Hexa­aqua­cobalt(II) benzene-1,4-dioxy­di­acetate

The cation and anion of the title compound, [Co(H₂O)₆](C₁₀H₈O₆), lie on different inversion sites. The Co^II atom shows octahedral coordination. The cations and anions are linked by hydrogen bonds into a three-dimensional network structure.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.004 Å
• R factor = 0.044
• wR factor = 0.127
• Data-to-parameter ratio = 13.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.28
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C1     -   C2      ..       5.49 su
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.81
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          6

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

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

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Computing details

Data collection: RAPID-AUTO (Rigaku Corporation, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Hexaaquacobalt(II) benzene-1,4-dioxydiacetate

Crystal data

[Co(H2O)6](C10H8O6)	Z = 1
Mr = 391.19	F(000) = 203
Triclinic, P1	Dx = 1.709 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.568 (2) Å	Cell parameters from 1613 reflections
b = 6.366 (2) Å	θ = 3.6–27.4°
c = 11.620 (3) Å	µ = 1.19 mm^−1
α = 102.21 (2)°	T = 293 K
β = 95.59 (2)°	Prism, pink
γ = 106.68 (1)°	0.36 × 0.28 × 0.18 mm
V = 380.1 (2) Å^3

Data collection

Rigaku R-AXIS RAPID diffractometer	1722 independent reflections
Radiation source: fine-focus sealed tube	1625 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.018
Detector resolution: 10 pixels mm^-1	θmax = 27.5°, θmin = 3.5°
ω scan	h = −7→7
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −7→8
Tmin = 0.674, Tmax = 0.814	l = −14→15
3456 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)] = 0.044	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.127	H atoms treated by a mixture of independent and constrained refinement
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0883P)^2 + 0.2735P] where P = (Fo^2 + 2Fc^2)/3
1722 reflections	(Δ/σ)max = 0.001
124 parameters	Δρmax = 1.28 e Å^−3
9 restraints	Δρmin = −0.39 e Å^−3

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Co1	0.5000	0.5000	0.5000	0.0233 (2)
O1	1.2112 (5)	0.5636 (4)	0.2056 (2)	0.0409 (5)
O2	1.1317 (4)	0.8450 (4)	0.3297 (2)	0.0336 (4)
O3	0.8301 (4)	0.9053 (4)	0.1617 (2)	0.0353 (5)
O1w	0.6341 (4)	0.6335 (5)	0.3626 (2)	0.0440 (6)
O2w	0.6833 (4)	0.2544 (4)	0.4682 (2)	0.0360 (5)
O3w	0.1644 (4)	0.2909 (3)	0.3742 (2)	0.0327 (4)
C1	1.1092 (5)	0.7150 (4)	0.2278 (2)	0.0259 (5)
C2	0.9384 (5)	0.7329 (4)	0.1219 (2)	0.0271 (5)
C3	0.6664 (5)	0.9457 (4)	0.0778 (2)	0.0255 (5)
C4	0.6025 (5)	0.8292 (5)	−0.0428 (2)	0.0292 (5)
C5	0.4353 (5)	0.8847 (5)	−0.1199 (2)	0.0293 (5)
H4	0.6709	0.7152	−0.0717	0.035*
H5	0.3922	0.8069	−0.2001	0.035*
H2A	0.8049	0.5895	0.0883	0.033*
H2B	1.0372	0.7688	0.0603	0.033*
H1w1	0.776 (4)	0.728 (6)	0.361 (3)	0.053*
H1w2	0.523 (5)	0.630 (7)	0.307 (3)	0.053*
H2w1	0.817 (4)	0.282 (7)	0.437 (3)	0.043*
H2w2	0.712 (6)	0.211 (6)	0.531 (2)	0.043*
H3w1	0.153 (7)	0.152 (2)	0.354 (3)	0.039*
H3w2	0.165 (7)	0.345 (5)	0.314 (2)	0.039*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.0229 (3)	0.0267 (3)	0.0230 (3)	0.0111 (2)	0.0011 (2)	0.0084 (2)
O1	0.053 (1)	0.046 (1)	0.034 (1)	0.035 (1)	−0.001 (1)	0.0081 (9)
O2	0.041 (1)	0.041 (1)	0.0251 (9)	0.0236 (9)	−0.0005 (8)	0.0087 (8)
O3	0.046 (1)	0.042 (1)	0.0247 (9)	0.030 (1)	−0.0065 (8)	0.0039 (8)
O1w	0.029 (1)	0.070 (2)	0.041 (1)	0.013 (1)	0.0050 (9)	0.035 (1)
O2w	0.044 (1)	0.042 (1)	0.032 (1)	0.027 (1)	0.0054 (9)	0.0117 (9)
O3w	0.037 (1)	0.029 (1)	0.031 (1)	0.0105 (8)	−0.0008 (8)	0.0070 (8)
C1	0.024 (1)	0.028 (1)	0.029 (1)	0.0110 (9)	0.001 (1)	0.012 (1)
C2	0.032 (1)	0.028 (1)	0.025 (1)	0.015 (1)	−0.009 (1)	0.007 (1)
C3	0.026 (1)	0.028 (1)	0.026 (1)	0.013 (1)	−0.0016 (9)	0.0094 (9)
C4	0.035 (1)	0.030 (1)	0.027 (1)	0.020 (1)	−0.000 (1)	0.004 (1)
C5	0.036 (1)	0.032 (1)	0.021 (1)	0.017 (1)	−0.003 (1)	0.0019 (9)

