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. 2023 Nov 30;79(Pt 12):1223–1227. doi: 10.1107/S205698902301023X

Table 2. Experimental details.

Crystal data
Chemical formula [Bi2O2(OH)](NO3)
M r 528.98
Crystal system, space group Orthorhombic, P n a21
Temperature (K) 100
a, b, c (Å) 5.3854 (13), 5.3676 (13), 17.051 (4)
V3) 492.9 (2)
Z 4
Radiation type Mo Kα
μ (mm−1) 71.27
Crystal size (mm) 0.09 × 0.08 × 0.01
 
Data collection
Diffractometer Bruker APEXII CCD
Absorption correction Numerical (HABITUS; Herrendorf, 1997)
T min, T max 0.017, 0.524
No. of measured, independent and observed [I > 2σ(I)] reflections 9853, 2798, 2407
R int 0.062
(sin θ/λ)max−1) 0.881
 
Refinement
R[F 2 > 2σ(F 2)], wR(F 2), S 0.030, 0.057, 0.98
No. of reflections 2798
No. of parameters 48
No. of restraints 1
H-atom treatment H-atom parameters not defined
Δρmax, Δρmin (e Å−3) 3.13, −3.61
Absolute structure Twinning involves inversion, so Flack parameter cannot be determined

Computer programs: APEX3 and SAINT (Bruker, 2016), SHELXT (Sheldrick, 2015a ), SHELXL2018/3 (Sheldrick, 2015b ), ATOMS (Dowty, 2005) and publCIF (Westrip, 2010).