3.17. CRILSQ: Structure factor least-squares refinement 2
| maxhkl | reflection limits to be used in ls refinement |
| twin | twinning operation in reciprocal space |
| constr | linear contraints between parameters |
| noref | shut off refinement of specified parameters |
| CRILSQ | Option | Code | Arg | Def | |
| number of refine cycles | cy | n | 1 | ||
| dispersion | nd | do not apply dispersion | |||
| overall tdp | ov | apply and refine overall tdp | |||
| extinction | ex | apply and refine extinction parameter | |||
| Flack param | ab | apply and refine Flack absolute structure parameter | |||
| occupancy factor | ro | apply and refine occupancy factor | |||
| reflection skip | sk | n | use every n-th reflection | 2 | |
| weighting scheme | wt | n | n = 1 unit weights | 3 | |
| n = 2 weight from bdf | |||||
| n = 3 weight = 1/variance | |||||
| contribute to refl. ls | mr | q | only if w*|dY| < q | ||
| contribute to refl. ls | ml | exclude rcode 2 reflections (included by default) | |||
| shift damping factor | sd | q | 1.0 | ||
| terminate refinement | tc | if convergence reached | |||
| list | li | n | n reflections after last cycle | 99999 | |
| lr | q | poor reflections if w*|dY| > q | |||
| lm | matrix and vector after last cycle | ||||
| lc | q | correlation matrix for elements > q | |||
| punch | pc | parameter lines to .pch file | |||
| save | sm | correlation matrix to .cmx file |
| maxhkl | 1-3 | max |h|, |k|, |l|in refinement process | from bdf (see ADDREF) |
| 4 | min value of sin( ) applied | from bdf (see ADDREF) | |
| 5 | max value of sin() applied | from bdf (see ADDREF) |
| twin | 1-9 | matrix of symmetry operation in reciprocal space coded as: | |
| m11 m12 m13 m21 m22 m23 m31 m32 m33 | |||
| 10 | number of twin fractions | ||
| 11 | volume ratio of twin fraction 1 | ||
| 12- | volume ratio of twin fraction 2, 3 ... [a] | ||
| Notes: a. A maxmum of 8 fractions are allowed, they should be in sequence and form a closed group (see CRILSQ) | |||
| constr | contraint equation (see CRYLSQ) |
| Embedded blanks are allowed. |
| noref | invariant parameter string (see CRYLSQ) |
| No embedded blanks are allowed. | |
| The general parameters SKF, UOV, EXT, ABS RID and TWI can be shut off | |
| as well as the atom parameters X,Y,Z,U,U11,U22,U33,U12,U13,U23,UIJ and POP. |