Commit 8497227a authored by trappn's avatar trappn
Browse files

Upload New File

parent ce6eee26
TITL ipw201118_2_1_a.res in P1
REM Old TITL ipw201118_2_1 in P1
REM SHELXT solution in P1
REM R1 0.160, Rweak 0.073, Alpha 0.000, Orientation as input
REM Flack x = 0.463 ( 0.012 ) from Parsons' quotients
REM Formula found by SHELXT: C8 O6 Ca2
CELL 1.54184 5.1819 6.4415 9.585 109.547 105.66 90.019
ZERR 4 0.0004 0.0004 0.0009 0.007 0.007 0.006
LATT -1
SFAC C H O Ca Cl Mg N F Na
UNIT 8 16 8 4 1 1 1 1 1
L.S. 10
PLAN 20
BOND $H
list 4
fmap 2
acta
WGHT 0.1
FVAR 16.24064
REM <olex2.extras>
REM <HklSrc "%.\\ipw201118_2_1.hkl">
REM </olex2.extras>
Cl01 5 0.28182 0.61605 0.73331 11.00000 0.01979 0.03479 0.01464 =
0.00663 0.00421 0.00045
Cl02 5 0.04753 0.38729 0.26554 11.00000 0.01868 0.02318 0.01918 =
0.00447 0.00572 0.00614
Na00 9 0.38965 0.76425 0.49941 11.00000 0.01717 0.01541 0.01554 =
0.00195 0.00249 -0.00269
Na1 9 0.38574 0.24185 0.49952 11.00000 0.01738 0.02662 0.01695 =
0.00600 0.00298 0.00113
O005 3 0.04232 0.00799 0.50102 11.00000 0.02426 0.02328 0.01499 =
-0.00088 -0.00121 -0.00280
O006 3 0.70149 0.50506 0.49828 11.00000 0.01338 0.02878 0.02110 =
0.00873 0.00331 -0.00015
O2 3 0.67712 1.09069 0.67722 11.00000 0.01941 0.04067 0.00765 =
0.00231 -0.00333 -0.00367
O1 3 0.50014 -0.08742 0.31836 11.00000 0.01547 0.02151 0.02050 =
0.00801 0.00007 -0.00448
C009 1 0.75370 1.16887 0.82280 11.00000 0.01140 0.04957 0.00393 =
-0.00735 0.00107 -0.00370
C00A 1 0.43379 -0.15607 0.18073 11.00000 0.01221 0.01376 0.03473 =
0.00889 0.00590 0.00292
N00B 7 0.65491 1.07674 0.90644 11.00000 0.06459 0.05043 0.07231 =
0.03400 0.01523 -0.01630
N00C 7 0.24734 -0.08864 0.08648 11.00000 0.07676 0.06077 0.02353 =
0.01967 0.00110 0.01528
N00E 7 0.96545 1.32743 0.89095 11.00000 0.09159 0.04730 0.03605 =
0.01107 0.01359 -0.03104
N0AA 7 0.56790 -0.33328 0.09954 11.00000 0.07587 0.03404 0.07277 =
0.02579 0.02990 0.03566
HKLF 4
END
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment