Table 3. Experimental details.
Crystal data | |
Chemical formula | [Mn(NCS)2(C12H9NO)4] |
M r | 903.91 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | 200 |
a, b, c (Å) | 9.1463 (6), 20.9990 (11), 11.2177 (7) |
β (°) | 90.493 (7) |
V (Å3) | 2154.4 (2) |
Z | 2 |
Radiation type | Mo Kα |
μ (mm−1) | 0.46 |
Crystal size (mm) | 0.12 × 0.03 × 0.03 |
Data collection | |
Diffractometer | Stoe IPDS1 |
Absorption correction | Numerical (X-SHAPE and X-RED32; Stoe, 2008 ▸) |
T min, T max | 0.836, 0.989 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 22833, 4717, 3912 |
R int | 0.037 |
(sin θ/λ)max (Å−1) | 0.639 |
Refinement | |
R[F 2 > 2σ(F 2)], wR(F 2), S | 0.040, 0.109, 1.04 |
No. of reflections | 4717 |
No. of parameters | 287 |
H-atom treatment | H-atom parameters constrained |
Δρmax, Δρmin (e Å−3) | 0.48, −0.42 |