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The title complex, [Mn(C8H5Cl2O3)2(H2O)2]n, is a coordination polymer containing the flexible 2,4-dichloro­phenoxy­acetate ligand. The MnII atom, which lies on a centre of inversion, is coordinated by four O atoms from two 2,4-dichloro­phenoxy­acetate ligands and two water mol­ecules and displays an octa­hedral geometry. An ideal three-dimensional framework is formed by the flexible phenoxy­acetate ligands via intra­molecular hydrogen-bond inter­actions.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806032478/gd2001sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806032478/gd2001Isup2.hkl
Contains datablock I

CCDC reference: 624523

Key indicators

  • Single-crystal X-ray study
  • T = 273 K
  • Mean [sigma](C-C)= 0.003 Å
  • R factor = 0.031
  • wR factor = 0.090
  • Data-to-parameter ratio = 17.1

checkCIF/PLATON results

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Computing details top

Data collection: SMART (Bruker,1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1998); software used to prepare material for publication: SHELXTL.

catena-Poly[[diaquamanganese(II)]-bis[µ-(2,4-dichlorophenoxy)acetato- κ2O:O']] top
Crystal data top
[Mn(C8H5Cl2O3)2(H2O)2]F(000) = 534
Mr = 531.01Dx = 1.712 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 5658 reflections
a = 17.6086 (9) Åθ = 3.0–27.7°
b = 7.3070 (4) ŵ = 1.20 mm1
c = 8.0274 (4) ÅT = 273 K
β = 94.156 (3)°Block, yellow
V = 1030.14 (9) Å30.40 × 0.35 × 0.20 mm
Z = 2
Data collection top
Bruker SMART CCD area-detector
diffractometer
2412 independent reflections
Radiation source: fine-focus sealed tube2139 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scansθmax = 27.7°, θmin = 2.3°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 2222
Tmin = 0.645, Tmax = 0.795k = 99
10969 measured reflectionsl = 1010
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)] = 0.031Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.090H atoms treated by a mixture of independent and constrained refinement
S = 1.09 w = 1/[σ2(Fo2) + (0.0452P)2 + 0.4394P]
where P = (Fo2 + 2Fc2)/3
2412 reflections(Δ/σ)max < 0.001
141 parametersΔρmax = 0.46 e Å3
0 restraintsΔρmin = 0.47 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
C10.24797 (10)0.4475 (3)0.6745 (2)0.0365 (4)
C20.31073 (11)0.5624 (3)0.6977 (2)0.0448 (4)
C30.37822 (13)0.5030 (4)0.7788 (3)0.0566 (6)
H30.41980.58130.79350.068*
C40.38277 (13)0.3263 (4)0.8371 (3)0.0567 (6)
C50.32165 (13)0.2101 (3)0.8171 (3)0.0543 (5)
H50.32550.09100.85780.065*
C60.25390 (12)0.2711 (3)0.7357 (3)0.0451 (4)
H60.21230.19250.72250.054*
C70.12457 (10)0.3980 (3)0.5403 (2)0.0379 (4)
H7A0.14560.28130.50900.045*
H7B0.09580.44710.44280.045*
C80.07072 (9)0.3657 (2)0.67561 (19)0.0288 (3)
Cl10.46775 (4)0.24655 (15)0.93438 (10)0.0945 (3)
