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. 2018 Nov 30;74(Pt 12):1899–1902. doi: 10.1107/S2056989018016432

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)
V3) 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−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

Computer programs: X-AREA (Stoe, 2008), SHELXS97 (Sheldrick, 2008), SHELXL2014/7 (Sheldrick, 2015), XP in SHELXTL (Sheldrick, 2008), DIAMOND (Brandenburg, 1999) and publCIF (Westrip, 2010).