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. 2022 May 11;78(Pt 3):376–384. doi: 10.1107/S2052520622002700

Table 1. Refinement statistics for α-FOX-7 from spherical (XL) and nonspherical (NoSpherA2) refinements .

Temp(K) No. of reflections [all, >2σ(I)] R 1(F) a XL R 1(F) a NoSpherA2 Δρ XL (e Å−3) Δρ NoSpherA2 (e Å−3)
80 1536, 1414 0.0364 0.0267 0.427 −0.400 0.256 −0.268
100 1536, 1400 0.0368 0.0261 0.481 −0.335 0.216 −0.206
120 1539, 1394 0.0381 0.0279 0.445 −0.340 0.213 −0.224
140 1540, 1389 0.0401 0.0299 0.426 −0.331 0.227 −0.222
164 1542, 1375 0.0400 0.0309 0.362 −0.339 0.228 −0.265
200 1560, 1363 0.0435 0.0334 0.343 −0.304 0.180 −0.186
240 1577, 1340 0.0502 0.0387 0.335 −0.386 0.207 −0.215
280 1576, 1222 0.0692 0.0574 0.616 −0.452 0.486 −0.318
320 1592, 1124 0.0849 0.0774 0.755 −0.472 0.709 −0.426
360 1607, 1029 0.0995 0.0949 0.710 −0.504 0.681 −0.501

Note: (a) R 1(F) = Σ||F o| – |F c||/Σ|F o|.