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The cation and anion of the title compound, [Mn(H2O)6](C10H8O6), lie on inversion centres. The MnII 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.
Supporting information
CCDC reference: 239034
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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
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
top
Crystal data top
[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) Å3 | |
Data collection top
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 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)] = 0.050 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.169 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.10 | w = 1/[σ2(Fo2) + (0.0814P)2 + 1.0889P] where P = (Fo2 + 2Fc2)/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 (Å2) top | 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 (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
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) top
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—O1Wi | 2.143 (3) | C1—C2 | 1.393 (5) |
Mn1—O2Wi | 2.228 (3) | C1—C3 | 1.386 (5) |
Mn1—O3Wi | 2.187 (3) | C1—H1 | 0.93 |
O1—C5 | 1.252 (5) | C2—C3ii | 1.390 (5) |
O2—C5 | 1.250 (5) | C2—H2 | 0.93 |
O3—C3 | 1.378 (4) | C3—C2ii | 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) | | |
| | | |
O1Wi—Mn1—O1W | 180.0 (2) | O2—C5—O1 | 125.1 (3) |
O1W—Mn1—O2Wi | 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—C2ii | 124.2 (3) |
O1W—Mn1—O3Wi | 93.0 (1) | O3—C4—C5 | 108.9 (3) |
O2Wi—Mn1—O2W | 180.0 (2) | O3—C4—H4A | 109.9 |
O3W—Mn1—O2W | 85.7 (1) | O3—C4—H4B | 109.9 |
O3W—Mn1—O2Wi | 94.3 (1) | C1—C2—H2 | 120.3 |
O3W—Mn1—O3Wi | 180.0 (1) | C1—C3—C2ii | 120.1 (3) |
O1Wi—Mn1—O2W | 93.1 (1) | C2—C1—H1 | 119.7 |
O1Wi—Mn1—O2Wi | 86.9 (1) | C3—O3—C4 | 118.0 (3) |
O1Wi—Mn1—O3Wi | 87.0 (1) | C3—C1—C2 | 120.5 (3) |
O1Wi—Mn1—O3W | 93.0 (1) | C3—C1—H1 | 119.7 |
O3Wi—Mn1—O2W | 94.3 (1) | C3ii—C2—C1 | 119.3 (3) |
O3Wi—Mn1—O2Wi | 85.7 (1) | C3ii—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—C3ii | 1.0 (7) |
C2—C1—C3—O3 | −179.6 (4) | C4—O3—C3—C1 | −179.7 (3) |
C2—C1—C3—C2ii | −1.0 (7) | C4—O3—C3—C2ii | 1.7 (6) |
Symmetry codes: (i) −x, −y, −z; (ii) −x+2, −y+1, −z+1. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1W—H1W1···O1iii | 0.85 (5) | 1.87 (5) | 2.710 (4) | 169 (6) |
O1W—H1W2···O2iv | 0.85 (5) | 2.01 (5) | 2.817 (4) | 161 (7) |
O2W—H2W1···O1iii | 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···O2Wv | 0.85 (5) | 2.12 (4) | 2.944 (5) | 164 (4) |
O3W—H3W2···O2iii | 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. |
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