| Crystal data |
| Chemical formula |
(C7H11N2)2[Mn(NCS)4] |
(C7H11N2)3[Mn(NCS)5] |
|
M
r
|
533.61 |
714.87 |
| Crystal system, space group |
Triclinic, P
|
Monoclinic, P21
|
| Temperature (K) |
170 |
170 |
|
a, b, c (Å) |
8.5079 (4), 10.4356 (5), 14.9899 (7) |
10.8320 (2), 28.1610 (5), 11.3392 (2) |
| α, β, γ (°) |
93.748 (4), 90.464 (4), 112.585 (3) |
90, 90.098 (1), 90 |
|
V (Å3) |
1225.39 (10) |
3458.90 (11) |
|
Z
|
2 |
4 |
| Radiation type |
Mo Kα |
Mo Kα |
| μ (mm−1) |
0.90 |
0.72 |
| Crystal size (mm) |
0.22 × 0.12 × 0.06 |
0.25 × 0.18 × 0.10 |
| |
| Data collection |
| Diffractometer |
Stoe IPDS2 |
Stoe IPDS2 |
| Absorption correction |
Numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▸) |
Numerical (X-SHAPE and X-RED32; Stoe & Cie, 2008 ▸) |
|
T
min, T
max
|
0.593, 0.915 |
0.789, 0.915 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
17932, 5342, 4633 |
45580, 13568, 12684 |
|
R
int
|
0.046 |
0.037 |
| (sin θ/λ)max (Å−1) |
0.639 |
0.617 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.035, 0.098, 1.06 |
0.039, 0.099, 1.05 |
| No. of reflections |
5342 |
13568 |
| No. of parameters |
285 |
789 |
| No. of restraints |
0 |
1 |
| H-atom treatment |
H-atom parameters constrained |
H-atom parameters constrained |
| Δρmax, Δρmin (e Å−3) |
0.31, −0.53 |
0.33, −0.24 |
| Absolute structure |
– |
Refined as an inversion twin |
| Absolute structure parameter |
– |
0.028 (18) |
