metal-organic compounds
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
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807009233/bh2079sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807009233/bh2079Isup2.hkl |
CCDC reference: 642911
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (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 = 571.57 | F(000) = 295 |
Triclinic, P1 | Dx = 1.488 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 5.8006 (7) Å | Cell parameters from 1352 reflections |
b = 8.7767 (11) Å | θ = 2.4–25.9° |
c = 13.0427 (16) Å | µ = 0.72 mm−1 |
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 tube | 1814 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.016 |
φ and ω scans | θmax = 25.0°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | h = −6→5 |
Tmin = 0.870, Tmax = 0.906 | k = −10→10 |
3455 measured reflections | l = −14→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)] = 0.031 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.080 | H-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 parameters | Δρmax = 0.25 e Å−3 |
0 restraints | Δρmin = −0.20 e Å−3 |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
Mn1 | 0.0000 | 1.0000 | 0.5000 | 0.03120 (15) | |
S1 | 0.27620 (10) | 1.06480 (7) | 0.32793 (4) | 0.04064 (17) | |
O1 | −0.4140 (3) | 0.3727 (3) | 0.15991 (15) | 0.0688 (6) | |
N1 | 0.0267 (3) | 0.7658 (2) | 0.43600 (13) | 0.0327 (4) | |
N2 | −0.0446 (3) | 0.57102 (19) | 0.35275 (13) | 0.0327 (4) | |
N3 | 0.6767 (3) | 1.0999 (2) | 0.41923 (15) | 0.0393 (4) | |
C1 | −0.1323 (4) | 0.7180 (2) | 0.38815 (16) | 0.0342 (5) | |
H1 | −0.2870 | 0.7793 | 0.3800 | 0.041* | |
C2 | 0.2270 (4) | 0.6401 (3) | 0.43079 (17) | 0.0372 (5) | |
H2 | 0.3703 | 0.6380 | 0.4583 | 0.045* | |
C3 | 0.1855 (4) | 0.5203 (3) | 0.38002 (18) | 0.0392 (5) | |
H3 | 0.2924 | 0.4224 | 0.3662 | 0.047* | |
C4 | −0.1757 (4) | 0.4829 (3) | 0.29742 (17) | 0.0397 (5) | |
H4A | −0.3366 | 0.5483 | 0.2899 | 0.048* | |
H4B | −0.1890 | 0.3899 | 0.3375 | 0.048* | |
C5 | −0.0532 (4) | 0.4327 (3) | 0.19200 (17) | 0.0380 (5) | |
H5A | −0.0207 | 0.5236 | 0.1549 | 0.046* | |
H5B | 0.0990 | 0.3559 | 0.1996 | 0.046* | |
C6 | −0.2056 (4) | 0.3619 (3) | 0.13117 (17) | 0.0381 (5) | |
C7 | −0.0992 (4) | 0.2813 (3) | 0.03227 (17) | 0.0362 (5) | |
C8 | 0.1421 (5) | 0.2061 (3) | 0.01519 (19) | 0.0486 (6) | |
H8 | 0.2468 | 0.2110 | 0.0641 | 0.058* | |
C9 | 0.2278 (5) | 0.1233 (3) | −0.0747 (2) | 0.0590 (7) | |
H9 | 0.3893 | 0.0702 | −0.0851 | 0.071* | |
C10 | 0.0767 (6) | 0.1189 (3) | −0.1484 (2) | 0.0559 (7) | |
H10 | 0.1351 | 0.0624 | −0.2084 | 0.067* | |
C11 | −0.1623 (6) | 0.1983 (3) | −0.1336 (2) | 0.0568 (7) | |
H11 | −0.2642 | 0.1982 | −0.1847 | 0.068* | |
