Hmm - that is pretty confident that the spacegroup for this cell is P2 21
21 (72.61 73.73 147.23 90 90 90 ..)
There are some strong reflections along the "a" axis
*From pointless log*
Lattice unit cell after reindexing: deviation 0.88 degrees
72.61 73.73 147.23 90.00 90.00 90.00
$TABLE: Axial reflections, axis a (lattice frame) rotation axis order 2:
$GRAPHS:I/sigI vs. index, axis a, rotation axis order 2:N:1,4,5:
:I vs. index, axis a, rotation axis order 2:N:1,2:
$$
Index I sigI I/sigI I'/sigI $$ $$
1 3418 163 20.96 20.17
2 6470 219 29.58 28.19
* 3 11743 396 29.64 29.32*
4 14 4 3.84 0.00
* 5 335 12 27.74 27.69*
6 13 4 3.57 1.14
7 130 6 20.55 20.47
8 13 5 2.79 2.13
9 24 7 3.30 2.94
10 114 8 13.86 13.69
11 44 7 6.18 3.94
12 689 29 23.87 23.84
14 150 11 13.61 9.76
* 15 2122 84 25.14 24.78*
16 1362 55 24.57 23.77
17 98 17 5.81 1.61
18 2186 88 24.91 24.75
19 570 27 20.77 18.75
20 593 29 20.54 20.11
21 54 17 3.22 2.49
22 17 13 1.31 1.41
23 10 12 0.84 0.83
24 45 17 2.72 2.71
$$
The output is this - pointless has swapped the order cell dimensions - no
idea why! and adjusted the SG accordingly
* Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
73.7310 147.2260 72.6080 90.0000 90.0000 90.0000=20
* Space group =3D 'P 21 21 2' (number 18)
But pointless works with this cell
Unit Cell: 72.61 73.73 147.23 90.00 90.00 90.00
so one would expect the MR solution to be in SG P2 21 21
Do you have such a solution?
Eleanor
On Wed, 21 Feb 2024 at 18:05, Marco Bravo <mbrav...@ucr.edu> wrote:
>
> https://www.dropbox.com/scl/fi/aqxm6s28mwbvufx5vkt4z/j7pointless.log?rlkey=075kia624ehmtzugnu5n8ymy0&dl=0
>
> Here is a link to the pointless file , thank you for your help!
>
>
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