FOURIER DIFFERENCE SYNTHESIS SHOWING CLEARLY THE LACKING Al ATOM
DIFFERENCE MAP 1 FOR beta-BaAlF5 P21/n
MAXIMUM = 226.63, MINIMUM = -70.89
MULTIPLIED BY 1046.4290 (SCAN 2)
ATOM HEIGHT X/A Y/B Z/C S.O.F. MOLECULE ELEVATION
1 Q1 .2417 .5182 .1196 1.0000 1 4.80
2 Q2 .7558 .7280 -.0249 1.0000 1 4.03
3 Q3 .4417 .6002 .3491 1.0000 1 3.18
4 Q4 .5591 .6612 .6511 1.0000 1 1.30
5 Q5 .2756 .5393 .7395 1.0000 1 1.76
6 Q6 .5074 .6143 .0133 1.0000 1 4.70
7 Q7 .5401 .8434 .0861 1.0000 1 1.51
8 Q8 1.2070 .6963 .1855 1.0000 1 4.56
9 Q9 -.0589 .5956 .2856 1.0000 1 2.31
10 Q10 .2310 .4521 .4443 1.0000 1 4.13
11 Q11 .0252 .6167 -.0426 1.0000 1 3.76
12 AL1 .2319 .6074 .1504 1.0000 1 3.49
13 Q14 1.2330 .7891 -.1402 1.0000 1 4.94
14 Q 1 227. .2484 .3619 .5294 1.0000 1 4.94
15 Q 2 227. .7516 .6381 .4706 ** .000 FROM 14
16 Q 3 208. .7486 .1207 .0239 ** .342 FROM 14
17 Q 4 208. .2514 .8793 .9761 ** .342 FROM 14
18 Q 5 77. .7002 .6477 .8473 1.0000 1 .91
19 Q 6 77. .2998 .3523 .1527 ** .000 FROM 18
20 Q 7 73. -.2205 .6367 .1011 1.0000 1 2.24
21 Q 8 73. .7795 .6367 .1011 ** .000 FROM 20
22 Q 9 71. .7994 .1271 .6715 ** .427 FROM 18
23 Q 10 71. .2006 .8729 .3285 ** .427 FROM 18
24 Q 11 65. .8650 .6178 .7404 1.0000 1 2.18
25 Q 12 65. .3650 .8822 .2404 ** .000 FROM 24
26 Q 13 64. .0369 .5201 .4036 1.0000 1 2.97
BONDS (INCLUDING SYMMETRY RELATED ATOMS)
1- 3 2.55 3- 4 2.62 4- 5 2.89 1- 5 2.89 1- 6 2.48 3- 6 2.59 5- 6 2.77
2- 6 2.59 2- 7 2.67 4- 7 2.55 5- 7 2.82 2- 8 2.65 3- 8 2.53 6- 8 2.61
2- 8 2.83 4- 8 2.90 1- 9 2.54 3- 9 2.64 7- 9 2.60 8- 9 2.53 5- 9 2.87
1- 10 2.78 5- 10 2.81 3- 10 2.47 4- 10 2.58 7- 10 2.55 9- 10 2.44 1- 11 2.52
5- 11 2.62 6- 11 2.50 8- 11 2.48 9- 11 2.57 2- 11 2.59 1- 12 1.76 3- 12 1.82
6- 12 1.80 8- 12 1.77 9- 12 1.86 11- 12 1.78 2- 13 2.90 3- 13 2.63 4- 13 2.60
7- 13 2.52 8- 13 2.84 9- 13 2.57 10- 14 1.88 3- 14 1.95 4- 14 1.78 7- 14 1.73
9- 14 1.93 13- 14 1.65 4- 18 1.65 6- 18 1.76 11- 18 1.94 2- 18 1.86 11- 20 1.75
6- 20 1.59 9- 20 1.79 2- 20 2.03 4- 24 1.89 7- 24 1.68 18- 24 1.33 10- 24 2.00