The starting information that is normally known before starting the Structure refinement:
FACE 2 0 0 0.12000 FACE -2 0 0 0.12000 FACE 0 2 0 0.12000 FACE 0 -2 0 0.12000 FACE 0 0 2 0.05200 FACE 0 0 -2 0.05200
i n Cs 0.11728 0.24161 0.40994 1 Cs1 i 0.01 i n Ti 0.75000 0.25000 0.50000 1 Ti1 i 0.01 i n Si 0.49775 0.26886 0.35315 1 Si1 i 0.01 i n Si 0.32427 0.57048 0.33326 1 Si2 i 0.01 i n Si 0.34527 0.75968 0.35567 1 Si3 i 0.01 i n O 0.38140 0.23510 0.33055 1 O1 i 0.01 i n O 0.69838 0.05116 0.55721 1 O2 i 0.01 i n O 0.60763 0.31049 0.23030 1 O3 i 0.01 i n O 0.24664 0.53771 0.23030 1 O4 i 0.01 i n O 0.50000 0.24996 0.25000 1 O5 i 0.01 i n O 0.73618 0.42402 0.59014 1 O6 i 0.01 i n O 0.41875 0.43582 0.34859 1 O7 i 0.01 i n O 0.45180 0.07945 0.37183 1 O8 i 0.01
run-time error M6103: MATH - floating-point error: divide by zeroYou most like input an incorrect option. The "last line" flag is especially vunerable to this. If this occurs to you, run sxtldata again and when prompted with:
Histogram 1 is single crystal constant wave length Shall we replace it? (<Y>,N) >Select Yes and have another go. It does not start from scratch but from where you were reading in the HKL file.
Lattice constants 13.3860 7.4230 15.1340 angles 90.00 107.71 90.00 Orientation angles .00 .00 .00 Is this correct? (<Y>,N) >y What radiation was used? (Cu,Mo,Other) >Mo <sigma(I)>/<I> = .019 SXTLDATA run ended successfully
Give atom editing command (<?>,$,C,D,E,F,I,K,L,M,S,T,U,V,X,+,-,*,/) >l SER TYPE X Y Z FRAC NAME UISO CODE STSYM MULT FXU 1 CS .11728 .24161 .40994 1.00000 Cs1 .01000 I XU 1 8 000 2 TI .75000 .25000 .50000 1.00000 Ti1 .01000 I XU -1 4 000 3 SI .49775 .26886 .35315 1.00000 Si1 .01000 I XU 1 8 000 4 SI .32427 .57048 .33326 1.00000 Si2 .01000 I XU 1 8 000 5 SI .34527 .75968 .35567 1.00000 Si3 .01000 I XU 1 8 000 6 O .38140 .23510 .33055 1.00000 O1 .01000 I XU 1 8 000 7 O .69838 .05116 .55721 1.00000 O2 .01000 I XU 1 8 000 8 O .60763 .31049 .23030 1.00000 O3 .01000 I XU 1 8 000 9 O .24664 .53771 .23030 1.00000 O4 .01000 I XU 1 8 000 10 O .50000 .24996 .25000 1.00000 O5 .01000 I XU 2(010) 4 000 11 O .73618 .42402 .59014 1.00000 O6 .01000 I XU 1 8 000 12 O .41875 .43582 .34859 1.00000 O7 .01000 I XU 1 8 000 13 O .45180 .07945 .37183 1.00000 O8 .01000 I XU 1 8 000 Phase No. 1; Phase has 13 atoms; Title: cstisilicate Give atom editing command (<?>,$,C,D,E,F,I,K,L,M,S,T,U,V,X,+,-,*,/) >
SER TYPE X Y Z FRAC NAME UISO CODE STSYM MULT FXU 1 CS .11728 .24161 .40994 1.00000 Cs1 .01000 I 1 8 077 2 TI .75000 .25000 .50000 1.00000 Ti1 .01000 I -1 4 077 3 SI .49775 .26886 .35315 1.00000 Si1 .01000 I 1 8 077 4 SI .32427 .57048 .33326 1.00000 Si2 .01000 I 1 8 077 5 SI .34527 .75968 .35567 1.00000 Si3 .01000 I 1 8 077 6 O .38140 .23510 .33055 1.00000 O1 .01000 I 1 8 077 7 O .69838 .05116 .55721 1.00000 O2 .01000 I 1 8 077 8 O .60763 .31049 .23030 1.00000 O3 .01000 I 1 8 077 9 O .24664 .53771 .23030 1.00000 O4 .01000 I 1 8 077 10 O .50000 .24996 .25000 1.00000 O5 .01000 I 2(010) 4 077 11 O .73618 .42402 .59014 1.00000 O6 .01000 I 1 8 077 12 O .41875 .43582 .34859 1.00000 O7 .01000 I 1 8 077 13 O .45180 .07945 .37183 1.00000 O8 .01000 I 1 8 077 Phase No. 1; Phase has 13 atoms; Title: cstisilicate
SER TYPE X Y Z FRAC NAME UISO CODE STSYM MULT FXU 1 CS .11721 .24465 .40994 1.00000 Cs1 A XU 1 8 000 U11,U22,U33,U12,U13,U23 = .02662 .02662 .02662 .00000 .00810 .00000 2 TI .75000 .25000 .50000 1.00000 Ti1 A XU -1 4 000 U11,U22,U33,U12,U13,U23 = .00748 .00748 .00748 .00000 .00227 .00000 3 SI .49789 .26755 .35435 1.00000 Si1 .01019 I XU 1 8 000 4 SI .32590 .56302 .33806 1.00000 Si2 .01488 I XU 1 8 000 5 SI .38018 .75933 .32898 1.00000 Si3 .08248 I XU 1 8 000 6 O .34209 .21094 .33470 1.00000 O1 .06893 I XU 1 8 000 7 O .70177 .04815 .55685 1.00000 O2 .02707 I XU 1 8 000 8 O .58911 .28363 .43970 1.00000 O3 -.08294 I XU 1 8 000 9 O .23896 .51806 .22767 1.00000 O4 .07698 I XU 1 8 000 10 O .50000 .28801 .25000 1.00000 O5 .03258 I XU 2(010) 4 000 11 O .72999 .43235 .58513 1.00000 O6 .01350 I XU 1 8 000 12 O .41875 .41217 .36522 1.00000 O7 .05243 I XU 1 8 000 13 O .44281 .07473 .35961 1.00000 O8 .07660 I XU 1 8 000 Phase No. 1; Phase has 13 atoms; Title: cstisilicate Give atom editing command
Current extinction type: Primary extinction Value = 1.0000E-10 Refine(Y) Damp flag = 0 Gaussian model used