Commit 722b204c authored by trappn's avatar trappn
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parent d8f30a94
TITL c100119_1_1_0ma_a.res in P2(1)
c100119_1_1_0ma.res
created by SHELXL-2018/3 at 16:20:00 on 18-Jan-2019
REM Old TITL c100119_1_1_0ma in P2(1)
REM SHELXT solution in P2(1)
REM R1 0.138, Rweak 0.089, Alpha 0.006, Orientation as input
REM Flack x = -9.990 ( 9.990 ) from Parsons' quotients
REM Formula found by SHELXT: S
CELL 0.71073 10.7027 10.7575 10.8089 90 95.709 90
ZERR 6 0.003 0.003 0.003 0 0.008 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC S
UNIT 48
L.S. 8
PLAN 40
TEMP 23
list 4
fmap 2
acta
TWIN -1 0 0 0 0 -1 0 -1 0 2
REM <olex2.extras>
REM <HklSrc "%.\\c100119_1_1_0ma.hkl">
REM </olex2.extras>
WGHT 0.100000
BASF 0.00566
FVAR 0.42343
S001 1 -0.351712 -0.325583 -0.617603 11.00000 0.00959 0.01136 =
0.01479 0.00210 0.00112 0.00155
S002 1 0.071304 -0.500412 -1.008800 11.00000 0.01500 0.00764 =
0.01303 0.00277 0.00263 0.00405
S003 1 0.215292 -0.773523 -1.034026 11.00000 0.01278 0.00789 =
0.01280 -0.00225 0.00209 0.00125
S004 1 0.044333 -0.472860 -0.825132 11.00000 0.01269 0.01205 =
0.01713 -0.00041 0.00592 0.00330
S005 1 0.042805 -0.685065 -1.048979 11.00000 0.01074 0.00896 =
0.01434 -0.00035 0.00058 0.00132
S006 1 -0.174285 -0.370439 -0.659355 11.00000 0.01187 0.02120 =
0.01311 0.00445 0.00756 0.00359
S007 1 -0.571891 -0.503706 0.020979 11.00000 0.01616 0.01138 =
0.00866 0.00194 0.00314 0.00027
S008 1 -0.860110 -0.249769 -0.231374 11.00000 0.01467 0.01303 =
0.01693 0.00173 -0.00378 0.00175
S009 1 0.237968 -0.859664 -0.863026 11.00000 0.02025 0.00662 =
0.01680 0.00336 -0.00025 -0.00028
S00A 1 -0.730400 -0.529295 -0.259065 11.00000 0.01500 0.01507 =
0.01052 -0.00199 0.00462 -0.00039
S00B 1 -0.709018 -0.225797 0.052498 11.00000 0.01236 0.01249 =
0.01065 -0.00144 0.00065 0.00139
S00C 1 -0.043907 -0.578070 -0.455821 11.00000 0.01864 0.01665 =
0.02149 0.00367 0.00224 0.00820
S00D 1 -0.058174 -0.390632 -0.498258 11.00000 0.01125 0.01685 =
0.02360 0.00430 -0.00202 0.00043
S00E 1 -0.455280 -0.547141 -0.444549 11.00000 0.01695 0.01783 =
0.02060 0.00308 0.00785 -0.00125
S00F 1 -0.162776 -0.614716 -0.323386 11.00000 0.02615 0.01708 =
0.01157 0.00074 -0.00266 0.00099
S00G 1 -0.553069 -0.530112 -0.164187 11.00000 0.01448 0.01679 =
0.01391 -0.00223 0.00621 0.00514
S00H 1 0.240819 -0.644886 -0.641308 11.00000 0.02317 0.01409 =
0.00939 0.00455 0.00138 -0.00141
S00I 1 0.218138 -0.470857 -0.723556 11.00000 0.01735 0.01080 =
0.01288 -0.00352 0.00192 0.00015
S00J 1 -0.539413 -0.317647 0.060813 11.00000 0.01067 0.01421 =
0.01134 0.00078 -0.00024 -0.00005
S00K 1 -0.453778 -0.486901 -0.624106 11.00000 0.01643 0.01889 =
0.01595 0.00364 -0.00303 -0.00863
S00L 1 -0.739190 -0.140843 -0.118107 11.00000 0.02071 0.01008 =
0.01595 0.00484 -0.00378 -0.00106
S00M 1 -0.753720 -0.356248 -0.338693 11.00000 0.02021 0.02242 =
0.00653 0.00521 0.00137 -0.00179
S00N 1 -0.326376 -0.687303 -0.411184 11.00000 0.02545 0.01028 =
