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In the title complex, [Mn(C8H7O3)2(H2O)2], the MnII atom is located on a twofold axis and is coordinated by two vanillinate anions and two water mol­ecules in a distorted octa­hedral geometry. The vanillinate ligand chelates to the MnII atom through its meth­oxy and hydr­oxy O atoms, with greatly differing Mn—O bond distances [2.3506 (14) and 2.0901 (12) Å].

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805024293/xu6038sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805024293/xu6038Isup2.hkl
Contains datablock I

CCDC reference: 284011

Key indicators

  • Single-crystal X-ray study
  • T = 296 K
  • Mean [sigma](C-C)= 0.003 Å
  • R factor = 0.028
  • wR factor = 0.100
  • Data-to-parameter ratio = 18.0

checkCIF/PLATON results

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Computing details top

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); software used to prepare material for publication: WinGX (Farrugia, 1999).

Diaquabis(vanillinato-κ2O,O')manganese(II) top
Crystal data top
[Mn(C8H7O3)2(H2O)2]F(000) = 812
Mr = 393.24Dx = 1.460 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 6329 reflections
a = 22.4629 (5) Åθ = 3.4–27.5°
b = 10.5743 (2) ŵ = 0.78 mm1
c = 7.8600 (2) ÅT = 296 K
β = 106.5648 (9)°Block, yellow
V = 1789.50 (7) Å30.30 × 0.24 × 0.22 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
2050 independent reflections
Radiation source: fine-focus sealed tube1795 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.011
Detector resolution: 10.00 pixels mm-1θmax = 27.5°, θmin = 1.9°
ω scansh = 2929
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1313
Tmin = 0.757, Tmax = 0.843l = 1010
3772 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.100H-atom parameters constrained
S = 1.19 w = 1/[σ2(Fo2) + (0.0624P)2]
where P = (Fo2 + 2Fc2)/3
2050 reflections(Δ/σ)max < 0.001
114 parametersΔρmax = 0.30 e Å3
0 restraintsΔρmin = 0.36 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Mn0.00000.34203 (3)0.25000.03245 (15)
O10.07558 (6)0.18748 (12)0.25376 (17)0.0427 (3)
O20.04706 (5)0.30226 (11)0.51469 (16)0.0372 (3)
O30.32023 (6)0.08114 (16)0.7966 (2)0.0619 (4)
O40.06108 (6)0.47843 (13)0.3028 (2)0.0526 (4)
C10.11981 (8)0.18242 (14)0.4166 (2)0.0327 (4)
C20.17705 (8)0.12544 (16)0.4489 (3)0.0378 (4)
C30.21852 (8)0.12999 (16)0.6208 (3)0.0389 (4)
C40.20072 (9)0.19046 (18)0.7551 (3)0.0426 (4)
C50.14333 (8)0.24742 (17)0.7225 (2)0.0412 (4)
C60.10140 (7)0.24624 (15)0.5523 (2)0.0324 (3)
C70.28056 (8)0.07807 (19)0.6530 (3)0.0496 (5)
C80.08829 (13)0.1250 (3)0.1081 (3)0.0767 (8)
H20.18820.08430.35800.045*
H40.22790.19260.86910.051*
H4A0.09850.46300.29770.050*
H4B0.05250.54460.34870.050*
H50.13230.28710.81480.049*
H70.29080.04000.55840.059*
H8A0.05390.13600.00380.115*
H8B0.09460.03650.13400.115*
H8C0.12510.16030.08780.115*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn0.0274 (2)0.0294 (2)0.0381 (2)0.0000.00533 (15)0.000
O10.0463 (7)0.0437 (7)0.0337 (7)0.0142 (5)0.0045 (6)0.0062 (5)
O20.0338 (6)0.0385 (6)0.0381 (7)0.0085 (5)0.0083 (5)0.0025 (5)
