Commit 3d792b2a authored by trappn's avatar trappn
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parent 333a5ecd
TITL w300119_1_1_a.res in P2(1)/n
REM Old TITL w300119_1_1 in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.183, Rweak 0.074, Alpha 0.016, Orientation as input
REM Formula found by SHELXT: C9 N O11
CELL 1.54184 7.9803 5.6899 16.1267 90 93.798 90
ZERR 4 0.0002 0.0001 0.0003 0 0.002 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H O
UNIT 36 28 8
L.S. 4
PLAN 5
BOND $H
LIST 6
fmap 2
ACTA
WGHT 0.0964 2.0175
FVAR 0.82685
REM <olex2.extras>
REM <HklSrc "%.\\w300119_1_1.hkl">
REM </olex2.extras>
O10 3 0.71494 0.99154 0.44763 11.00000 0.04012 0.04223 0.03829 =
0.00147 0.00076 0.01603
C9 1 0.80223 0.82101 0.46092 11.00000 0.01965 0.02582 0.01808 =
0.00485 0.00173 0.00456
O11 3 0.93146 0.78431 0.42541 11.00000 0.04555 0.06861 0.05128 =
0.01676 0.01661 0.03024
C5 1 0.62849 0.11721 0.70361 11.00000 0.03150 0.01987 0.03631 =
-0.00300 -0.01065 0.00248
AFIX 43
H5 2 0.68344 -0.02556 0.71265 11.00000 -1.20000
AFIX 0
C1 1 0.59049 0.47737 0.62575 11.00000 0.03269 0.03076 0.02321 =
-0.00046 -0.00489 -0.00962
C4 1 0.50257 0.18442 0.75431 11.00000 0.03172 0.03079 0.02845 =
0.00622 -0.00375 -0.01182
AFIX 43
H4 2 0.47424 0.08785 0.79776 11.00000 -1.20000
AFIX 0
C2 1 0.46157 0.53908 0.67582 11.00000 0.02999 0.02284 0.03585 =
-0.00164 -0.00736 0.00249
AFIX 43
H2 2 0.40340 0.67892 0.66575 11.00000 -1.20000
AFIX 0
C3 1 0.41929 0.39610 0.73985 11.00000 0.02327 0.03715 0.03370 =
-0.00645 0.00127 -0.00114
AFIX 43
H3 2 0.33476 0.44123 0.77355 11.00000 -1.20000
AFIX 0
C6 1 0.67213 0.26266 0.63968 11.00000 0.02609 0.03779 0.02937 =
-0.01063 0.00304 -0.00186
AFIX 43
H6 2 0.75630 0.21707 0.60583 11.00000 -1.20000
AFIX 0
C7 1 0.63282 0.65265 0.56273 11.00000 0.03228 0.03371 0.03345 =
-0.00262 -0.00453 0.00385
AFIX 43
H7 2 0.56034 0.77881 0.55237 11.00000 -1.20000
AFIX 0
C8 1 0.76710 0.63868 0.52095 11.00000 0.03760 0.03889 0.03798 =
0.00383 -0.00040 0.01018
AFIX 43
H8 2 0.84034 0.51254 0.52946 11.00000 -1.20000
AFIX 0
HKLF 4
END
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