Mn—N1^i	92.40 (4)	N2—C2—C7	105.66 (11)
O1^i—Mn—N1^i	87.60 (4)	C3—C2—C7	122.62 (14)
O1—Mn—N1	87.60 (4)	C4—C3—C2	116.51 (14)
O1^i—Mn—N1	92.40 (4)	C4—C3—H3	121.7
N1^i—Mn—N1	180.00 (6)	C2—C3—H3	121.7
O1—Mn—O3^i	89.18 (4)	C3—C4—C5	121.72 (15)
O1^i—Mn—O3^i	90.82 (4)	C3—C4—H4	119.1
N1^i—Mn—O3^i	89.28 (3)	C5—C4—H4	119.1
N1—Mn—O3^i	90.72 (3)	C6—C5—C4	121.37 (16)
O1—Mn—O3	90.82 (4)	C6—C5—H5	119.3
O1^i—Mn—O3	89.18 (4)	C4—C5—H5	119.3
N1^i—Mn—O3	90.72 (3)	C5—C6—C7	117.70 (14)
N1—Mn—O3	89.28 (3)	C5—C6—H6	121.1
O3^i—Mn—O3	180.0	C7—C6—H6	121.1
C8—O1—Mn	128.78 (8)	C6—C7—N1	130.78 (13)
Mn^ii—O3—Mn	152.31 (6)	C6—C7—C2	120.06 (13)
Mn^ii—O3—H3A	106.3	N1—C7—C2	109.12 (12)
Mn—O3—H3A	91.0	O2—C8—O1	125.17 (11)
C1—N1—C7	104.67 (11)	O2—C8—C9	117.44 (11)
C1—N1—Mn	123.70 (9)	O1—C8—C9	117.37 (11)
C7—N1—Mn	131.57 (9)	C8—C9—C9^iii	109.41 (13)
C1—N2—C2	107.08 (11)	C8—C9—H9A	109.8
C1—N2—H2	126.5	C9^iii—C9—H9A	109.8
C2—N2—H2	126.5	C8—C9—H9B	109.8
N1—C1—N2	113.46 (12)	C9^iii—C9—H9B	109.8
N1—C1—H1	123.3	H9A—C9—H9B	108.2
N2—C1—H1	123.3
N1^i—Mn—O1—C8	−74.24 (11)	C1—N2—C2—C7	−0.27 (15)
N1—Mn—O1—C8	105.76 (11)	N2—C2—C3—C4	−177.25 (16)
O3^i—Mn—O1—C8	−163.49 (10)	C7—C2—C3—C4	1.4 (2)
O3—Mn—O1—C8	16.51 (10)	C2—C3—C4—C5	−0.5 (3)
O1—Mn—O3—Mn^ii	−150.11 (3)	C3—C4—C5—C6	−0.3 (3)
O1^i—Mn—O3—Mn^ii	29.90 (3)	C4—C5—C6—C7	0.3 (3)
N1^i—Mn—O3—Mn^ii	−57.70 (3)	C5—C6—C7—N1	177.89 (15)
N1—Mn—O3—Mn^ii	122.30 (3)	C5—C6—C7—C2	0.5 (2)
O1—Mn—N1—C1	37.56 (11)	C1—N1—C7—C6	−176.74 (15)
O1^i—Mn—N1—C1	−142.44 (11)	Mn—N1—C7—C6	6.0 (2)
O3^i—Mn—N1—C1	−51.59 (11)	C1—N1—C7—C2	0.85 (15)
O3—Mn—N1—C1	128.41 (11)	Mn—N1—C7—C2	−176.45 (9)
O1—Mn—N1—C7	−145.58 (12)	N2—C2—C7—C6	177.53 (13)
O1^i—Mn—N1—C7	34.42 (12)	C3—C2—C7—C6	−1.4 (2)
O3^i—Mn—N1—C7	125.26 (12)	N2—C2—C7—N1	−0.36 (15)
O3—Mn—N1—C7	−54.74 (12)	C3—C2—C7—N1	−179.28 (13)
C7—N1—C1—N2	−1.07 (16)	Mn—O1—C8—O2	−4.77 (19)
Mn—N1—C1—N2	176.50 (9)	Mn—O1—C8—C9	173.63 (8)
C2—N2—C1—N1	0.87 (17)	O2—C8—C9—C9^iii	75.00 (17)
C1—N2—C2—C3	178.51 (16)	O1—C8—C9—C9^iii	−103.53 (15)

Symmetry codes: (i) −x+1, −y, −z+1; (ii) −x+1, y, −z+1/2; (iii) −x+1/2, −y+1/2, −z+1.

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2···O2^iv	0.86	1.96	2.7992 (16)	163
O3—H3A···O2	0.90	1.82	2.6845 (14)	160

Symmetry code: (iv) x+1/2, −y+1/2, z+1/2.