Tetra­aqua­bis­(2-methyl-1H-benzimidazolium-1,3-diacetato-κO)cobalt(II) tetra­hydrate

Feng, X.-L.; Zhang, Y.-P.

doi:10.1107/S1600536811029059

metal-organic compounds

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ISSN: 2056-9890

Volume 67| Part 9| September 2011| Page m1170

doi:10.1107/S1600536811029059

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Tetraaquabis(2-methyl-1H-benzimidazolium-1,3-diacetato-κO)cobalt(II) tetrahydrate

Xiu-Ling Feng ^a ^* and Yu-Ping Zhang ^b

^aCollege of Chemistry and Chemical Engineering, Huaihua University, Huaihua 418008, People's Republic of China, and ^bWuling Electric Power Group Corporation, Changsha 410000, People's Republic of China
^*Correspondence e-mail: xiulingfeng2001@sina.com

(Received 9 July 2011; accepted 19 July 2011; online 2 August 2011)

In the title compound, [Co(C₁₂H₁₁N₂O₄)₂(H₂O)₄]·4H₂O, the Co^II atom lies on an inversion center and is octahedrally coordinated by six O atoms from four water molecules and two monodentate zwitterionic 2-methylbenzimidazolium-1,3-diacetate ligands. An intramolecular O—H⋯O hydrogen bond occurs. In the crystal, intermolecular O—H⋯O hydrogen bonds link the molecules into a three-dimensional network. π–π interactions between the imidazole and benzene rings [centroid–centroid distance = 3.9031 (17) Å] consolidate the crystal packing.

Related literature

For general background to coordination polymers, see: Kitagawa et al. (2004 ); Robson (2000 ). For a related structure, see: Lian et al. (2009 ).

Experimental

Crystal data

[Co(C₁₂H₁₁N₂O₄)₂(H₂O)₄]·4H₂O
M_r = 697.51
Monoclinic, P 2₁ /n
a = 7.2930 (7) Å
b = 21.240 (2) Å
c = 9.8123 (11) Å
β = 104.907 (1)°
V = 1468.8 (3) Å³
Z = 2
Mo Kα radiation
μ = 0.67 mm⁻¹
T = 298 K
0.30 × 0.21 × 0.14 mm

Data collection

Bruker APEX CCD diffractometer
Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ) T_min = 0.825, T_max = 0.912
7434 measured reflections
2594 independent reflections
1922 reflections with I > 2σ(I)
R_int = 0.038

Refinement

R[F² > 2σ(F²)] = 0.041
wR(F²) = 0.103
S = 0.96
2594 reflections
205 parameters
H-atom parameters constrained
Δρ_max = 1.03 e Å⁻³
Δρ_min = −0.29 e Å⁻³

Table 1
Hydrogen-bond geometry (Å, °)

D—H⋯A	D—H	H⋯A	D⋯A	D—H⋯A
O5—H5D⋯O4ⁱ	0.85	1.89	2.742 (3)	180
O5—H5E⋯O7ⁱⁱ	0.85	1.86	2.706 (3)	179
O6—H6C⋯O4ⁱⁱⁱ	0.85	2.05	2.847 (3)	156
O6—H6D⋯O2	0.85	1.85	2.614 (2)	149
O7—H7C⋯O1^iv	0.85	2.02	2.859 (3)	170
O7—H7D⋯O8^v	0.85	1.96	2.797 (3)	170
O8—H8F⋯O4ⁱ	0.85	1.96	2.793 (3)	168
O8—H8G⋯O3^vi	0.85	2.03	2.863 (3)	169
Symmetry codes: (i) $[-x+{\script{3\over 2}}, y-{\script{1\over 2}}, -z+{\script{3\over 2}}]$ ; (ii) -x+1, -y+1, -z+1; (iii) $[x-{\script{1\over 2}}, -y+{\script{3\over 2}}, z-{\script{1\over 2}}]$ ; (iv) -x+2, -y+1, -z+1; (v) x, y, z-1; (vi) $[x+{\script{1\over 2}}, -y+{\script{3\over 2}}, z+{\script{1\over 2}}]$ .

Data collection: SMART (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.

Supporting information

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536811029059/hy2449sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536811029059/hy2449Isup2.hkl

checkCIF report

Comment top

Coordination polymers have attracted much interest due to their potential applications in many areas such as catalysis, molecular adsorption, magnetism properties and non-linear optics (Kitagawa et al., 2004; Robson, 2000). We report herein the structure of the title compound based on a flexible ligand 1-acetoxy-2-methylbenzimidazole-3-acetate acid (Lian et al., 2009).