O30.0337 (7)0.0767 (11)0.0705 (11)0.0114 (7)0.0068 (7)0.0196 (8)
O40.0303 (6)0.0431 (7)0.0826 (11)0.0010 (5)0.0129 (6)0.0222 (7)
C10.0351 (8)0.0282 (7)0.0335 (9)0.0031 (6)0.0079 (7)0.0019 (6)
C20.0414 (9)0.0337 (8)0.0412 (10)0.0074 (7)0.0165 (8)0.0022 (7)
C30.0336 (8)0.0353 (8)0.0470 (10)0.0051 (7)0.0103 (7)0.0082 (7)
C40.0386 (9)0.0429 (9)0.0403 (10)0.0041 (7)0.0018 (8)0.0025 (8)
C50.0459 (9)0.0430 (9)0.0332 (9)0.0097 (8)0.0086 (7)0.0020 (7)
C60.0336 (8)0.0269 (7)0.0370 (9)0.0029 (6)0.0107 (7)0.0025 (6)
C70.0386 (9)0.0489 (11)0.0627 (13)0.0079 (8)0.0169 (9)0.0117 (9)
C80.0849 (17)0.0982 (19)0.0390 (12)0.0394 (16)0.0047 (12)0.0194 (12)
Geometric parameters (Å, º) top
Mn—O12.3506 (14)C1—C21.376 (3)
Mn—O22.0901 (12)C2—C31.406 (3)
Mn—O42.1118 (14)C3—C41.387 (3)
Mn—O1i2.3506 (14)C3—C71.451 (3)
Mn—O2i2.0901 (12)C4—C51.379 (3)
Mn—O4i2.1118 (14)C5—C61.400 (2)
O1—C11.380 (2)C2—H20.9300
O1—C81.420 (3)C4—H40.9300
O2—C61.312 (2)C5—H50.9300
O3—C71.223 (3)C7—H70.9300
O4—H4A0.8500C8—H8A0.9600
O4—H4B0.7900C8—H8B0.9600
C1—C61.420 (2)C8—H8C0.9600
O1—Mn—O271.89 (5)C1—C2—C3119.36 (18)
O1—Mn—O4168.45 (5)C2—C3—C4119.42 (18)
O1—Mn—O1i91.91 (5)C2—C3—C7119.65 (19)
O1—Mn—O2i91.79 (5)C4—C3—C7120.8 (2)
O1—Mn—O4i88.28 (5)C3—C4—C5121.13 (19)
O2—Mn—O496.57 (5)C4—C5—C6120.83 (16)
O1i—Mn—O291.79 (5)O2—C6—C1119.78 (14)
O2—Mn—O2i156.79 (5)O2—C6—C5122.72 (15)
O2—Mn—O4i99.23 (5)C1—C6—C5117.49 (15)
O1i—Mn—O488.28 (5)O3—C7—C3124.2 (2)
O2i—Mn—O499.23 (5)C1—C2—H2120.00
O4—Mn—O4i93.85 (6)C3—C2—H2120.00
O1i—Mn—O2i71.89 (5)C3—C4—H4119.00
O1i—Mn—O4i168.45 (5)C5—C4—H4119.00
O2i—Mn—O4i96.57 (5)C4—C5—H5120.00
Mn—O1—C1111.42 (10)C6—C5—H5120.00
Mn—O1—C8128.61 (14)O3—C7—H7118.00
C1—O1—C8118.23 (16)C3—C7—H7118.00
Mn—O2—C6119.28 (10)O1—C8—H8A109.00
H4A—O4—H4B108.00O1—C8—H8B109.00
Mn—O4—H4B128.00O1—C8—H8C109.00
Mn—O4—H4A123.00H8A—C8—H8B109.00
C2—C1—C6121.76 (16)H8A—C8—H8C109.00
O1—C1—C6113.06 (15)H8B—C8—H8C109.00
O1—C1—C2125.16 (16)
O2—Mn—O1—C117.50 (10)Mn—O1—C1—C614.83 (16)
O2—Mn—O1—C8178.04 (19)C8—O1—C1—C22.8 (3)
O1i—Mn—O1—C1108.75 (11)Mn—O1—C1—C2163.50 (14)
O1i—Mn—O1—C886.78 (19)C8—O1—C1—C6178.91 (18)
O2i—Mn—O1—C1179.32 (11)Mn—O2—C6—C117.49 (19)
O2i—Mn—O1—C814.85 (19)Mn—O2—C6—C5161.75 (13)
O4i—Mn—O1—C182.80 (11)O1—C1—C6—O20.2 (2)
O4i—Mn—O1—C881.67 (19)O1—C1—C2—C3178.36 (16)
O1—Mn—O2—C618.41 (11)C6—C1—C2—C30.2 (3)
O4—Mn—O2—C6161.70 (11)C2—C1—C6—C51.1 (2)
O1i—Mn—O2—C6109.83 (11)O1—C1—C6—C5179.52 (14)
O2i—Mn—O2—C665.60 (17)C2—C1—C6—O2178.15 (15)
O4i—Mn—O2—C666.70 (12)C1—C2—C3—C40.8 (3)
O2—Mn—O4—H4B65.00C1—C2—C3—C7175.61 (17)
O1i—Mn—O4—H4A9.00C7—C3—C4—C5175.60 (18)
O1i—Mn—O4—H4B156.00C2—C3—C4—C50.7 (3)
O2i—Mn—O4—H4A62.00C2—C3—C7—O3177.78 (19)
O2i—Mn—O4—H4B132.00C4—C3—C7—O31.5 (3)
O4i—Mn—O4—H4A159.00C3—C4—C5—C60.3 (3)
O2—Mn—O4—H4A101.00C4—C5—C6—C11.2 (3)
O4i—Mn—O4—H4B35.00C4—C5—C6—O2178.09 (16)
Symmetry code: (i) x, y, z+1/2.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···O3ii0.851.882.726 (2)176
O4—H4B···O2iii0.791.932.6977 (18)166
Symmetry codes: (ii) x1/2, y+1/2, z1/2; (iii) x, y+1, z+1.
 

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