Cl20.30464 (4)0.78156 (9)0.61813 (10)0.0754 (2)
H410.1289 (17)0.688 (4)1.122 (3)0.057 (8)*
H420.0742 (18)0.708 (4)1.217 (4)0.074 (9)*
Mn10.00000.50001.00000.02901 (12)
O10.18541 (7)0.51888 (18)0.58644 (17)0.0405 (3)
O20.07817 (7)0.45681 (18)0.80688 (14)0.0343 (3)
O30.01929 (8)0.24947 (18)0.64218 (17)0.0434 (3)
O40.09381 (9)0.6388 (2)1.15280 (19)0.0437 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0359 (9)0.0399 (9)0.0349 (8)0.0026 (7)0.0106 (7)0.0045 (7)
C20.0457 (10)0.0439 (11)0.0455 (10)0.0103 (9)0.0082 (8)0.0041 (9)
C30.0411 (11)0.0746 (17)0.0543 (12)0.0123 (10)0.0053 (9)0.0094 (11)
C40.0440 (11)0.0798 (17)0.0466 (11)0.0103 (11)0.0062 (8)0.0027 (11)
C50.0592 (13)0.0556 (13)0.0495 (11)0.0105 (10)0.0126 (10)0.0045 (10)
C60.0464 (10)0.0426 (11)0.0474 (10)0.0033 (8)0.0117 (8)0.0005 (8)
C70.0377 (9)0.0449 (11)0.0317 (8)0.0073 (7)0.0060 (6)0.0051 (7)
C80.0310 (7)0.0251 (8)0.0305 (7)0.0028 (6)0.0035 (6)0.0005 (6)
Cl10.0587 (4)0.1414 (8)0.0817 (5)0.0288 (4)0.0068 (3)0.0078 (5)
Cl20.0801 (5)0.0505 (4)0.0947 (5)0.0271 (3)0.0005 (4)0.0118 (3)
Mn10.03272 (19)0.02658 (19)0.02811 (18)0.00235 (13)0.00472 (13)0.00202 (13)
O10.0370 (7)0.0394 (7)0.0455 (7)0.0066 (5)0.0062 (5)0.0013 (6)
O20.0359 (6)0.0356 (6)0.0318 (6)0.0010 (5)0.0062 (5)0.0070 (5)
O30.0450 (7)0.0383 (7)0.0486 (7)0.0125 (6)0.0149 (6)0.0160 (6)
O40.0424 (8)0.0435 (8)0.0452 (7)0.0050 (6)0.0040 (6)0.0060 (6)
Geometric parameters (Å, º) top
C1—O11.368 (2)C7—C81.511 (2)
C1—C61.381 (3)C7—H7A0.9700
C1—C21.390 (3)C7—H7B0.9700
C2—C31.383 (3)C8—O21.2454 (19)
C2—Cl21.724 (2)C8—O31.256 (2)
C3—C41.374 (4)Mn1—O3i2.1644 (12)
C3—H30.9300Mn1—O3ii2.1644 (12)
C4—C51.371 (4)Mn1—O2iii2.1695 (11)
C4—Cl11.738 (2)Mn1—O22.1695 (11)
C5—C61.391 (3)Mn1—O4iii2.2289 (15)
C5—H50.9300Mn1—O42.2289 (15)
C6—H60.9300O4—H410.77 (3)
C7—O11.417 (2)O4—H420.82 (3)
O1—C1—C6125.25 (17)O2—C8—O3124.91 (15)
O1—C1—C2116.20 (18)O2—C8—C7119.43 (15)
C6—C1—C2118.51 (19)O3—C8—C7115.61 (14)
C3—C2—C1121.4 (2)O3i—Mn1—O3ii180.0
C3—C2—Cl2119.62 (17)O3i—Mn1—O2iii99.84 (5)
C1—C2—Cl2118.94 (16)O3ii—Mn1—O2iii80.16 (5)
C4—C3—C2118.8 (2)O3i—Mn1—O280.16 (5)
C4—C3—H3120.6O3ii—Mn1—O299.84 (5)
C2—C3—H3120.6O2iii—Mn1—O2180.0
C5—C4—C3121.1 (2)O3i—Mn1—O4iii90.65 (6)
C5—C4—Cl1119.2 (2)O3ii—Mn1—O4iii89.35 (6)
C3—C4—Cl1119.7 (2)O2iii—Mn1—O4iii88.63 (5)
C4—C5—C6119.7 (2)O2—Mn1—O4iii91.37 (5)
C4—C5—H5120.2O3i—Mn1—O489.35 (6)
C6—C5—H5120.2O3ii—Mn1—O490.65 (6)
C1—C6—C5120.4 (2)O2iii—Mn1—O491.37 (5)
C1—C6—H6119.8O2—Mn1—O488.63 (5)
C5—C6—H6119.8O4iii—Mn1—O4180.0
O1—C7—C8114.31 (14)C1—O1—C7117.54 (15)
O1—C7—H7A108.7C8—O2—Mn1130.46 (11)
C8—C7—H7A108.7C8—O3—Mn1iv139.92 (11)
O1—C7—H7B108.7Mn1—O4—H41128 (2)
C8—C7—H7B108.7Mn1—O4—H42107 (2)
H7A—C7—H7B107.6H41—O4—H42107 (3)
Symmetry codes: (i) x, y+1/2, z+3/2; (ii) x, y+1/2, z+1/2; (iii) x, y+1, z+2; (iv) x, y1/2, z+3/2.
 

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