0.01488 -0.00237 0.00016 -0.00419
S00O 1 0.354039 -0.748980 -0.745816 11.00000 0.01763 0.01277 =
0.01761 0.00148 -0.00140 0.00349
HKLF 4
REM c100119_1_1_0ma_a.res in P2(1)
REM wR2 = 0.2769, GooF = S = 1.568, Restrained GooF = 1.568 for all data
REM R1 = 0.1110 for 6045 Fo > 4sig(Fo) and 0.1237 for all 7075 data
REM 218 parameters refined using 1 restraints
END
WGHT 0.1097 48.9017
REM Highest difference peak 2.809, deepest hole -1.660, 1-sigma level 0.421
Q1 1 0.0474 -0.5865 -0.9282 11.00000 0.05 2.81
Q2 1 -0.5427 -0.4277 -0.0495 11.00000 0.05 2.39
Q3 1 -0.0469 -0.4959 -0.5826 11.00000 0.05 2.39
Q4 1 -0.5682 -0.6159 -0.0573 11.00000 0.05 2.34
Q5 1 0.2234 -0.8730 -1.1201 11.00000 0.05 2.22
Q6 1 -0.3203 -0.5922 -0.5057 11.00000 0.05 2.07
Q7 1 0.0610 -0.3998 -0.9098 11.00000 0.05 2.02
Q8 1 0.2438 -0.7468 -0.7369 11.00000 0.05 2.01
Q9 1 -0.0397 -0.6821 -0.5696 11.00000 0.05 1.94
Q10 1 -0.7426 -0.0377 -0.0359 11.00000 0.05 1.94
Q11 1 -0.7536 -0.2584 -0.2366 11.00000 0.05 1.93
Q12 1 0.2369 -0.5417 -0.5357 11.00000 0.05 1.92
Q13 1 -0.5561 -0.4066 0.1338 11.00000 0.05 1.92
Q14 1 -0.0440 -0.3104 -0.5953 11.00000 0.05 1.88
Q15 1 -0.7563 -0.4533 -0.4397 11.00000 0.05 1.88
Q16 1 -0.4442 -0.5985 -0.5419 11.00000 0.05 1.87
Q17 1 0.2021 -0.5782 -0.8198 11.00000 0.05 1.84
Q18 1 -0.0593 -0.4830 -0.3566 11.00000 0.05 1.79
Q19 1 -0.0620 -0.4805 -0.3933 11.00000 0.05 1.78
Q20 1 0.2509 -0.9391 -0.9357 11.00000 0.05 1.75
Q21 1 -0.7104 -0.3275 -0.0379 11.00000 0.05 1.71
Q22 1 -0.1778 -0.5223 -0.2302 11.00000 0.05 1.70
Q23 1 -0.1647 -0.4682 -0.7607 11.00000 0.05 1.65
Q24 1 -0.4570 -0.6422 -0.3460 11.00000 0.05 1.65
Q25 1 -0.4535 -0.4556 -0.5432 11.00000 0.05 1.64
Q26 1 -0.1858 -0.2648 -0.5762 11.00000 0.05 1.58
Q27 1 0.0691 -0.5998 -1.1204 11.00000 0.05 1.56
Q28 1 0.0378 -0.7988 -1.1363 11.00000 0.05 1.55
Q29 1 -0.3457 -0.2255 -0.7212 11.00000 0.05 1.53
Q30 1 -0.3573 -0.5923 -0.3173 11.00000 0.05 1.53
Q31 1 -0.5362 -0.4741 -0.2592 11.00000 0.05 1.52
Q32 1 0.3831 -0.8167 -0.8421 11.00000 0.05 1.52
Q33 1 0.0391 -0.5424 -0.7196 11.00000 0.05 1.50
Q34 1 -0.3117 -0.4040 -0.7244 11.00000 0.05 1.48
Q35 1 -0.8558 -0.0780 -0.1395 11.00000 0.05 1.48
Q36 1 -0.7244 -0.0699 -0.2039 11.00000 0.05 1.47
Q37 1 0.2457 -0.7742 -0.9596 11.00000 0.05 1.45
Q38 1 -0.3436 -0.4338 -0.5213 11.00000 0.05 1.44
Q39 1 0.0470 -0.3600 -0.7333 11.00000 0.05 1.42
Q40 1 -0.5399 -0.2538 0.2409 11.00000 0.05 1.41
REM The information below was added by Olex2.
REM
REM R1 = 0.1110 for 6045 Fo > 4sig(Fo) and 0.1237 for all 17790 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 2.81, deepest hole -1.66
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.1237
REM R1_gt = 0.1110
REM wR_ref = 0.2769
REM GOOF = 1.568
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 17790
REM Reflections_gt = 6045
REM Parameters = n/a
REM Hole = -1.66
REM Peak = 2.81
REM Flack = -316.8(10)
\ No newline at end of file
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