Answer: P21/a Refinement
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Bond lengths
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Refinement with the group P21/a
Remark: instead of P21/b,
refinement is done with P21/a group,
with a and b cell parameters exchanged, as well as
x and y coordinates for all the atoms.
| Step | Circles | Rwp | Scale (refined) | Other parameters refined (values after the refinement) |
| 1. | 5 | 23.285 | 2.6513 | - |
| 2. | 5 | 20.208 | 2.6872 | CELL PARAMETERS (a, b, c) = 8.414592 6.928028 5.369398 ZEROPOINT = .07538 |
| 3. | 2 | 19.791 | 2.6943 | PEAK SHAPE PARAMETERS Gam0 = .478894 Gam1 = -.013177 Gam2 = .000043 |
| 4. | 6 | 15.300 | 2.8196 | HALFWIDTH PARAMETERS U = .049507 V = -.011791 W = .174314 PEAK SHAPE PARAMETERS Gam0 = .210966 Gam1 = -.003254 Gam2 = .000034 |
| 5. | 6 | 14.611 | 2.8371 | CELL PARAMETERS (a, b, c) = 8.418895 6.928234 5.370432 ZEROPOINT = .08877 HALFWIDTH PARAMETERS U = .014598 V = .034173 W = .161841 PEAK SHAPE PARAMETERS Gam0 = .255449 Gam1 = -.004404 Gam2 = .000043 |
| 6. | 5 | 14.570 | 2.8341 | (Pb (z): 0.250->0.251 PB (x, y, z) .18985 .16850 .25589 |
| 7. | 6 | 14.337 | 2.8361 | (S (z): 0.750->0.751 S (x, y, z) .43376 .18219 .74817 |
| 8. | 6 | 14.209 | 2.8444 | O3 (x, y, z) .42334 .31354 .96468 O4 (x, y, z) .41357 .30173 .51565 |
| 9. | 6 | 14.076 | 2.8541 | (O1 (z): 0.750->0.751 (O2 (z): 0.750->0.751 O1 (x, y, z) .59215 .09442 .75834 O2 (x, y, z) .30696 .03970 .76479 |
| 10. | 5 | 14.050 | 2.8541 | PB (x, y, z) .18974 .16849 .25413 S (x, y, z) .43285 .18089 .75074 O1 (x, y, z) .59226 .09480 .76041 O2 (x, y, z) .30687 .03988 .76697 O3 (x, y, z) .42386 .31379 .96822 O4 (x, y, z) .41384 .30151 .51945 |
| 11. | 3 | 13.923 | 2.7343 | PB (B) .4294 S (B) .4618 O1 (B) .6253 O2 (B) .5331 O3 (B) .4983 O4 (B) .3341 |
| 12. | 3 | 13.891 | 2.7372 | HALFWIDTH PARAMETERS U = .005242 V = .033105 W = .167039 PEAK SHAPE PARAMETERS Gam0 = .248808 Gam1 = -.005970 Gam2 = .000060 |
| 13. | 7 | 8.755 | 2.7902 | CELL PARAMETERS (a, b, c, alpha) = 8.418722 6.928384 5.370603 90.224110 ZEROPOINT = .08971 HALFWIDTH PARAMETERS U = .043374 V = -.137423 W = .211690 PEAK SHAPE PARAMETERS Gam0 = .172420 Gam1 = -.001826 Gam2 = .000029 |
| 14. | 10 | 7.223 | 2.7962 | PB (x, y, z) .18926 .16814 .24976 S (x, y, z) .43494 .18206 .75162 O1 (x, y, z) .59253 .09423 .74918 O2 (x, y, z) .30611 .04034 .74778 O3 (x, y, z) .41919 .30596 .97322 O4 (x, y, z) .41812 .30935 .52583 CELL PARAMETERS (a, b, c, alpha) = 8.418829 6.928360 5.371164 90.233920 ZEROPOINT = .09131 HALFWIDTH PARAMETERS U = .043000 V = -.140000 W = .210000 PEAK SHAPE PARAMETERS Gam0 = .172400 Gam1 = -.001830 Gam2 = .000030 |
