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. 2015 Jul 8;71(Pt 8):890–894. doi: 10.1107/S2056989015012384

Table 4. Experimental details.

Crystal data
Chemical formula [Cd2(C8H6NO4)2(NO3)2(C10H8N2)2]CH4O
M r 1053.50
Crystal system, space group Triclinic, P Inline graphic
Temperature (K) 295
a, b, c () 8.4096(5), 10.9626(6), 11.5056(4)
, , () 71.241(4), 86.537(4), 86.803(5)
V (3) 1001.79(9)
Z 1
Radiation type Mo K
(mm1) 1.14
Crystal size (mm) 0.36 0.14 0.10
 
Data collection
Diffractometer Oxford Diffraction Gemini CCD S Ultra
Absorption correction Multi-scan (CrysAlis PRO; Oxford Diffraction, 2009)
No. of measured, independent and observed [I > 2(I)] reflections 21744, 4819, 4155
R int 0.057
(sin /)max (1) 0.684
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.036, 0.092, 1.01
No. of reflections 4819
No. of parameters 298
No. of restraints 4
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 1.07, 0.74

Computer programs: CrysAlis PRO (Oxford Diffraction, 2009), SHELXS97 and SHELXTL (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009).