Commit 41f1e4c0 authored by trappn's avatar trappn
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parent ea31ce31
TITL ipw201118_2_1_a.res in P1
ipw201118_2_1.res
created by SHELXL-2018/3 at 10:34:38 on 23-Nov-2018
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
REM <olex2.extras>
REM <HklSrc "%.\\ipw201118_2_1.hkl">
REM </olex2.extras>
WGHT 0.100000
FVAR 16.24007
CL01 5 0.281826 0.616058 0.733314 11.00000 0.01979 0.03477 =
0.01463 0.00662 0.00421 0.00046
CL02 5 0.047526 0.387286 0.265539 11.00000 0.01868 0.02321 =
0.01919 0.00448 0.00572 0.00612
NA00 9 0.389651 0.764240 0.499404 11.00000 0.01716 0.01544 =
0.01553 0.00195 0.00248 -0.00269
NA1 9 0.385753 0.241826 0.499518 11.00000 0.01738 0.02655 =
0.01696 0.00598 0.00299 0.00115
O005 3 0.042314 0.007999 0.501013 11.00000 0.02425 0.02321 =
0.01500 -0.00089 -0.00123 -0.00281
O006 3 0.701469 0.505079 0.498279 11.00000 0.01340 0.02872 =
0.02110 0.00871 0.00333 -0.00015
O2 3 0.677093 1.090744 0.677215 11.00000 0.01936 0.04069 =
0.00768 0.00236 -0.00333 -0.00358
O1 3 0.500146 -0.087444 0.318348 11.00000 0.01549 0.02150 =
0.02045 0.00798 0.00005 -0.00448
C009 1 0.753702 1.168896 0.822806 11.00000 0.01142 0.04954 =
0.00394 -0.00732 0.00112 -0.00367
C00A 1 0.433803 -0.156105 0.180735 11.00000 0.01225 0.01370 =
0.03476 0.00889 0.00599 0.00293
N00B 7 0.654897 1.076761 0.906454 11.00000 0.06459 0.05036 =
0.07228 0.03396 0.01526 -0.01628
N00C 7 0.247293 -0.088568 0.086483 11.00000 0.07669 0.06094 =
0.02349 0.01964 0.00122 0.01541
N00E 7 0.965434 1.327437 0.890940 11.00000 0.09158 0.04722 =
0.03602 0.01104 0.01373 -0.03084
N0AA 7 0.567892 -0.333272 0.099574 11.00000 0.07608 0.03395 =
0.07280 0.02580 0.03015 0.03587
HKLF 4
REM ipw201118_2_1_a.res in P1
REM wR2 = 0.3269, GooF = S = 3.204, Restrained GooF = 3.201 for all data
REM R1 = 0.1126 for 1501 Fo > 4sig(Fo) and 0.1127 for all 1506 data
REM 127 parameters refined using 3 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.756, deepest hole -1.011, 1-sigma level 0.277
Q1 1 0.6328 1.3093 0.9089 11.00000 0.05 1.76
Q2 1 0.2263 -0.3249 0.0833 11.00000 0.05 1.65
Q3 1 0.5560 -0.0538 0.1021 11.00000 0.05 1.53
Q4 1 0.7944 0.3520 0.5034 11.00000 0.05 1.45
Q5 1 0.9449 1.0478 0.8856 11.00000 0.05 1.44
Q6 1 0.5315 0.6228 0.4963 11.00000 0.05 1.35
Q7 1 0.0154 0.1464 0.4981 11.00000 0.05 1.30
Q8 1 0.3963 0.0355 0.2820 11.00000 0.05 1.18
Q9 1 -0.1638 -0.2087 0.5056 11.00000 0.05 1.18
Q10 1 0.8642 1.0206 0.7357 11.00000 0.05 1.16
Q11 1 -0.0877 0.5169 0.2813 11.00000 0.05 1.16
Q12 1 0.2602 0.8786 0.4985 11.00000 0.05 1.16
Q13 1 0.0812 0.7813 0.7272 11.00000 0.05 1.15
Q14 1 1.1735 1.5526 0.8896 11.00000 0.05 1.14
Q15 1 0.6370 1.2594 0.7313 11.00000 0.05 1.12
Q16 1 0.0505 0.8326 0.7386 11.00000 0.05 1.12
Q17 1 0.7922 -0.3634 0.2734 11.00000 0.05 1.11
Q18 1 0.4291 0.4850 0.7316 11.00000 0.05 1.11
Q19 1 -0.1755 0.4416 0.1403 11.00000 0.05 1.10
Q20 1 0.4985 0.3619 0.7181 11.00000 0.05 1.08
REM The information below was added by Olex2.
REM
REM R1 = 0.1126 for 1501 Fo > 4sig(Fo) and 0.1127 for all 2572 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.76, deepest hole -1.01
REM Mean Shift 0, Max Shift 0.001.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1127
REM R1_gt = 0.1126
REM wR_ref = 0.3269
REM GOOF = 3.204
REM Shift_max = 0.001
REM Shift_mean = 0
REM Reflections_all = 2572
REM Reflections_gt = 1501
REM Parameters = n/a
REM Hole = -1.01
REM Peak = 1.76
REM Flack = 0.36(3)
\ No newline at end of file
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