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. 2016 Apr 26;72(Pt 5):724–729. doi: 10.1107/S2056989016006605

Table 4. Experimental details.

Crystal data
Chemical formula (CH6N3)[Mn(C2O4)Cl(H2O)]·H2O
M r 274.53
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 298
a, b, c (Å) 6.740 (5), 7.514 (7), 9.810 (2)
α, β, γ (°) 84.46 (3), 78.15 (4), 88.57 (6)
V3) 484.0 (6)
Z 2
Radiation type Mo Kα
μ (mm−1) 1.65
Crystal size (mm) 0.50 × 0.43 × 0.34
 
Data collection
Diffractometer Enraf–Nonius CAD-4
Absorption correction ψ scan (North et al., 1968)
T min, T max 0.551, 0.718
No. of measured, independent and observed [I > 2σ(I)] reflections 4226, 2114, 2018
R int 0.016
(sin θ/λ)max−1) 0.638
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.024, 0.065, 1.10
No. of reflections 2114
No. of parameters 155
No. of restraints 11
H-atom treatment H-atom parameters not refined
Δρmax, Δρmin (e Å−3) 0.39, −0.30

Computer programs: CAD-4 EXPRESS (Duisenberg, 1992), XCAD4 (Harms & Wocadlo, 1995), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), DIAMOND (Brandenburg, 2006), WinGX (Farrugia, 2012) and publCIF (Westrip, 2010).