Table 1. Crystallographic values for a refinement against the original observed data from Shraddha et al. (2020 ▸) with the ‘OMIT −100’ command, for the reference simulation ‘Sim 1’ and for a simulation with deliberately included systematic error (‘Sim 2’) according to equation (5) (with x = 5) with two different values for the OMIT command.

The command OMIT −100 leaves all negative intensity observations unchanged, while the command OMIT −2 replaces all reflections by .

hkl input data	a	b	wR(F2)	GoF	OMIT
Original	0.0320	1.6958	13.47	1.08	−100
Sim 1	0.0017	0.0047	3.85	1.04	−100
Sim 2	0.0000	13.6794	37.23	1.77	−100
Sim 2	0.0226	8.7552	22.53	1.19	−2†

^†The OMIT default value.