Hexa­aqua­manganese(II) benzene-1,4-dioxy­acetate

The cation and anion of the title compound, [Mn(H₂O)₆](C₁₀H₈O₆), lie on inversion centres. The Mn^II atom is coordinated by six water mol­ecules to form an octahedral coordination geometry [Mn-O = 2.143 (3)-2.228 (3) Å]. The cations and anions are linked by hydrogen bonds into a three-dimensional network.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](C-C) = 0.005 Å
• R factor = 0.050
• wR factor = 0.169
• Data-to-parameter ratio = 14.2

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 ....       2.08
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....        Mn1
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.42
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
   2 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
   2 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: RAPID-AUTO (Rigaku, 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.

Hexaaquamanganese(II) benzene-1,4-dioxyacetate

Crystal data

[Mn(H2O)6](C10H8O6)	Z = 1
Mr = 387.20	F(000) = 201
Triclinic, P1	Dx = 1.664 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 5.6556 (6) Å	Cell parameters from 1753 reflections
b = 6.3747 (7) Å	θ = 3.9–27.3°
c = 11.637 (2) Å	µ = 0.92 mm^−1
α = 101.809 (6)°	T = 293 K
β = 96.159 (8)°	Plate, colorless
γ = 106.986 (5)°	0.36 × 0.21 × 0.16 mm
V = 386.45 (9) Å^3

Data collection

Rigaku R-AXIS RAPID diffractometer	1759 independent reflections
Radiation source: fine-focus sealed tube	1678 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.022
ω scans	θmax = 27.5°, θmin = 3.5°
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	h = −6→7
Tmin = 0.734, Tmax = 0.867	k = −8→7
3748 measured reflections	l = −15→15

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)] = 0.050	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.169	H atoms treated by a mixture of independent and constrained refinement
S = 1.10	w = 1/[σ^2(Fo^2) + (0.0814P)^2 + 1.0889P] where P = (Fo^2 + 2Fc^2)/3
1759 reflections	(Δ/σ)max = 0.001
124 parameters	Δρmax = 0.81 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
Mn1	0.0000	0.0000	0.0000	0.0266 (3)
O1	0.2962 (6)	0.9402 (5)	0.2984 (3)	0.0441 (8)
O2	0.3746 (6)	0.6621 (5)	0.1762 (2)	0.0369 (6)
O3	0.6738 (6)	0.6003 (5)	0.3418 (2)	0.0380 (7)
O1W	−0.1308 (6)	−0.1432 (7)	0.1419 (3)	0.0519 (9)
O2W	0.3426 (6)	0.2175 (5)	0.1323 (3)	0.0372 (6)
O3W	0.1979 (6)	−0.2488 (6)	−0.0301 (3)	0.0416 (7)
C1	0.9361 (8)	0.3895 (7)	0.3800 (3)	0.0331 (8)
C2	1.1016 (7)	0.3316 (6)	0.4554 (3)	0.0308 (7)
C3	0.8365 (7)	0.5579 (6)	0.4241 (3)	0.0279 (7)
C4	0.5674 (7)	0.7713 (6)	0.3817 (3)	0.0298 (7)
C5	0.3984 (7)	0.7903 (6)	0.2765 (3)	0.0286 (7)
H1	0.8920	0.3146	0.2995	0.040*
H2	1.1701	0.2202	0.4254	0.037*
H1W1	−0.010 (7)	−0.12 (1)	0.198 (4)	0.078*
H1W2	−0.269 (5)	−0.18 (1)	0.166 (5)	0.078*
H2W1	0.35 (1)	0.167 (7)	0.194 (3)	0.056*
H2W2	0.37 (1)	0.360 (2)	0.152 (4)	0.056*
H3W1	0.318 (7)	−0.23 (1)	−0.069 (4)	0.062*
H3W2	0.229 (9)	−0.32 (1)	0.023 (4)	0.062*
H4A	0.6996	0.9147	0.4157	0.036*
H4B	0.4707	0.7336	0.4429	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Mn1	0.0266 (4)	0.0305 (4)	0.0254 (4)	0.0126 (3)	0.0025 (3)	0.0093 (3)
O1	0.057 (2)	0.049 (2)	0.037 (2)	0.037 (2)	0.001 (1)	0.007 (1)
O2	0.044 (2)	0.047 (2)	0.028 (1)	0.027 (1)	0.002 (1)	0.011 (1)
O3	0.047 (2)	0.046 (2)	0.028 (1)	0.032 (1)	−0.004 (1)	0.005 (1)
O1W	0.033 (2)	0.085 (3)	0.048 (2)	0.017 (2)	0.008 (1)	0.042 (2)
O2W	0.041 (2)	0.034 (1)	0.034 (1)	0.012 (1)	−0.002 (1)	0.006 (1)
O3W	0.052 (2)	0.049 (2)	0.037 (2)	0.032 (2)	0.009 (1)	0.016 (1)
C1	0.041 (2)	0.036 (2)	0.025 (2)	0.020 (2)	−0.002 (1)	0.006 (1)
C2	0.036 (2)	0.032 (2)	0.027 (2)	0.019 (2)	0.000 (1)	0.004 (1)
C3	0.031 (2)	0.030 (2)	0.025 (2)	0.013 (1)	−0.000 (1)	0.009 (1)
C4	0.034 (2)	0.029 (2)	0.030 (2)	0.015 (1)	−0.001 (1)	0.011 (1)
C5	0.029 (2)	0.031 (2)	0.030 (2)	0.013 (1)	0.003 (1)	0.013 (1)

