Table 2. Comparison of the S-FFT and S-TF phase refinement algorithms for different compounds (data resolution limit in the 0.85–1.04 Å d spacing interval).

As expected, both S-FFT and S-TF algorithms yield similar success ratios, although S-TF is much more efficient in computing time (for small molecules).

Code	Unit-cell content	Space group	No. of refined phases	No. of solutions S-FFT/S-TF	No. of trials (cycles)
PGE2a	C20H32O5	P1	161	21/25	25 (11–37)
MBH2b	C45H72O9	P1	580	24/24	25 (15–70)
TVALc	C108H180N12O36	P1	1043	23/25	25 (19–54)
NEWQBd	C96H80N8O20	as P1	663	24/25	25 (21–60)
GOLDMAN2e	C224H128	Cc	607	25/25	25 (16–45)
BHATf	C20H16N20O36F8	Pc	285	11/16	25 (24–49)
HOV1g	Pr56Ni32Si36	C2/m as Cm	518	22/25	25 (14–67)
MUNICH1h	C160H128	C2	352	2/2	50 (18–55)
BIHi	C56B36H152O12N4S8	P21/c as Pc	661	25/25	25 (10–20)
CORTISONj	C84H112O20	P212121	247	6/14	50 (17–47)
BNAk	C40B36H100O12S8Na4	Pnma, P212121	303	5/7	25 (9–12)
WINTER2l	C110H178N22O32Cl12	P21	1045	6/1	25 (30–53)
TOTCm	C198H216O36	P61	301	20/25	25 (17–51)
TUR10n	C180H288O24	P6322	160	6/8	50 (20 fixed)
BEDo	C208H208N32O32	I4	285	8/8	25 (18–50)
ALFA1p	C328O110N65H500	P1	3772	3/†	360 (88–179)

References: (a) DeTitta et al. (1980 ▶); (b) Poyser et al. (1986 ▶); (c) Smith et al. (1975 ▶); (d) Grigg et al. (1978 ▶); (e) Irngartinger et al. (1981 ▶); (f) Bhat & Ammon (1990 ▶); (g) Hovestreydt et al. (1983 ▶); (h) Szeimies-Seebach et al. (1978 ▶); (i) Teixidor et al. (1991 ▶); (j) Declercq et al. (1972 ▶); (k) Teixidor et al. (1990 ▶); (l) Butters et al. (1981 ▶); (m) Williams & Lawton (1975 ▶); (n) Braekman et al. (1981 ▶); (o) Sheldrick et al. (1978 ▶); (p) Privé et al. (1999 ▶).

^†The S-TF refinement with the same control parameters was not carried out due to the large number of triplets generated.