The asymmetric unit of the title compound (Fig. 1) contains half of the complex molecule and two uncoordinated water molecules. The Co^II atom lies on an inversion center and is octahedrally coordinated by six O atoms from four water molecules and two 2-methylbenzimidazolium-1,3-diacetate ligands. In the crystal structure, intra- and intermolecular O—H···O hydrogen bonds link the molecules into a three-dimensional network (Fig. 2). π–π interactions between the imidazole and benzene rings [centroid–centroid distance = 3.9031 (17) Å] consolidate the crystal packing.

Related literature top

For general background to coordination polymers, see: Kitagawa et al. (2004); Robson (2000). For a related structure, see: Lian et al. (2009).

Experimental top

A methanol solution (6 ml) of Co(CH₃COO)₂.4H₂O (0.6 mmol) was slowly added to an aqueous solution (8 ml) of 1-acetoxy-2-methylbenzimidazole-3-acetate acid (0.4 mmol) at room temperature. Red block crystals were obtained after two months in 30% yield based on Co.

Computing details top

Data collection: SMART (Bruker, 2007); cell refinement: SAINT (Bruker, 2007); data reduction: SAINT (Bruker, 2007); 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 (Sheldrick, 2008).

Figures top

	Fig. 1. The molecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry code: (i) 1-x, 1-y, 1-z.]
	Fig. 2. The packing diagram of the title compound. Hydrogen bonds are shown as dashed lines.

Tetraaquabis(2-methyl-1H-benzimidazolium- 1,3-diacetato-κO)cobalt(II) tetrahydrate top

Crystal data top

[Co(C₁₂H₁₁N₂O₄)₂(H₂O)₄]·4H₂O	F(000) = 730
M_r = 697.51	D_x = 1.577 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2105 reflections
a = 7.2930 (7) Å	θ = 2.9–24.1°
b = 21.240 (2) Å	µ = 0.67 mm⁻¹
c = 9.8123 (11) Å	T = 298 K
β = 104.907 (1)°	Block, red
V = 1468.8 (3) Å³	0.30 × 0.21 × 0.14 mm
Z = 2

Data collection top

Bruker APEX CCD diffractometer	2594 independent reflections
Radiation source: fine-focus sealed tube	1922 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.038
ϕ and ω scans	θ_max = 25.0°, θ_min = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	h = −8→8
T_min = 0.825, T_max = 0.912	k = −22→25
7434 measured reflections	l = −9→11

Refinement top

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)] = 0.041	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.103	H-atom parameters constrained
S = 0.96	w = 1/[σ²(F_o²) + (0.0577P)²] where P = (F_o² + 2F_c²)/3
2594 reflections	(Δ/σ)_max < 0.001
205 parameters	Δρ_max = 1.03 e Å⁻³
0 restraints	Δρ_min = −0.29 e Å⁻³

Crystal data top

[Co(C₁₂H₁₁N₂O₄)₂(H₂O)₄]·4H₂O	V = 1468.8 (3) Å³
M_r = 697.51	Z = 2
Monoclinic, P2₁/n	Mo Kα radiation
a = 7.2930 (7) Å	µ = 0.67 mm⁻¹
b = 21.240 (2) Å	T = 298 K
c = 9.8123 (11) Å	0.30 × 0.21 × 0.14 mm
β = 104.907 (1)°

Data collection top

Bruker APEX CCD diffractometer	2594 independent reflections
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	1922 reflections with I > 2σ(I)
T_min = 0.825, T_max = 0.912	R_int = 0.038
7434 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.041	0 restraints
wR(F²) = 0.103	H-atom parameters constrained
S = 0.96	Δρ_max = 1.03 e Å⁻³
2594 reflections	Δρ_min = −0.29 e Å⁻³
205 parameters

