DetDirax Example

Several datasets on several similar crystals were collected on ESRF beamline ID23-1 on 8-oct-2013.
The expected cell parameters are 60 60 310 90 90 90
A simple peak search, followed by indexing gave solutions close to the expected values.
Integration of the intensities was not a problem, but the intensities did not follow the tetragonal symmetry. Even in P1 or P-1 the R values were very, very high.

Is the impact position of the primary beam good enough?

Probably not, but how to find the the correct position? Run detdirax to search the best detector offset. Every run is started with no offset, although the image headers contain offset information.
The red dot in each image marks the 0,0 offset and the green dot the offset with the highest number of fitting reflections

code	nrefl	header									detdirax
code	nrefl	hor	ver	nfit	a	b	c	α	β	γ	hor	ver	nfit	a	b	c	α	β	γ
314-3	453	-1.78	0.65	203 45%	57.195	62.051	322.967	90.63 0.63	90.62 0.62	86.32 3.68	-3.0	1.5	439 97%	59.442	59.446	322.849	90.02 0.02	89.91 0.09	89.98 0.02
314-5	489	-1.99	0.61	356 73%	58.912	59.031	318.730	91.01 1.01	90.91 0.91	93.02 3.02	-3.1	1.3	486	59.572	59.783	319.755	90.07 0.07	90.12 0.12	90.46 0.46
314-6	978	-1.92	0.62	301 31%	57.057	60.616	322.509	94.48 4.48	89.47 0.53	85.87 4.13	-3.1	1.4	680 70%	59.311	59.455	313.878	89.68 0.32	90.13 0.13	89.94 0.06
314-7	516	-1.78	225 44%	0.65	57.021	62.337	312.115	89.85 0.15	89.20 0.80	86.22 3.78	-3.1	1.6	503 97%	59.242	59.663	312.271	90.10 0.10	89.94 0.06	89.54 0.46
315-1	542	-1.85	0.63	271 50%	57.984	61.641	315.454	91.43 1.43	89.38 0.62	93.38 3.38	-3.0	1.5	531 98%	59.902	59.946	314.275	90.16 0.16	89.96 0.04	89.96 0.04
315-2	544	-1.85	0.63	276 51%	58.474	61.541	315.804	90.43 0.43	90.45 0.45	94.81 4.81	-3.0	1.5	544 100%	59.562	59.697	313.542	90.02 0.02	90.06 0.06	90.04 0.04
315-3	539	-1.78	0.65	260 48%	58.749	62.562	320.277	86.50 3.50	92.41 2.41	94.33 4.33	-3.0	1.5	539 100%	59.736	59.871	313.577	89.93 0.07	90.01 0.01	90.03 0.03
315-4	502	-1.92	0.62	218 43%	59.729	60.433	312.97	91.52 1.52	90.68 0.68	95.49 5.49	-3.0	1.5	482 96%	59.657	59.847	314.607	90.03 0.03	90.33 0.33	89.92 0.08
315-7	204	-1.78	0.65	59 29%	57.489	63.229	304.302	87.13 2.87	92.48 2.48	83.67 6.33	-3.0	1.5	165 81%	60.584	60.770	306.554	89.88 0.12	90.03 0.03	90.02 0.02
315-8	489	-1.78	0.65	415 85%	59.337	59.649	312.058	89.35 0.65	89.92 0.08	92.64 2.64	-3.0	1.5	462 94%	59.554	59.586	312.161	89.96 0.04	90.04 0.04	89.82 0.18
440-1	235	-1.64	0.68	53 23%	57.889	62.688	320.866	91.63 1.63	89.13 0.87	94.77 4.77	-2.9	1.5	220 94%	59.790	60.206	319.103	89.68 0.32	89.74 0.26	90.16 0.16
440-6	490	-1.78	0.65	202 41%	55.722	62.366	314.664	86.16 3.86	90.76 0.76	87.34 2.64	-3.0	1.5	462 94%	59.248	59.277	309.496	89.98 0.02	90.03 0.03	90.09 0.09
440-7	513	-1.85	0.63	231 45%	56.943	62.227	314.353	91.23 1.23	90.80 0.80	88.68 1.32	-3.0	1.5	485 95%	59.572	59.646	313.686	90.10 0.10	90.06 0.06	90.02 0.02

314-3

peak	hor	ver	a	b	c	α	β	γ	res	H	K	L
A	-5.5	-3.7	59.472	59.312	322.750	89.79	89.47	90.34	0.045	1	-2	11
B	-4.9	-2.4	59.211	59.541	322.777	89.81	89.53	90.91	0.040	1	-2	10
C	-4.3	-1.1	59.401	59.455	322.793	89.91	89.72	90.03	0.031	-1	2	9
D	-3.6	0.2	59.336	59.508	322.722	90.05	90.18	89.90	0.026	-1	2	8
→ E	-3.0	1.5	59.448	59.490	322.750	89.92	90.07	90.04	0.024	-2	-1	7
F	-2.3	2.8	59.567	59.522	322.810	90.08	89.87	90.21	0.027	1	2	-6
G	-1.6	4.0	59.501	59.708	322.862	89.74	89.49	89.44	0.038	-1	2	5
H	-1.0	5.3	59.601	59.711	322.874	89.31	90.33	90.49	0.040	-2	-1	4

314-5

peak	hor	ver	a	b	c	α	β	γ	res	H	K	L
A	x	x	x	x	x	x	x	x	x	x	x	x
→ B	x	x	x	x	x	x	x	x	x	x	x	x
C	x	x	x	x	x	x	x	x	x	x	x	x

314-6

314-7

315-1

315-2

315-3

315-4

315-7

315-8

440-1

440-6

440-7

DetDirax