Commit 94a0141e authored by trappn's avatar trappn
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parent d1b8e238
TITL w330119_1_1_a.res in P-1
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
WGHT 0.1
FVAR 1.29034
REM <olex2.extras>
REM <HklSrc "%.\\w330119_1_1.hkl">
REM </olex2.extras>
Cl01 5 0.09743 0.26137 0.42317 11.00000 0.02534 0.03141 0.02366 =
-0.00167 0.00038 -0.00401
F002 4 0.16093 0.23307 0.99006 11.00000 0.05517 0.04417 0.02051 =
-0.00192 0.00886 -0.01126
N003 3 0.57548 0.27108 0.60409 11.00000 0.01692 0.02477 0.02636 =
-0.00119 -0.00239 -0.00396
AFIX 137
H00a 2 0.40797 0.27923 0.56303 11.00000 -1.20000
H00b 2 0.71834 0.14195 0.59363 11.00000 -1.20000
H00c 2 0.67034 0.39597 0.59392 11.00000 -1.20000
AFIX 0
C004 1 0.46039 0.26468 0.70522 11.00000 0.02287 0.01810 0.02481 =
-0.00524 -0.00569 0.00162
C005 1 0.51029 0.43768 0.76735 11.00000 0.02316 0.02586 0.02579 =
0.00163 0.00048 -0.00065
AFIX 43
H005 2 0.61129 0.56001 0.74448 11.00000 -1.20000
AFIX 0
C006 1 0.30989 0.08109 0.73709 11.00000 0.02344 0.02243 0.02616 =
-0.00696 -0.00692 -0.00089
AFIX 43
H006 2 0.27898 -0.03447 0.69424 11.00000 -1.20000
AFIX 0
C007 1 0.40739 0.42787 0.86553 11.00000 0.04194 0.02538 0.02347 =
-0.00664 -0.00460 -0.00477
AFIX 43
H007 2 0.43806 0.54209 0.90908 11.00000 -1.20000
AFIX 0
C008 1 0.25993 0.24294 0.89446 11.00000 0.02779 0.03976 0.02006 =
-0.00081 0.00449 -0.00012
C009 1 0.20524 0.07127 0.83399 11.00000 0.02241 0.03360 0.02892 =
0.00115 0.00004 -0.00534
AFIX 43
H009 2 0.10075 -0.04922 0.85692 11.00000 -1.20000
AFIX 0
HKLF 4
END
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