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In the crystal structure of the title polymer, [Mn(SCN)2(C12H12N2O)2]n, MnII is located on an inversion centre. The metal ion exists in an octa­hedral geometry environment, with four N atoms from two trans 3-(1H-imidazol-1-yl)-1-phenyl­propan-1-one (L) ligands and two thio­cyanate groups in the equatorial plane, and two S atoms from symmetry-related bidentate thio­cyanate ligands at the axial positions. Adjacent MnII centres in the crystal structure are bridged by a pair of SCN anions to form an infinite one-dimensional array. The one-dimensional chains are further linked together to form a two-dimensional layer structure, through significant face-to-face π–π stacking inter­actions involving aromatic systems of ligands L.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009233/bh2079sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009233/bh2079Isup2.hkl
Contains datablock I

CCDC reference: 642911

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.031
  • wR factor = 0.080
  • Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

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

catena-poly[[trans-bis[3-(1H-imidazol-1-yl)-1-phenylpropan-1-one- κN]manganese(II)]-di-µ-thiocyanato-κ2N:S,κ2S:N] top
Crystal data top
[Mn(NCS)2(C12H12N2O)2]Z = 1
Mr = 571.57F(000) = 295
Triclinic, P1Dx = 1.488 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 5.8006 (7) ÅCell parameters from 1352 reflections
b = 8.7767 (11) Åθ = 2.4–25.9°
c = 13.0427 (16) ŵ = 0.72 mm1
α = 87.922 (2)°T = 293 K
β = 84.784 (2)°Prism, colourless
γ = 74.730 (2)°0.20 × 0.18 × 0.14 mm
V = 637.86 (14) Å3
Data collection top
Bruker APEXII CCD area-detector
diffractometer
2214 independent reflections
Radiation source: fine-focus sealed tube1814 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.016
φ and ω scansθmax = 25.0°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 1998)
h = 65
Tmin = 0.870, Tmax = 0.906k = 1010
3455 measured reflectionsl = 1415
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) = 0.080H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0402P)2 + 0.2111P]
where P = (Fo2 + 2Fc2)/3
2214 reflections(Δ/σ)max < 0.001
169 parametersΔρmax = 0.25 e Å3
0 restraintsΔρmin = 0.20 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.00001.00000.50000.03120 (15)
S10.27620 (10)1.06480 (7)0.32793 (4)0.04064 (17)
O10.4140 (3)0.3727 (3)0.15991 (15)0.0688 (6)
N10.0267 (3)0.7658 (2)0.43600 (13)0.0327 (4)
N20.0446 (3)0.57102 (19)0.35275 (13)0.0327 (4)