| 15. | 7 | 7.218 | 2.7968 | CELL PARAMETERS (a, b, c, alpha) = 8.418833 6.928361 5.371167 90.234100 ZEROPOINT = .09140 HALFWIDTH PARAMETERS U = .043251 V = -.141125 W = .210923 PEAK SHAPE PARAMETERS Gam0 = .236749 Gam1 = -.003468 Gam2 = .000039 |
| 16. | 7 | 6.998 | 2.7078 | PB (B) .1950 S (B) .3341 O1 (B) .6028 O2 (B) .5094 O3 (B) .4671 O4 (B) .4051 CELL PARAMETERS (a, b, c, alpha) = 8.418879 6.928344 5.371176 90.234380 ZEROPOINT = .09137 |
| 17. | 7 | 6.986 | 2.7042 | - |
| 18. | 7 | 6.986 | 2.7050 | CELL PARAMETERS (a, b, c, alpha) = 8.418874 6.928350 5.371174 90.234560 ZEROPOINT = .09135 HALFWIDTH PARAMETERS U = .042709 V = -.141471 W = .212261 PEAK SHAPE PARAMETERS Gam0 = .188652 Gam1 = -.003199 Gam2 = .000042 |
| 19. | 10 | 6.966 | 2.7052 | PB (x, y, z) .18921 .16834 .24962 S (x, y, z) .43512 .18334 .75060 O1 (x, y, z) .59215 .09402 .74885 O2 (x, y, z) .30588 .04089 .74724 O3 (x, y, z) .41927 .30601 .97330 O4 (x, y, z) .41791 .30901 .52556 CELL PARAMETERS (a, b, c, alpha) = 8.418872 6.928349 5.371171 90.234400 ZEROPOINT = .09131 HALFWIDTH PARAMETERS U = .042341 V = -.140808 W = .212053 PEAK SHAPE PARAMETERS Gam0 = .192460 Gam1 = -.003324 Gam2 = .000043 |
| 20. | 6 | 6.961 | 2.689 | PB (B) .1604 S (B) .3173 O1 (B) .6128 O2 (B) .4891 O3 (B) .4456 O4 (B) .4198 CELL PARAMETERS (a, b, c, alpha) = 8.418879 6.928352 5.371180 90.234570 ZEROPOINT = .09133 HALFWIDTH PARAMETERS U = .042190 V = -.140721 W = .212245 PEAK SHAPE PARAMETERS Gam0 = .184260 Gam1 = -.003304 Gam2 = .000044 |
| 21. | 10 | 6.959 | 2.6892 | PB (x, y, z, B) .18919 .16844 .24959 .1561 S (x, y, z, B) .43515 .18362 .75026 .3154 O1 (x, y, z, B) .59208 .09397 .74882 .6234 O2 (x, y, z, B) .30580 .04101 .74708 .4856 O3 (x, y, z, B) .41928 .30598 .97335 .4429 O4 (x, y, z, B) .41785 .30901 .52551 .4299 CELL PARAMETERS (a, b, c, alpha) = 8.418880 6.928352 5.371180 90.234550 ZEROPOINT = .09132 HALFWIDTH PARAMETERS U = .042061 V = -.140430 W = .212165 PEAK SHAPE PARAMETERS Gam0 = .185816 Gam1 = -.003358 Gam2 = .000044 |
Parameters for this structure are given in the next two tables:
| Atom | Atom | Distance (in angstroms) |
| S | O1 | 1.460 |
| S | O2 | 1.470 |
| S | O3 | 1.474 |
| S | O4 | 1.494 |
| Atom | Atom | Atom | Angle (in degrees) |
| O1 | S | O2 | 112.6 |
| O1 | S | O3 | 109.5 |
| O1 | S | O4 | 109.2 |
| O2 | S | O3 | 109.0 |
| O2 | S | O4 | 108.2 |
| O3 | S | O4 | 108.3 |
and the final plot is:
