Commit 4c73f143 authored by trappn's avatar trappn
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parent 1e5cc6a0
TITL w330119_1_1_a.res in P-1
w330119_1_1.res
created by SHELXL-2018/3 at 09:35:54 on 31-Jan-2019
REM Old TITL w330119_1_1 in P-1
REM SHELXT solution in P-1
REM R1 0.123, Rweak 0.024, Alpha 0.100, Orientation as input
REM Formula found by SHELXT: C6 N F Cl
CELL 1.54184 4.1759 5.8028 13.6166 87.929 89.914 80.145
ZERR 2 0.0006 0.0015 0.0021 0.017 0.012 0.016
LATT 1
SFAC C H N F Cl
UNIT 12 12 2 2 2
L.S. 4 0 0
PLAN 20
BOND $H
list 4
fmap 2 53
ACTA
REM <olex2.extras>
REM <HklSrc "%.\\w330119_1_1.hkl">
REM </olex2.extras>
WGHT 0.100000
FVAR 1.29034
CL01 5 0.097432 0.261367 0.423166 11.00000 0.02534 0.03141 =
0.02366 -0.00167 0.00038 -0.00401
F002 4 0.160925 0.233066 0.990055 11.00000 0.05517 0.04417 =
0.02051 -0.00192 0.00886 -0.01126
N003 3 0.575482 0.271081 0.604090 11.00000 0.01692 0.02477 =
0.02636 -0.00119 -0.00239 -0.00396
AFIX 137
H00A 2 0.407970 0.279231 0.563029 11.00000 -1.20000
H00B 2 0.718338 0.141946 0.593632 11.00000 -1.20000
H00C 2 0.670337 0.395969 0.593923 11.00000 -1.20000
AFIX 0
C004 1 0.460388 0.264681 0.705223 11.00000 0.02287 0.01810 =
0.02481 -0.00524 -0.00569 0.00162
C005 1 0.510286 0.437684 0.767350 11.00000 0.02316 0.02586 =
0.02579 0.00163 0.00048 -0.00065
AFIX 43
H005 2 0.611292 0.560009 0.744475 11.00000 -1.20000
AFIX 0
C006 1 0.309887 0.081091 0.737089 11.00000 0.02344 0.02243 =
0.02616 -0.00696 -0.00692 -0.00089
AFIX 43
H006 2 0.278977 -0.034474 0.694241 11.00000 -1.20000
AFIX 0
C007 1 0.407390 0.427873 0.865533 11.00000 0.04194 0.02538 =
0.02347 -0.00664 -0.00460 -0.00477
AFIX 43
H007 2 0.438056 0.542087 0.909077 11.00000 -1.20000
AFIX 0
C008 1 0.259925 0.242935 0.894457 11.00000 0.02779 0.03976 =
0.02005 -0.00081 0.00449 -0.00012
C009 1 0.205243 0.071266 0.833992 11.00000 0.02241 0.03360 =
0.02892 0.00115 0.00004 -0.00534
AFIX 43
H009 2 0.100750 -0.049215 0.856921 11.00000 -1.20000
AFIX 0
HKLF 4
REM w330119_1_1_a.res in P-1
REM wR2 = 0.2609, GooF = S = 2.070, Restrained GooF = 2.070 for all data
REM R1 = 0.0729 for 618 Fo > 4sig(Fo) and 0.0808 for all 722 data
REM 83 parameters refined using 0 restraints
END
WGHT 0.1517 1.4995
REM Highest difference peak 0.724, deepest hole -0.358, 1-sigma level 0.126
Q1 1 0.1400 0.4370 0.4203 11.00000 0.05 0.72
Q2 1 0.0810 0.0610 0.4217 11.00000 0.05 0.70
Q3 1 0.1032 -0.0570 0.7382 11.00000 0.05 0.46
Q4 1 0.8923 0.3692 0.5864 11.00000 0.05 0.43
Q5 1 0.5000 0.5000 0.5000 10.50000 0.05 0.41
Q6 1 0.9072 0.1452 0.5719 11.00000 0.05 0.38
Q7 1 0.1285 -0.0832 0.8349 11.00000 0.05 0.36
Q8 1 0.5765 0.4754 0.6068 11.00000 0.05 0.36
Q9 1 0.5672 0.0302 0.5324 11.00000 0.05 0.35
Q10 1 0.3319 0.3534 0.9940 11.00000 0.05 0.34
Q11 1 0.0459 0.0960 0.9868 11.00000 0.05 0.34
Q12 1 0.1137 -0.3016 0.8002 11.00000 0.05 0.34
Q13 1 0.1631 0.1989 0.7371 11.00000 0.05 0.29
Q14 1 0.3944 0.1846 0.4009 11.00000 0.05 0.29
Q15 1 0.5819 -0.0884 0.6606 11.00000 0.05 0.29
Q16 1 0.5545 0.0850 0.6070 11.00000 0.05 0.29
Q17 1 0.2551 0.6492 0.7382 11.00000 0.05 0.29
Q18 1 0.2059 0.6624 0.8656 11.00000 0.05 0.29
Q19 1 0.5732 0.2760 0.4747 11.00000 0.05 0.28
Q20 1 0.3079 0.0656 0.8773 11.00000 0.05 0.28
REM The information below was added by Olex2.
REM
REM R1 = 0.0729 for 618 Fo > 4sig(Fo) and 0.0808 for all 1204 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.72, deepest hole -0.36
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0808
REM R1_gt = 0.0729
REM wR_ref = 0.2609
REM GOOF = 2.070
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 1204
REM Reflections_gt = 618
REM Parameters = n/a
REM Hole = -0.36
REM Peak = 0.72
REM Flack = n/a
\ No newline at end of file
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