C12 | −0.2505 (5) | 0.2778 (3) | −0.04346 (19) | 0.0474 (6) | |
H12 | −0.4127 | 0.3294 | −0.0333 | 0.057* | |
C13 | 0.5091 (4) | 1.0870 (2) | 0.38208 (16) | 0.0313 (5) |
Atomic displacement parameters (Å2) top
U11 | U22 | U33 | U12 | U13 | U23 | |
Mn1 | 0.0265 (3) | 0.0285 (3) | 0.0394 (3) | −0.00580 (18) | −0.00751 (19) | −0.00897 (19) |
S1 | 0.0356 (3) | 0.0517 (4) | 0.0382 (3) | −0.0148 (3) | −0.0102 (2) | −0.0047 (3) |
O1 | 0.0404 (11) | 0.1060 (16) | 0.0652 (12) | −0.0265 (10) | 0.0052 (9) | −0.0407 (11) |
N1 | 0.0329 (10) | 0.0315 (9) | 0.0342 (10) | −0.0081 (8) | −0.0035 (8) | −0.0083 (7) |
N2 | 0.0329 (10) | 0.0321 (10) | 0.0341 (10) | −0.0103 (8) | 0.0003 (8) | −0.0099 (8) |
N3 | 0.0311 (10) | 0.0399 (11) | 0.0481 (11) | −0.0084 (8) | −0.0102 (9) | −0.0051 (9) |
C1 | 0.0319 (12) | 0.0329 (11) | 0.0370 (12) | −0.0068 (9) | −0.0010 (9) | −0.0070 (9) |
C2 | 0.0317 (12) | 0.0373 (12) | 0.0410 (12) | −0.0047 (10) | −0.0039 (10) | −0.0097 (10) |
C3 | 0.0335 (12) | 0.0328 (12) | 0.0480 (13) | −0.0012 (10) | −0.0031 (10) | −0.0123 (10) |
C4 | 0.0407 (13) | 0.0415 (13) | 0.0410 (13) | −0.0169 (10) | −0.0004 (10) | −0.0160 (10) |
C5 | 0.0396 (13) | 0.0411 (13) | 0.0355 (12) | −0.0141 (10) | −0.0009 (10) | −0.0081 (10) |
C6 | 0.0376 (14) | 0.0385 (12) | 0.0389 (12) | −0.0098 (10) | −0.0042 (10) | −0.0073 (10) |
C7 | 0.0422 (13) | 0.0351 (12) | 0.0344 (12) | −0.0151 (10) | −0.0039 (10) | −0.0043 (9) |
C8 | 0.0463 (15) | 0.0561 (15) | 0.0415 (14) | −0.0084 (12) | −0.0050 (11) | −0.0113 (11) |
C9 | 0.0581 (18) | 0.0602 (17) | 0.0525 (16) | −0.0065 (14) | 0.0066 (14) | −0.0144 (13) |
C10 | 0.083 (2) | 0.0476 (15) | 0.0399 (14) | −0.0246 (15) | 0.0055 (14) | −0.0140 (12) |
C11 | 0.078 (2) | 0.0614 (17) | 0.0407 (15) | −0.0307 (15) | −0.0141 (14) | −0.0092 (12) |
C12 | 0.0465 (15) | 0.0516 (15) | 0.0478 (14) | −0.0162 (12) | −0.0097 (12) | −0.0090 (12) |
C13 | 0.0332 (12) | 0.0249 (10) | 0.0331 (11) | −0.0033 (9) | −0.0007 (10) | −0.0032 (9) |
Geometric parameters (Å, º) top
Mn1—N3i | 2.1958 (18) | C4—C5 | 1.514 (3) |
Mn1—N3ii | 2.1958 (18) | C4—H4A | 0.9700 |
Mn1—N1iii | 2.2089 (16) | C4—H4B | 0.9700 |
Mn1—N1 | 2.2089 (16) | C5—C6 | 1.500 (3) |
Mn1—S1 | 2.7678 (6) | C5—H5A | 0.9700 |
Mn1—S1iii | 2.7678 (6) | C5—H5B | 0.9700 |
S1—C13 | 1.638 (2) | C6—C7 | 1.495 (3) |
O1—C6 | 1.213 (3) | C7—C8 | 1.383 (3) |
N1—C1 | 1.320 (3) | C7—C12 | 1.386 (3) |
N1—C2 | 1.374 (3) | C8—C9 | 1.384 (3) |
N2—C1 | 1.338 (3) | C8—H8 | 0.9300 |
N2—C3 | 1.367 (3) | C9—C10 | 1.365 (4) |
N2—C4 | 1.465 (3) | C9—H9 | 0.9300 |
N3—C13 | 1.158 (3) | C10—C11 | 1.377 (4) |
N3—Mn1iv | 2.1958 (18) | C10—H10 | 0.9300 |
C1—H1 | 0.9300 | C11—C12 | 1.376 (4) |
C2—C3 | 1.347 (3) | C11—H11 | 0.9300 |
