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. 2015 Mar 14;71(Pt 4):360–362. doi: 10.1107/S2056989015004338

Table 2. Experimental details.

Crystal data
Chemical formula [Cu2(OH)2(C12H8N2)2(H2O)2](C12H6O4)6H2O
M r 879.80
Crystal system, space group Monoclinic, P21/c
Temperature (K) 298
a, b, c () 9.3626(16), 10.5812(18), 18.648(3)
() 100.961(3)
V (3) 1813.7(5)
Z 2
Radiation type Mo K
(mm1) 1.25
Crystal size (mm) 0.32 0.14 0.13
 
Data collection
Diffractometer Bruker SMART APEX CCD
Absorption correction Multi-scan (SADABS; Bruker, 2012)
T min, T max 0.691, 0.858
No. of measured, independent and observed [I > 2(I)] reflections 12102, 4168, 3164
R int 0.040
(sin /)max (1) 0.651
 
Refinement
R[F 2 > 2(F 2)], wR(F 2), S 0.037, 0.087, 1.03
No. of reflections 4168
No. of parameters 280
No. of restraints 36
H-atom treatment H atoms treated by a mixture of independent and constrained refinement
max, min (e 3) 0.41, 0.30

Computer programs: APEX2 and SAINT (Bruker, 2012), SHELXS2012 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), XP in SHELXTL (Sheldrick, 2008) and CIFTAB (Sheldrick, 2013).