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In the title complex, {[MnHg(SCN)4(H2O)2]·2C4H9NO}n, each Mn atom is octahedrally coordinated to four equatorial thio­cyanate N atoms and two axial water O atoms. The Mn atom and two O atoms lie on a twofold axis. Two kinds of crystallographically independent Hg atoms (denoted Hg1 and Hg2) are tetrahedrally coordinated with four thiocyanate S atoms and each Hg atom lies on a \overline 4 axis. N,N-Di­methyl­acet­amide mol­ecules are connected to coordinated water mol­ecules through hydrogen bonds. Each pair of Mn and Hg atoms is bridged via one thiocyanate ion. An Mn2Hg1Hg2(SCN)4 16-membered ring is formed as a unit and the four metal atoms are in a chair-form tetrahedral arrangement. The units are linked with one another and form infinite two-dimensional networks.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S010827010001043X/gd1102sup1.cif
Contains datablocks MMTWD, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S010827010001043X/gd1102MMTWDsup2.hkl
Contains datablock MMTWD

CCDC reference: 153871

Computing details top

Data collection: XSCANS (Bruker, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXTL (Bruker, 1997); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL.

(MMTWD) top
Crystal data top
[MnHg(SCN)4(H2O)2].2C4H9NODx = 1.916 Mg m3
Mr = 698.17Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P4Cell parameters from 35 reflections
Hall symbol: P -4θ = 5.1–14.4°
a = 12.2436 (6) ŵ = 7.23 mm1
c = 8.0708 (6) ÅT = 293 K
V = 1209.86 (12) Å3Tetragonal, colourless
Z = 20.35 × 0.30 × 0.25 mm
F(000) = 674
Data collection top
Bruker P4
diffractometer
1859 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.027
Graphite monochromatorθmax = 30.0°, θmin = 2.4°
θ/2θ scansh = 117
Absorption correction: ψ scans
XSCANS (Bruker, 1996)
k = 117
Tmin = 0.094, Tmax = 0.164l = 111
2684 measured reflections3 standard reflections every 97 reflections
2484 independent reflections intensity decay: none
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH atoms treated by a mixture of independent and constrained refinement
R[F2 > 2σ(F2)] = 0.033 w = 1/[σ2(Fo2) + (0.0296P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.076(Δ/σ)max < 0.001
S = 1.04Δρmax = 0.78 e Å3
2484 reflectionsΔρmin = 0.71 e Å3
137 parametersExtinction correction: SHELXTL (Bruker, 1997), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
2 restraintsExtinction coefficient: 0.0093 (4)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack (1983)
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.04 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Hg10.00000.00000.00000.03518 (19)
Hg20.50000.50000.00000.0375 (2)
Mn10.50000.00000.04203 (13)0.0287 (2)
S10.12116 (19)0.13464 (18)0.1524 (4)0.0577 (8)
S20.6154 (2)0.37695 (18)0.1799 (5)0.0723 (10)
O10.50000.00000.2246 (7)0.0494 (16)
O20.50000.00000.3157 (7)0.0472 (15)
O30.1159 (5)0.3758 (5)0.4606 (6)0.0597 (16)
N10.3270 (5)0.0583 (5)0.0518 (12)0.044 (2)
N20.5548 (6)0.1713 (6)0.0658 (12)0.051 (3)
N30.2233 (6)0.2374 (5)0.5356 (8)0.0486 (19)
C10.2421 (6)0.0872 (6)0.0891 (15)0.038 (2)