N30.6767 (3)1.0999 (2)0.41923 (15)0.0393 (4)
C10.1323 (4)0.7180 (2)0.38815 (16)0.0342 (5)
H10.28700.77930.38000.041*
C20.2270 (4)0.6401 (3)0.43079 (17)0.0372 (5)
H20.37030.63800.45830.045*
C30.1855 (4)0.5203 (3)0.38002 (18)0.0392 (5)
H30.29240.42240.36620.047*
C40.1757 (4)0.4829 (3)0.29742 (17)0.0397 (5)
H4A0.33660.54830.28990.048*
H4B0.18900.38990.33750.048*
C50.0532 (4)0.4327 (3)0.19200 (17)0.0380 (5)
H5A0.02070.52360.15490.046*
H5B0.09900.35590.19960.046*
C60.2056 (4)0.3619 (3)0.13117 (17)0.0381 (5)
C70.0992 (4)0.2813 (3)0.03227 (17)0.0362 (5)
C80.1421 (5)0.2061 (3)0.01519 (19)0.0486 (6)
H80.24680.21100.06410.058*
C90.2278 (5)0.1233 (3)0.0747 (2)0.0590 (7)
H90.38930.07020.08510.071*
C100.0767 (6)0.1189 (3)0.1484 (2)0.0559 (7)
H100.13510.06240.20840.067*
C110.1623 (6)0.1983 (3)0.1336 (2)0.0568 (7)
H110.26420.19820.18470.068*
C120.2505 (5)0.2778 (3)0.04346 (19)0.0474 (6)
H120.41270.32940.03330.057*
C130.5091 (4)1.0870 (2)0.38208 (16)0.0313 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0265 (3)0.0285 (3)0.0394 (3)0.00580 (18)0.00751 (19)0.00897 (19)
S10.0356 (3)0.0517 (4)0.0382 (3)0.0148 (3)0.0102 (2)0.0047 (3)
O10.0404 (11)0.1060 (16)0.0652 (12)0.0265 (10)0.0052 (9)0.0407 (11)
N10.0329 (10)0.0315 (9)0.0342 (10)0.0081 (8)0.0035 (8)0.0083 (7)
N20.0329 (10)0.0321 (10)0.0341 (10)0.0103 (8)0.0003 (8)0.0099 (8)
N30.0311 (10)0.0399 (11)0.0481 (11)0.0084 (8)0.0102 (9)0.0051 (9)
C10.0319 (12)0.0329 (11)0.0370 (12)0.0068 (9)0.0010 (9)0.0070 (9)
C20.0317 (12)0.0373 (12)0.0410 (12)0.0047 (10)0.0039 (10)0.0097 (10)
C30.0335 (12)0.0328 (12)0.0480 (13)0.0012 (10)0.0031 (10)0.0123 (10)
C40.0407 (13)0.0415 (13)0.0410 (13)0.0169 (10)0.0004 (10)0.0160 (10)
C50.0396 (13)0.0411 (13)0.0355 (12)0.0141 (10)0.0009 (10)0.0081 (10)
C60.0376 (14)0.0385 (12)0.0389 (12)0.0098 (10)0.0042 (10)0.0073 (10)
C70.0422 (13)0.0351 (12)0.0344 (12)0.0151 (10)0.0039 (10)0.0043 (9)
C80.0463 (15)0.0561 (15)0.0415 (14)0.0084 (12)0.0050 (11)0.0113 (11)
C90.0581 (18)0.0602 (17)0.0525 (16)0.0065 (14)0.0066 (14)0.0144 (13)
C100.083 (2)0.0476 (15)0.0399 (14)0.0246 (15)0.0055 (14)0.0140 (12)
C110.078 (2)0.0614 (17)0.0407 (15)0.0307 (15)0.0141 (14)0.0092 (12)
C120.0465 (15)0.0516 (15)0.0478 (14)0.0162 (12)0.0097 (12)0.0090 (12)
C130.0332 (12)0.0249 (10)0.0331 (11)0.0033 (9)0.0007 (10)0.0032 (9)
Geometric parameters (Å, º) top
Mn1—N3i2.1958 (18)C4—C51.514 (3)
Mn1—N3ii2.1958 (18)C4—H4A0.9700
Mn1—N1iii2.2089 (16)C4—H4B0.9700
Mn1—N12.2089 (16)C5—C61.500 (3)
Mn1—S12.7678 (6)C5—H5A0.9700