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Co1	0.5000	0.5000	0.5000	0.02777 (17)
N1	0.9890 (3)	0.69581 (10)	0.5346 (2)	0.0260 (5)
N2	0.9847 (3)	0.79831 (10)	0.5396 (2)	0.0271 (5)
O1	0.7555 (2)	0.55086 (8)	0.57519 (19)	0.0330 (5)
O2	0.6575 (2)	0.63795 (9)	0.4517 (2)	0.0360 (5)
O3	0.6708 (3)	0.87653 (10)	0.4610 (2)	0.0436 (5)
O4	0.8026 (3)	0.94740 (9)	0.6224 (2)	0.0420 (5)
O5	0.4298 (3)	0.51633 (9)	0.6890 (2)	0.0378 (5)
H5D	0.5133	0.4951	0.7474	0.045*
H5E	0.3210	0.5052	0.6967	0.045*
O6	0.3338 (2)	0.57873 (8)	0.4121 (2)	0.0362 (5)
H6C	0.2891	0.5705	0.3251	0.043*
H6D	0.4099	0.6094	0.4164	0.043*
O7	0.9160 (3)	0.52003 (10)	0.2867 (2)	0.0486 (6)
H7C	1.0178	0.4993	0.3180	0.058*
H7D	0.9076	0.5300	0.2014	0.058*
O8	0.8449 (3)	0.56024 (10)	1.0065 (2)	0.0514 (6)
H8F	0.8127	0.5261	0.9615	0.062*
H8G	0.9424	0.5748	0.9852	0.062*
C1	0.9848 (4)	0.74613 (12)	0.6159 (3)	0.0261 (6)
C2	0.9827 (4)	0.78113 (12)	0.4026 (3)	0.0270 (6)
C3	0.9845 (4)	0.71627 (12)	0.3987 (3)	0.0270 (6)
C4	0.9742 (4)	0.68298 (14)	0.2765 (3)	0.0334 (7)
H4	0.9752	0.6392	0.2748	0.040*
C5	0.9624 (4)	0.71819 (15)	0.1572 (3)	0.0391 (7)
H5A	0.9547	0.6978	0.0721	0.047*
C6	0.9615 (4)	0.78393 (15)	0.1605 (3)	0.0411 (8)
H6A	0.9532	0.8061	0.0773	0.049*
C7	0.9727 (4)	0.81696 (14)	0.2830 (3)	0.0367 (7)
H7	0.9734	0.8607	0.2853	0.044*
C8	0.9780 (4)	0.74391 (14)	0.7636 (3)	0.0373 (7)
H8A	1.0481	0.7787	0.8138	0.056*
H8B	1.0329	0.7051	0.8054	0.056*
H8C	0.8484	0.7464	0.7686	0.056*
C9	0.7804 (4)	0.60450 (12)	0.5301 (3)	0.0259 (6)
C10	0.9814 (4)	0.63010 (12)	0.5744 (3)	0.0294 (6)
H10A	1.0296	0.6261	0.6758	0.035*
H10B	1.0621	0.6054	0.5303	0.035*
C11	0.8025 (4)	0.89776 (13)	0.5524 (3)	0.0303 (6)
C12	0.9927 (4)	0.86308 (12)	0.5904 (3)	0.0319 (6)
H12A	1.0823	0.8864	0.5519	0.038*
H12B	1.0409	0.8628	0.6922	0.038*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0247 (3)	0.0239 (3)	0.0339 (3)	−0.0009 (2)	0.0062 (2)	0.0047 (2)
N1	0.0230 (11)	0.0213 (12)	0.0321 (13)	−0.0029 (9)	0.0042 (10)	0.0030 (9)
N2	0.0252 (12)	0.0210 (12)	0.0336 (13)	−0.0013 (9)	0.0049 (10)	−0.0016 (9)
O1	0.0307 (10)	0.0249 (11)	0.0408 (11)	−0.0050 (8)	0.0043 (9)	0.0085 (8)
O2	0.0251 (10)	0.0307 (11)	0.0479 (12)	−0.0007 (9)	0.0017 (9)	0.0102 (9)
O3	0.0330 (11)	0.0439 (13)	0.0475 (13)	0.0033 (10)	−0.0014 (10)	−0.0140 (10)
O4	0.0455 (12)	0.0305 (12)	0.0453 (13)	0.0092 (9)	0.0030 (10)	−0.0110 (9)
O5	0.0300 (11)	0.0438 (13)	0.0394 (12)	0.0004 (9)	0.0090 (9)	0.0057 (9)
O6	0.0323 (11)	0.0297 (11)	0.0431 (12)	−0.0013 (9)	0.0035 (9)	0.0052 (8)
O7	0.0363 (12)	0.0547 (14)	0.0568 (14)	0.0068 (10)	0.0155 (11)	0.0069 (11)
O8	0.0426 (13)	0.0466 (14)	0.0690 (16)	−0.0077 (11)	0.0219 (11)	−0.0166 (11)
C1	0.0209 (14)	0.0255 (15)	0.0300 (15)	−0.0009 (11)	0.0032 (11)	0.0014 (11)
C2	0.0225 (14)	0.0250 (15)	0.0339 (15)	0.0003 (11)	0.0079 (11)	0.0017 (11)
C3	0.0208 (14)	0.0271 (15)	0.0327 (15)	−0.0001 (11)	0.0062 (11)	0.0013 (11)
C4	0.0291 (15)	0.0314 (17)	0.0403 (17)	0.0002 (12)	0.0096 (13)	−0.0041 (13)
C5	0.0359 (17)	0.050 (2)	0.0338 (17)	0.0012 (14)	0.0128 (13)	−0.0035 (14)
C6	0.0379 (18)	0.051 (2)	0.0366 (18)	0.0008 (15)	0.0137 (14)	0.0141 (14)
C7	0.0329 (16)	0.0305 (17)	0.0480 (19)	0.0010 (13)	0.0126 (14)	0.0099 (13)
C8	0.0368 (17)	0.0397 (18)	0.0335 (17)	−0.0052 (13)	0.0058 (13)	0.0014 (13)
C9	0.0296 (15)	0.0227 (15)	0.0274 (14)	−0.0018 (12)	0.0108 (12)	−0.0013 (11)
C10	0.0267 (15)	0.0223 (15)	0.0367 (16)	−0.0007 (11)	0.0039 (12)	0.0035 (11)
C11	0.0326 (16)	0.0272 (16)	0.0309 (16)	−0.0010 (12)	0.0078 (13)	0.0033 (12)
C12	0.0281 (15)	0.0239 (15)	0.0421 (17)	−0.0015 (12)	0.0059 (12)	−0.0047 (12)