Geometric parameters (Å, º)

Co1—O1w	2.067 (2)	O2w—H2w2	0.85 (3)
Co1—O2w	2.090 (2)	O3w—H3w1	0.84 (3)
Co1—O3w	2.149 (2)	O3w—H3w2	0.84 (3)
Co1—O1w^i	2.067 (2)	C1—C2	1.525 (3)
Co1—O2w^i	2.090 (2)	C2—H2a	0.9700
Co1—O3w^i	2.149 (2)	C2—H2b	0.9700
O1—C1	1.247 (3)	C3—C4	1.397 (4)
O2—C1	1.265 (3)	C3—C5^ii	1.381 (4)
O3—C2	1.415 (3)	C4—C5	1.398 (4)
O3—C3	1.384 (3)	C4—H4	0.9300
O1w—H1w1	0.85 (3)	C5—C3^ii	1.381 (4)
O1w—H1w2	0.84 (3)	C5—H5	0.9300
O2w—H2w1	0.85 (3)
O1w—Co1—O1w^i	180	O3—C2—H2B	109.9
O1w—Co1—O2w	92.2 (1)	O1w^i—Co1—O2w^i	92.2 (1)
O1w—Co1—O2w^i	87.8 (1)	O1w—Co1—O2w^i	87.8 (1)
O1w—Co1—O3w	87.7 (1)	O1w^i—Co1—O3w^i	87.69 (9)
O1w—Co1—O3w^i	92.3 (1)	O1w—Co1—O3w^i	92.31 (9)
O2w—Co1—O2w^i	180	O2w^i—Co1—O3w^i	93.12 (9)
O2w—Co1—O3w	93.1 (1)	O2w—Co1—O3w^i	86.88 (9)
O2w—Co1—O3w^i	86.9 (1)	C1—C2—H2A	109.9
O3w—Co1—O3w^i	180	C1—C2—H2B	109.9
O3—C2—C1	108.8 (2)	C3—C4—C5	119.7 (2)
C3—O3—C2	117.3 (2)	C3—C4—H4	120.1
Co1—O1w—H1w1	130 (2)	C3^ii—C5—C4	120.4 (2)
Co1—O1w—H1w2	116 (3)	C3^ii—C5—H5	119.8
Co1—O2w—H2w1	119 (3)	C4—C5—H5	119.8
Co1—O2w—H2w2	111 (2)	C5^ii—C3—O3	115.6 (2)
Co1—O3w—H3w1	114 (3)	C5^ii—C3—C4	119.8 (2)
Co1—O3w—H3w2	107 (3)	C5—C4—H4	120.1
O1—C1—O2	125.1 (2)	H2a—C2—H2b	108.3
O1—C1—C2	115.4 (2)	H1w1—O1w—H1w2	110 (2)
O2—C1—C2	119.5 (2)	H2w1—O2w—H2w2	109 (2)
O3—C3—C4	124.6 (2)	H3w1—O3w—H3w2	110 (2)
O3—C2—H2A	109.9
O1—C1—C2—O3	177.9 (2)	C2—O3—C3—C5^ii	−180.0 (2)
O2—C1—C2—O3	0.1 (3)	C3—O3—C2—C1	−179.5 (2)
O3—C3—C4—C5	−179.8 (3)	C3—C4—C5—C3^ii	0.2 (5)
C2—O3—C3—C4	−0.4 (4)	C5^ii—C3—C4—C5	−0.2 (5)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1w—H1w1···O2	0.85 (3)	2.00 (3)	2.814 (3)	159 (4)
O1w—H1w2···O1^iii	0.84 (3)	1.88 (3)	2.700 (3)	163 (3)
O2w—H2w1···O3w^iv	0.85 (3)	2.12 (3)	2.957 (3)	168 (3)
O2w—H2w2···O2^v	0.85 (3)	1.91 (3)	2.740 (3)	165 (3)
O3w—H3w1···O2^vi	0.84 (3)	1.88 (3)	2.724 (3)	172 (3)
O3w—H3w2···O1^iii	0.84 (3)	2.05 (3)	2.863 (3)	163 (3)

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