Mn1—S1iii2.7678 (6)C5—H5B0.9700
S1—C131.638 (2)C6—C71.495 (3)
O1—C61.213 (3)C7—C81.383 (3)
N1—C11.320 (3)C7—C121.386 (3)
N1—C21.374 (3)C8—C91.384 (3)
N2—C11.338 (3)C8—H80.9300
N2—C31.367 (3)C9—C101.365 (4)
N2—C41.465 (3)C9—H90.9300
N3—C131.158 (3)C10—C111.377 (4)
N3—Mn1iv2.1958 (18)C10—H100.9300
C1—H10.9300C11—C121.376 (4)
C2—C31.347 (3)C11—H110.9300
C2—H20.9300C12—H120.9300
C3—H30.9300
N3i—Mn1—N3ii180N2—C4—H4A109.2
N3i—Mn1—N1iii90.19 (7)C5—C4—H4A109.2
N3ii—Mn1—N1iii89.81 (7)N2—C4—H4B109.2
N3i—Mn1—N189.81 (7)C5—C4—H4B109.2
N3ii—Mn1—N190.19 (7)H4A—C4—H4B107.9
N1iii—Mn1—N1180C6—C5—C4111.32 (19)
N3i—Mn1—S189.21 (5)C6—C5—H5A109.4
N3ii—Mn1—S190.79 (5)C4—C5—H5A109.4
N1iii—Mn1—S190.98 (5)C6—C5—H5B109.4
N1—Mn1—S189.02 (5)C4—C5—H5B109.4
N3i—Mn1—S1iii90.79 (5)H5A—C5—H5B108.0
N3ii—Mn1—S1iii89.21 (5)O1—C6—C7120.0 (2)
N1iii—Mn1—S1iii89.02 (5)O1—C6—C5120.9 (2)
N1—Mn1—S1iii90.98 (5)C7—C6—C5119.0 (2)
S1—Mn1—S1iii180C8—C7—C12119.0 (2)
C13—S1—Mn1100.17 (8)C8—C7—C6122.5 (2)
C1—N1—C2104.72 (17)C12—C7—C6118.4 (2)
C1—N1—Mn1129.20 (14)C7—C8—C9120.0 (2)
C2—N1—Mn1125.90 (14)C7—C8—H8120.0
C1—N2—C3106.75 (18)C9—C8—H8120.0
C1—N2—C4125.69 (19)C10—C9—C8120.4 (3)
C3—N2—C4127.54 (18)C10—C9—H9119.8
C13—N3—Mn1iv151.30 (17)C8—C9—H9119.8
N1—C1—N2112.06 (19)C9—C10—C11119.9 (2)
N1—C1—H1124.0C9—C10—H10120.0
N2—C1—H1124.0C11—C10—H10120.0
C3—C2—N1110.03 (19)C12—C11—C10120.1 (2)
C3—C2—H2125.0C12—C11—H11119.9
N1—C2—H2125.0C10—C11—H11119.9
C2—C3—N2106.44 (18)C11—C12—C7120.4 (2)
C2—C3—H3126.8C11—C12—H12119.8
N2—C3—H3126.8C7—C12—H12119.8
N2—C4—C5112.10 (18)N3—C13—S1178.5 (2)
N3i—Mn1—S1—C13152.28 (9)C1—N2—C3—C20.2 (3)
N3ii—Mn1—S1—C1327.72 (9)C4—N2—C3—C2179.0 (2)
N1iii—Mn1—S1—C1362.10 (8)C1—N2—C4—C5121.6 (2)
N1—Mn1—S1—C13117.90 (8)C3—N2—C4—C559.8 (3)
N3i—Mn1—N1—C112.02 (19)N2—C4—C5—C6172.45 (19)
N3ii—Mn1—N1—C1167.98 (19)C4—C5—C6—O111.8 (3)
S1—Mn1—N1—C1101.23 (18)C4—C5—C6—C7170.1 (2)
S1iii—Mn1—N1—C178.77 (18)O1—C6—C7—C8151.8 (3)
N3i—Mn1—N1—C2162.25 (18)C5—C6—C7—C830.0 (3)
N3ii—Mn1—N1—C217.75 (18)O1—C6—C7—C1225.9 (3)
S1—Mn1—N1—C273.04 (17)C5—C6—C7—C12152.3 (2)
S1iii—Mn1—N1—C2106.96 (17)C12—C7—C8—C92.6 (4)
C2—N1—C1—N20.4 (2)C6—C7—C8—C9175.1 (2)
Mn1—N1—C1—N2174.85 (14)C7—C8—C9—C101.9 (4)
C3—N2—C1—N10.4 (3)C8—C9—C10—C110.5 (4)
C4—N2—C1—N1179.22 (19)C9—C10—C11—C122.1 (4)
C1—N1—C2—C30.2 (2)C10—C11—C12—C71.3 (4)
Mn1—N1—C2—C3175.19 (15)C8—C7—C12—C111.0 (4)
N1—C2—C3—N20.0 (3)C6—C7—C12—C11176.8 (2)
Symmetry codes: (i) x1, y, z; (ii) x+1, y+2, z+1; (iii) x, y+2, z+1; (iv) x+1, y, z.
 

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