Geometric parameters (Å, º) top

Co1—O5	2.0758 (19)	O8—H8F	0.8500
Co1—O5ⁱ	2.0758 (19)	O8—H8G	0.8501
Co1—O6ⁱ	2.1146 (17)	C1—C8	1.464 (4)
Co1—O6	2.1146 (17)	C2—C3	1.378 (4)
Co1—O1	2.1157 (17)	C2—C7	1.384 (4)
Co1—O1ⁱ	2.1157 (17)	C3—C4	1.377 (4)
N1—C1	1.339 (3)	C4—C5	1.373 (4)
N1—C3	1.395 (3)	C4—H4	0.9300
N1—C10	1.454 (3)	C5—C6	1.397 (4)
N2—C1	1.338 (3)	C5—H5A	0.9300
N2—C2	1.390 (3)	C6—C7	1.376 (4)
N2—C12	1.459 (3)	C6—H6A	0.9300
O1—C9	1.252 (3)	C7—H7	0.9300
O2—C9	1.243 (3)	C8—H8A	0.9600
O3—C11	1.219 (3)	C8—H8B	0.9600
O4—C11	1.258 (3)	C8—H8C	0.9600
O5—H5D	0.8500	C9—C10	1.518 (3)
O5—H5E	0.8500	C10—H10A	0.9700
O6—H6C	0.8500	C10—H10B	0.9700
O6—H6D	0.8500	C11—C12	1.530 (4)
O7—H7C	0.8500	C12—H12A	0.9700
O7—H7D	0.8501	C12—H12B	0.9700