Geometric parameters (Å, º)

Mn1—O1W	2.143 (3)	O2W—H2W2	0.85 (2)
Mn1—O2W	2.228 (3)	O3W—H3W1	0.85 (5)
Mn1—O3W	2.187 (3)	O3W—H3W2	0.85 (5)
Mn1—O1W^i	2.143 (3)	C1—C2	1.393 (5)
Mn1—O2W^i	2.228 (3)	C1—C3	1.386 (5)
Mn1—O3W^i	2.187 (3)	C1—H1	0.93
O1—C5	1.252 (5)	C2—C3^ii	1.390 (5)
O2—C5	1.250 (5)	C2—H2	0.93
O3—C3	1.378 (4)	C3—C2^ii	1.390 (5)
O3—C4	1.414 (4)	C4—C5	1.518 (5)
O1W—H1W1	0.85 (5)	C4—H4A	0.97
O1W—H1W2	0.85 (5)	C4—H4B	0.97
O2W—H2W1	0.85 (5)
O1W^i—Mn1—O1W	180.0 (2)	O2—C5—O1	125.1 (3)
O1W—Mn1—O2W^i	93.1 (1)	O2—C5—C4	119.1 (3)
O1W—Mn1—O2W	86.9 (1)	O3—C3—C1	115.6 (3)
O1W—Mn1—O3W	87.0 (1)	O3—C3—C2^ii	124.2 (3)
O1W—Mn1—O3W^i	93.0 (1)	O3—C4—C5	108.9 (3)
O2W^i—Mn1—O2W	180.0 (2)	O3—C4—H4A	109.9
O3W—Mn1—O2W	85.7 (1)	O3—C4—H4B	109.9
O3W—Mn1—O2W^i	94.3 (1)	C1—C2—H2	120.3
O3W—Mn1—O3W^i	180.0 (1)	C1—C3—C2^ii	120.1 (3)
O1W^i—Mn1—O2W	93.1 (1)	C2—C1—H1	119.7
O1W^i—Mn1—O2W^i	86.9 (1)	C3—O3—C4	118.0 (3)
O1W^i—Mn1—O3W^i	87.0 (1)	C3—C1—C2	120.5 (3)
O1W^i—Mn1—O3W	93.0 (1)	C3—C1—H1	119.7
O3W^i—Mn1—O2W	94.3 (1)	C3^ii—C2—C1	119.3 (3)
O3W^i—Mn1—O2W^i	85.7 (1)	C3^ii—C2—H2	120.3
Mn1—O1W—H1W1	111 (4)	C5—C4—H4A	109.9
Mn1—O1W—H1W2	135 (4)	C5—C4—H4B	109.9
Mn1—O2W—H2W1	109 (4)	H1W1—O1W—H1W2	111 (5)
Mn1—O2W—H2W2	119 (4)	H2W1—O2W—H2W2	110 (4)
Mn1—O3W—H3W1	119 (4)	H3W1—O3W—H3W2	109 (5)
Mn1—O3W—H3W2	122 (4)	H4A—C4—H4B	108.3
O1—C5—C4	115.8 (3)
O3—C4—C5—O1	−178.2 (3)	C3—O3—C4—C5	179.3 (3)
O3—C4—C5—O2	0.4 (5)	C3—C1—C2—C3^ii	1.0 (7)
C2—C1—C3—O3	−179.6 (4)	C4—O3—C3—C1	−179.7 (3)
C2—C1—C3—C2^ii	−1.0 (7)	C4—O3—C3—C2^ii	1.7 (6)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—H1W1···O1^iii	0.85 (5)	1.87 (5)	2.710 (4)	169 (6)
O1W—H1W2···O2^iv	0.85 (5)	2.01 (5)	2.817 (4)	161 (7)
O2W—H2W1···O1^iii	0.85 (5)	2.05 (4)	2.857 (4)	160 (4)
O2W—H2W2···O2	0.85 (2)	1.88 (3)	2.723 (4)	169 (5)
O2W—H2W2···O3	0.85 (2)	2.53 (4)	3.053 (4)	120 (4)
O3W—H3W1···O2W^v	0.85 (5)	2.12 (4)	2.944 (5)	164 (4)
O3W—H3W2···O2^iii	0.85 (5)	1.93 (3)	2.730 (4)	156 (6)

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