Commit 5c2d1403 authored by trappn's avatar trappn
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parent 46600d43
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
REM <olex2.extras>
REM <HklSrc "%.\\w300119_1_1.hkl">
REM </olex2.extras>
WGHT 0.096400 2.017500
FVAR 0.82685
O10 3 0.714939 0.991540 0.447626 11.00000 0.04012 0.04223 =
0.03829 0.00147 0.00076 0.01603
C9 1 0.802230 0.821013 0.460918 11.00000 0.01965 0.02582 =
0.01809 0.00485 0.00173 0.00456
O11 3 0.931462 0.784305 0.425408 11.00000 0.04555 0.06861 =
0.05128 0.01676 0.01662 0.03024
C5 1 0.628490 0.117206 0.703608 11.00000 0.03150 0.01987 =
0.03631 -0.00300 -0.01065 0.00248
AFIX 43
H5 2 0.683435 -0.025557 0.712648 11.00000 -1.20000
AFIX 0
C1 1 0.590490 0.477367 0.625746 11.00000 0.03269 0.03076 =
0.02321 -0.00046 -0.00489 -0.00962
C4 1 0.502566 0.184416 0.754309 11.00000 0.03172 0.03079 =
0.02845 0.00622 -0.00375 -0.01182
AFIX 43
H4 2 0.474244 0.087850 0.797756 11.00000 -1.20000
AFIX 0
C2 1 0.461567 0.539084 0.675824 11.00000 0.02999 0.02284 =
0.03585 -0.00164 -0.00736 0.00249
AFIX 43
H2 2 0.403401 0.678917 0.665752 11.00000 -1.20000
AFIX 0
C3 1 0.419292 0.396097 0.739854 11.00000 0.02327 0.03715 =
0.03370 -0.00645 0.00127 -0.00114
AFIX 43
H3 2 0.334760 0.441234 0.773552 11.00000 -1.20000
AFIX 0
C6 1 0.672131 0.262665 0.639677 11.00000 0.02609 0.03779 =
0.02937 -0.01063 0.00304 -0.00186
AFIX 43
H6 2 0.756298 0.217065 0.605834 11.00000 -1.20000
AFIX 0
C7 1 0.632817 0.652651 0.562729 11.00000 0.03228 0.03370 =
0.03345 -0.00262 -0.00453 0.00385
AFIX 43
H7 2 0.560341 0.778808 0.552371 11.00000 -1.20000
AFIX 0
C8 1 0.767101 0.638680 0.520951 11.00000 0.03760 0.03889 =
0.03798 0.00384 -0.00040 0.01018
AFIX 43
H8 2 0.840338 0.512542 0.529457 11.00000 -1.20000
AFIX 0
HKLF 4
REM w300119_1_1_a.res in P2(1)/n
REM R1 = 0.0923 for 1411 Fo > 4sig(Fo) and 0.0990 for all 1550 data
REM 100 parameters refined using 0 restraints
END
WGHT 0.0963 2.0173
REM Highest difference peak 1.307, deepest hole -0.502, 1-sigma level 0.089
Q1 1 0.6786 0.7515 0.5216 11.00000 0.05 1.31
Q2 1 0.7105 0.5335 0.5600 11.00000 0.05 1.23
Q3 1 0.7704 1.0805 0.4216 11.00000 0.05 0.48
Q4 1 0.6533 0.3891 0.6358 11.00000 0.05 0.23
Q5 1 0.4403 0.4332 0.7000 11.00000 0.05 0.21
REM The information below was added by Olex2.
REM
REM R1 = 0.0923 for 1411 Fo > 4sig(Fo) and 0.0990 for all 8810 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.31, deepest hole -0.50
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0990
REM R1_gt = 0.0923
REM wR_ref = 0.2423
REM GOOF = 1.094
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 8810
REM Reflections_gt = 1411
REM Parameters = n/a
REM Hole = -0.50
REM Peak = 1.31
REM Flack = n/a
\ No newline at end of file
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