O5—Co1—O5ⁱ	180.0	C2—C3—N1	106.4 (2)
O5—Co1—O6ⁱ	90.84 (7)	C5—C4—C3	116.1 (3)
O5ⁱ—Co1—O6ⁱ	89.16 (8)	C5—C4—H4	122.0
O5—Co1—O6	89.16 (8)	C3—C4—H4	122.0
O5ⁱ—Co1—O6	90.84 (7)	C4—C5—C6	121.6 (3)
O6ⁱ—Co1—O6	180.0	C4—C5—H5A	119.2
O5—Co1—O1	90.03 (8)	C6—C5—H5A	119.2
O5ⁱ—Co1—O1	89.97 (8)	C7—C6—C5	122.0 (3)
O6ⁱ—Co1—O1	84.29 (7)	C7—C6—H6A	119.0
O6—Co1—O1	95.71 (7)	C5—C6—H6A	119.0
O5—Co1—O1ⁱ	89.97 (8)	C6—C7—C2	116.0 (3)
O5ⁱ—Co1—O1ⁱ	90.03 (8)	C6—C7—H7	122.0
O6ⁱ—Co1—O1ⁱ	95.71 (7)	C2—C7—H7	122.0
O6—Co1—O1ⁱ	84.29 (7)	C1—C8—H8A	109.5
O1—Co1—O1ⁱ	180.00 (8)	C1—C8—H8B	109.5
C1—N1—C3	108.8 (2)	H8A—C8—H8B	109.5
C1—N1—C10	126.7 (2)	C1—C8—H8C	109.5
C3—N1—C10	124.2 (2)	H8A—C8—H8C	109.5
C1—N2—C2	108.8 (2)	H8B—C8—H8C	109.5
C1—N2—C12	126.5 (2)	O2—C9—O1	126.3 (2)
C2—N2—C12	124.6 (2)	O2—C9—C10	117.5 (2)
C9—O1—Co1	122.42 (16)	O1—C9—C10	116.2 (2)
Co1—O5—H5D	102.5	N1—C10—C9	111.6 (2)
Co1—O5—H5E	118.9	N1—C10—H10A	109.3
H5D—O5—H5E	108.4	C9—C10—H10A	109.3
Co1—O6—H6C	106.2	N1—C10—H10B	109.3
Co1—O6—H6D	106.7	C9—C10—H10B	109.3
H6C—O6—H6D	106.5	H10A—C10—H10B	108.0
H7C—O7—H7D	108.6	O3—C11—O4	127.0 (3)
H8F—O8—H8G	108.7	O3—C11—C12	119.6 (2)
N2—C1—N1	108.9 (2)	O4—C11—C12	113.4 (2)
N2—C1—C8	125.9 (2)	N2—C12—C11	114.6 (2)
N1—C1—C8	125.2 (2)	N2—C12—H12A	108.6
C3—C2—C7	121.7 (3)	C11—C12—H12A	108.6
C3—C2—N2	106.9 (2)	N2—C12—H12B	108.6
C7—C2—N2	131.4 (3)	C11—C12—H12B	108.6
C4—C3—C2	122.6 (2)	H12A—C12—H12B	107.6
C4—C3—N1	130.9 (3)

O5—Co1—O1—C9	−107.6 (2)	C10—N1—C3—C4	−0.6 (4)
O5ⁱ—Co1—O1—C9	72.4 (2)	C1—N1—C3—C2	1.6 (3)
O6ⁱ—Co1—O1—C9	161.6 (2)	C10—N1—C3—C2	176.4 (2)
O6—Co1—O1—C9	−18.4 (2)	C2—C3—C4—C5	0.1 (4)
C2—N2—C1—N1	1.9 (3)	N1—C3—C4—C5	176.7 (3)
C12—N2—C1—N1	−175.9 (2)	C3—C4—C5—C6	0.2 (4)
C2—N2—C1—C8	−177.1 (3)	C4—C5—C6—C7	0.1 (4)
C12—N2—C1—C8	5.1 (4)	C5—C6—C7—C2	−0.7 (4)
C3—N1—C1—N2	−2.2 (3)	C3—C2—C7—C6	1.0 (4)
C10—N1—C1—N2	−176.8 (2)	N2—C2—C7—C6	−176.0 (3)
C3—N1—C1—C8	176.8 (2)	Co1—O1—C9—O2	9.4 (4)
C10—N1—C1—C8	2.2 (4)	Co1—O1—C9—C10	−169.50 (17)
C1—N2—C2—C3	−0.9 (3)	C1—N1—C10—C9	95.3 (3)
C12—N2—C2—C3	177.0 (2)	C3—N1—C10—C9	−78.6 (3)
C1—N2—C2—C7	176.4 (3)	O2—C9—C10—N1	9.7 (3)
C12—N2—C2—C7	−5.7 (4)	O1—C9—C10—N1	−171.3 (2)
C7—C2—C3—C4	−0.8 (4)	C1—N2—C12—C11	−102.4 (3)
N2—C2—C3—C4	176.8 (2)	C2—N2—C12—C11	80.1 (3)
C7—C2—C3—N1	−178.1 (2)	O3—C11—C12—N2	−15.7 (4)
N2—C2—C3—N1	−0.5 (3)	O4—C11—C12—N2	164.9 (2)
C1—N1—C3—C4	−175.4 (3)

Symmetry code: (i) −x+1, −y+1, −z+1.