C2—H2 | 0.9300 | C12—H12 | 0.9300 |
C3—H3 | 0.9300 | ||
N3i—Mn1—N3ii | 180 | N2—C4—H4A | 109.2 |
N3i—Mn1—N1iii | 90.19 (7) | C5—C4—H4A | 109.2 |
N3ii—Mn1—N1iii | 89.81 (7) | N2—C4—H4B | 109.2 |
N3i—Mn1—N1 | 89.81 (7) | C5—C4—H4B | 109.2 |
N3ii—Mn1—N1 | 90.19 (7) | H4A—C4—H4B | 107.9 |
N1iii—Mn1—N1 | 180 | C6—C5—C4 | 111.32 (19) |
N3i—Mn1—S1 | 89.21 (5) | C6—C5—H5A | 109.4 |
N3ii—Mn1—S1 | 90.79 (5) | C4—C5—H5A | 109.4 |
N1iii—Mn1—S1 | 90.98 (5) | C6—C5—H5B | 109.4 |
N1—Mn1—S1 | 89.02 (5) | C4—C5—H5B | 109.4 |
N3i—Mn1—S1iii | 90.79 (5) | H5A—C5—H5B | 108.0 |
N3ii—Mn1—S1iii | 89.21 (5) | O1—C6—C7 | 120.0 (2) |
N1iii—Mn1—S1iii | 89.02 (5) | O1—C6—C5 | 120.9 (2) |
N1—Mn1—S1iii | 90.98 (5) | C7—C6—C5 | 119.0 (2) |
S1—Mn1—S1iii | 180 | C8—C7—C12 | 119.0 (2) |
C13—S1—Mn1 | 100.17 (8) | C8—C7—C6 | 122.5 (2) |
C1—N1—C2 | 104.72 (17) | C12—C7—C6 | 118.4 (2) |
C1—N1—Mn1 | 129.20 (14) | C7—C8—C9 | 120.0 (2) |
C2—N1—Mn1 | 125.90 (14) | C7—C8—H8 | 120.0 |
C1—N2—C3 | 106.75 (18) | C9—C8—H8 | 120.0 |
C1—N2—C4 | 125.69 (19) | C10—C9—C8 | 120.4 (3) |
C3—N2—C4 | 127.54 (18) | C10—C9—H9 | 119.8 |
C13—N3—Mn1iv | 151.30 (17) | C8—C9—H9 | 119.8 |
N1—C1—N2 | 112.06 (19) | C9—C10—C11 | 119.9 (2) |
N1—C1—H1 | 124.0 | C9—C10—H10 | 120.0 |
N2—C1—H1 | 124.0 | C11—C10—H10 | 120.0 |
C3—C2—N1 | 110.03 (19) | C12—C11—C10 | 120.1 (2) |
C3—C2—H2 | 125.0 | C12—C11—H11 | 119.9 |
N1—C2—H2 | 125.0 | C10—C11—H11 | 119.9 |
C2—C3—N2 | 106.44 (18) | C11—C12—C7 | 120.4 (2) |
C2—C3—H3 | 126.8 | C11—C12—H12 | 119.8 |
N2—C3—H3 | 126.8 | C7—C12—H12 | 119.8 |
N2—C4—C5 | 112.10 (18) | N3—C13—S1 | 178.5 (2) |
N3i—Mn1—S1—C13 | 152.28 (9) | C1—N2—C3—C2 | −0.2 (3) |
N3ii—Mn1—S1—C13 | −27.72 (9) | C4—N2—C3—C2 | −179.0 (2) |
N1iii—Mn1—S1—C13 | 62.10 (8) | C1—N2—C4—C5 | 121.6 (2) |
N1—Mn1—S1—C13 | −117.90 (8) | C3—N2—C4—C5 | −59.8 (3) |
N3i—Mn1—N1—C1 | −12.02 (19) | N2—C4—C5—C6 | −172.45 (19) |
N3ii—Mn1—N1—C1 | 167.98 (19) | C4—C5—C6—O1 | 11.8 (3) |
S1—Mn1—N1—C1 | −101.23 (18) | C4—C5—C6—C7 | −170.1 (2) |
S1iii—Mn1—N1—C1 | 78.77 (18) | O1—C6—C7—C8 | −151.8 (3) |
N3i—Mn1—N1—C2 | 162.25 (18) | C5—C6—C7—C8 | 30.0 (3) |
N3ii—Mn1—N1—C2 | −17.75 (18) | O1—C6—C7—C12 | 25.9 (3) |
S1—Mn1—N1—C2 | 73.04 (17) | C5—C6—C7—C12 | −152.3 (2) |
S1iii—Mn1—N1—C2 | −106.96 (17) | C12—C7—C8—C9 | −2.6 (4) |
C2—N1—C1—N2 | −0.4 (2) | C6—C7—C8—C9 | 175.1 (2) |
Mn1—N1—C1—N2 | 174.85 (14) | C7—C8—C9—C10 | 1.9 (4) |
C3—N2—C1—N1 | 0.4 (3) | C8—C9—C10—C11 | 0.5 (4) |
C4—N2—C1—N1 | 179.22 (19) | C9—C10—C11—C12 | −2.1 (4) |
C1—N1—C2—C3 | 0.2 (2) | C10—C11—C12—C7 | 1.3 (4) |
Mn1—N1—C2—C3 | −175.19 (15) | C8—C7—C12—C11 | 1.0 (4) |
N1—C2—C3—N2 | 0.0 (3) | C6—C7—C12—C11 | −176.8 (2) |
Symmetry codes: (i) x−1, y, z; (ii) −x+1, −y+2, −z+1; (iii) −x, −y+2, −z+1; (iv) x+1, y, z. |