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. 2020 Apr 30;76(Pt 5):747–751. doi: 10.1107/S2056989020005770

Table 5. Experimental details.

Crystal data
Chemical formula [Mn(C3H7NO)4(H2O)2][Cu5(C7H4NO3)4]·C3H7NO
M r 1374.60
Crystal system, space group Monoclinic, P21/n
Temperature (K) 100
a, b, c (Å) 19.0669 (9), 14.2943 (6), 19.3450 (8)
β (°) 95.1476 (18)
V3) 5251.2 (4)
Z 4
Radiation type Mo Kα
μ (mm−1) 2.30
Crystal size (mm) 0.45 × 0.41 × 0.25
 
Data collection
Diffractometer Bruker AXS D8 Quest CMOS diffractometer
Absorption correction Multi-scan (SADABS2016/2; Krause et al., 2015)
T min, T max 0.582, 0.748
No. of measured, independent and observed [I > 2σ(I)] reflections 87027, 28700, 18767
R int 0.043
(sin θ/λ)max−1) 0.879
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.065, 0.143, 1.07
No. of reflections 28700
No. of parameters 1153
No. of restraints 1810
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å−3) 2.44, −2.18

Computer programs: APEX3 and SAINT(Bruker, 2016), SHELXS97 (Sheldrick, 2008), SHELXL2018/1 (Sheldrick, 2015), SHELXLE Rev859 (Hübschle et al., 2011), Mercury (Macrae et al., 2020) and publCIF (Westrip, 2010).