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5D···O4ⁱⁱ	0.85	1.89	2.742 (3)	180
O5—H5E···O7ⁱ	0.85	1.86	2.706 (3)	179
O6—H6C···O4ⁱⁱⁱ	0.85	2.05	2.847 (3)	156
O6—H6D···O2	0.85	1.85	2.614 (2)	149
O7—H7C···O1^iv	0.85	2.02	2.859 (3)	170
O7—H7D···O8^v	0.85	1.96	2.797 (3)	170
O8—H8F···O4ⁱⁱ	0.85	1.96	2.793 (3)	168
O8—H8G···O3^vi	0.85	2.03	2.863 (3)	169

Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+3/2, y−1/2, −z+3/2; (iii) x−1/2, −y+3/2, z−1/2; (iv) −x+2, −y+1, −z+1; (v) x, y, z−1; (vi) x+1/2, −y+3/2, z+1/2.

Experimental details

Crystal data
Chemical formula	[Co(C₁₂H₁₁N₂O₄)₂(H₂O)₄]·4H₂O
M_r	697.51
Crystal system, space group	Monoclinic, P2₁/n
Temperature (K)	298
a, b, c (Å)	7.2930 (7), 21.240 (2), 9.8123 (11)
β (°)	104.907 (1)
V (Å³)	1468.8 (3)
Z	2
Radiation type	Mo Kα
µ (mm⁻¹)	0.67
Crystal size (mm)	0.30 × 0.21 × 0.14

Data collection
Diffractometer	Bruker APEX CCD diffractometer
Absorption correction	Multi-scan (SADABS; Sheldrick, 1996)
T_min, T_max	0.825, 0.912
No. of measured, independent and observed [I > 2σ(I)] reflections	7434, 2594, 1922
R_int	0.038
(sin θ/λ)_max (Å⁻¹)	0.595

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.041, 0.103, 0.96
No. of reflections	2594
No. of parameters	205
H-atom treatment	H-atom parameters constrained
Δρ_max, Δρ_min (e Å⁻³)	1.03, −0.29

Computer programs: SMART (Bruker, 2007), SAINT (Bruker, 2007), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), SHELXTL (Sheldrick, 2008).

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
O5—H5D···O4ⁱ	0.85	1.89	2.742 (3)	180
O5—H5E···O7ⁱⁱ	0.85	1.86	2.706 (3)	179
O6—H6C···O4ⁱⁱⁱ	0.85	2.05	2.847 (3)	156
O6—H6D···O2	0.85	1.85	2.614 (2)	149
O7—H7C···O1^iv	0.85	2.02	2.859 (3)	170
O7—H7D···O8^v	0.85	1.96	2.797 (3)	170
O8—H8F···O4ⁱ	0.85	1.96	2.793 (3)	168
O8—H8G···O3^vi	0.85	2.03	2.863 (3)	169

Symmetry codes: (i) −x+3/2, y−1/2, −z+3/2; (ii) −x+1, −y+1, −z+1; (iii) x−1/2, −y+3/2, z−1/2; (iv) −x+2, −y+1, −z+1; (v) x, y, z−1; (vi) x+1/2, −y+3/2, z+1/2.

References

Bruker (2007). SMART and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Google Scholar
Kitagawa, S., Kitaura, R. & Noro, S. (2004). Angew. Chem. Int. Ed. 43, 2334–2375. Web of Science CrossRef CAS Google Scholar
Lian, H.-C., Ni, Q.-L., Jiang, X.-F., Cen, Z.-M. & Lin, J.-H. (2009). Acta Cryst. E65, m1091. CSD CrossRef IUCr Journals Google Scholar
Robson, R. (2000). J. Chem. Soc. Dalton Trans. pp. 3735–3744. Web of Science CrossRef Google Scholar
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany. Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar

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Volume 67| Part 9| September 2011| Page m1170

doi:10.1107/S1600536811029059

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metal-organic compounds\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Tetra­aqua­bis­­(2-methyl-1H-benzimidazolium-1,3-di­acetato-κO)cobalt(II) tetra­hydrate

Related literature

Experimental

Crystal data

Data collection

Refinement

Supporting information

References

metal-organic compounds

Tetraaquabis(2-methyl-1H-benzimidazolium-1,3-diacetato-κO)cobalt(II) tetrahydrate