Data selected for autocalibration, to be entered in the ERACEL program :
Na/COO 0 10 1.54056 0.0 0 1 5.20 3.71 3.49 90. 90. 90. 1 1 1 0 0 0 1 0 0 16.940 0 1 0 23.965 0 0 1 25.523 2 0 0 34.366 0 2 0 49.157 0 0 2 52.518 0 3 0 77.249 0 0 0
Result :
PROGRAMME *** CELREF *** (J.LAUGIER & A.FILHOL 10/78) ------------------------------------------------------------------------ Na/COO
------------------------------------------------------------------------
NOMBRE D'OBSERVATIONS : 7
NOMBRE MAX. D'ITERATIONS : 10
CONTRAINTES D'AFFINEMENT : NO
VALEURS INITIALES :
ZERO LAMBDA A B C ALPHA BETA GAMMA
1. 0. 1. 1. 1. 0. 0. 0.
.000 1.54056 5.2000 3.7100 3.4900 90.000 90.000 90.000
MAILLE RECIPR. : .19231 .26954 .28653 90.000 90.000 90.000
VOLUME (A**3) : 67.329
NOMBRE DE PARAMETRES INDEPENDANTS : 4
0VALEURS FINALES : (ECARTS TYPE : 2EME LIGNE)
### RAPPEL ### LES CONTRAINTES D'AFFINEMENT AGISSENT SUR LES
PARAMETRES RECIPROQUES ET NON SUR LES PAPARAMETRES DIRECTS
ZERO LAMBDA A B C ALPHA BETA GAMMA
-.038 1.54056 5.2042 3.6988 3.4773 90.000 90.000 90.000
.003 .0000 .0014 .0004 .0006 .000 .000 .000
0MAILLE RECIPR. : .19215 .27036 .28758 90.000 90.000 90.000
VOLUME (A**3) : 66.937
0 H K L TH(OBS) TH-ZERO TH(CALC) DIFF.
1 0 0 8.470 8.508 8.512 -.004
0 1 0 11.983 12.020 12.020 .000
0 0 1 12.762 12.799 12.798 .001
2 0 0 17.183 17.221 17.219 .002
0 2 0 24.579 24.616 24.614 .002
0 0 2 26.259 26.297 26.297 -.001
0 3 0 38.625 38.662 38.664 -.002
0SQRT(SUM(TH O-C)**2)/(NREF-NPAR))*1000 = .0548
FACTEUR R : .0001
0 H K L D(OBS) D(CALC)
1 0 0 5.2066 5.2042
0 1 0 3.6987 3.6988
0 0 1 3.4770 3.4773
2 0 0 2.6018 2.6021
0 2 0 1.8492 1.8494
0 0 2 1.7387 1.7387
0 3 0 1.2330 1.2329