C20.5777 (7)0.2562 (7)0.1121 (15)0.044 (2)
C30.2028 (8)0.3236 (6)0.4457 (14)0.051 (2)
C40.2933 (7)0.3632 (8)0.3312 (12)0.079 (3)
H4A0.31640.30430.26100.119*
H4B0.35410.38820.39620.119*
H4C0.26650.42220.26420.119*
C50.1348 (7)0.1968 (7)0.6383 (11)0.068 (3)
H5A0.15880.13310.69730.102*
H5B0.07360.17820.56940.102*
H5C0.11350.25220.71590.102*
C60.3236 (8)0.1749 (7)0.5178 (17)0.077 (4)
H6A0.32280.11460.59390.116*
H6B0.38510.22100.54120.116*
H6C0.32910.14770.40650.116*
H20.453 (6)0.042 (7)0.362 (8)0.08 (3)*
H10.454 (8)0.027 (11)0.293 (8)0.11 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Hg10.0292 (2)0.0292 (2)0.0471 (5)0.0000.0000.000
Hg20.0318 (2)0.0318 (2)0.0488 (5)0.0000.0000.000
Mn10.0301 (10)0.0227 (9)0.0333 (6)0.0010 (10)0.0000.000
S10.0351 (11)0.0581 (12)0.080 (2)0.0096 (10)0.0144 (13)0.0378 (14)
S20.1042 (19)0.0260 (10)0.087 (2)0.0077 (12)0.0596 (19)0.0043 (13)
O10.051 (6)0.066 (7)0.030 (3)0.028 (7)0.0000.000
O20.039 (6)0.067 (7)0.035 (3)0.016 (7)0.0000.000
O30.066 (3)0.068 (4)0.045 (3)0.033 (3)0.005 (3)0.006 (3)
N10.030 (3)0.045 (4)0.059 (7)0.006 (3)0.004 (4)0.007 (5)
N20.054 (4)0.032 (4)0.065 (8)0.016 (4)0.008 (5)0.009 (4)
N30.052 (4)0.049 (4)0.045 (5)0.017 (3)0.002 (3)0.006 (3)
C10.027 (4)0.036 (4)0.050 (6)0.007 (3)0.012 (4)0.004 (4)
C20.044 (5)0.043 (5)0.044 (5)0.009 (4)0.016 (4)0.017 (4)
C30.069 (5)0.035 (4)0.048 (5)0.007 (4)0.011 (5)0.011 (4)
C40.079 (6)0.084 (7)0.075 (7)0.021 (6)0.023 (6)0.014 (6)
C50.075 (6)0.067 (5)0.062 (6)0.006 (5)0.006 (5)0.022 (5)
C60.076 (6)0.066 (6)0.090 (9)0.047 (5)0.035 (7)0.040 (6)
Geometric parameters (Å, º) top
Hg1—S12.536 (2)Mn1—N1vii2.236 (6)
Hg1—S1i2.536 (2)Mn1—N12.236 (6)
Hg1—S1ii2.536 (2)S1—C11.671 (8)
Hg1—S1iii2.536 (2)S2—C21.643 (9)
Hg2—S2iv2.525 (3)O3—C31.247 (10)
Hg2—S22.525 (3)N1—C11.139 (8)
Hg2—S2v2.525 (3)N2—C21.139 (9)
Hg2—S2vi2.525 (3)N3—C31.304 (10)
Mn1—O12.152 (6)N3—C51.452 (9)
Mn1—O22.209 (6)N3—C61.455 (9)
Mn1—N22.211 (7)C3—C41.523 (13)
Mn1—N2vii2.211 (7)
S1—Hg1—S1i103.61 (7)N2—Mn1—N1vii90.7 (3)
S1—Hg1—S1ii103.61 (7)N2vii—Mn1—N1vii88.9 (3)
S1i—Hg1—S1ii121.96 (16)O1—Mn1—N192.0 (3)
S1—Hg1—S1iii121.96 (16)O2—Mn1—N188.0 (3)
S1i—Hg1—S1iii103.61 (7)N2—Mn1—N188.9 (3)
S1ii—Hg1—S1iii103.61 (7)N2vii—Mn1—N190.7 (3)
S2iv—Hg2—S2109.32 (8)N1vii—Mn1—N1175.9 (5)
S2iv—Hg2—S2v109.78 (17)C1—S1—Hg198.3 (3)
S2—Hg2—S2v109.32 (8)C2—S2—Hg2100.8 (4)
S2iv—Hg2—S2vi109.32 (8)C1—N1—Mn1166.7 (9)
S2—Hg2—S2vi109.78 (17)C2—N2—Mn1165.6 (10)
S2v—Hg2—S2vi109.32 (8)C3—N3—C5116.8 (7)
O1—Mn1—O2180.0C3—N3—C6122.2 (9)
O1—Mn1—N295.0 (3)C5—N3—C6120.4 (7)
O2—Mn1—N285.0 (3)N1—C1—S1176.4 (9)
O1—Mn1—N2vii95.0 (3)N2—C2—S2177.9 (9)
O2—Mn1—N2vii85.0 (3)O3—C3—N3121.7 (9)
N2—Mn1—N2vii170.0 (5)O3—C3—C4121.0 (8)
O1—Mn1—N1vii92.0 (3)N3—C3—C4117.1 (8)
O2—Mn1—N1vii88.0 (3)
Symmetry codes: (i) y, x, z; (ii) y, x, z; (iii) x, y, z; (iv) y, x+1, z; (v) y+1, x, z; (vi) x+1, y+1, z; (vii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O3i0.86 (9)1.98 (10)2.820 (7)166 (11)
O2—H2···O3viii0.86 (8)1.94 (7)2.754 (7)158 (7)
Symmetry codes: (i) y, x, z; (viii) y, x, z+1.
 

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