[Frames] in_list used=762 762 [Runs] in_list used=8 8 [Profile analysis] frames done=762 refs_tested refs_used=7281 1721 [Integration] frames done=762 reflections fitted=7540 [Reflections lost] skipregion=229 overflow=0 [Outliers] rejected=18 [Special tools] dac_rejection angle=0 0.698131701 incommensurate=0 hkl reduction list=0 [User options] run from wizard=0 follow background=0 single frame background scaling=0 per frame model refinement=1 2-cycle 3D peak analysis=1 3D profile fitting=1 noncentrosymmetric SM=0 [Mosaicity] number of runs=8 run -1=0.000000000 0.000000000 0.000000000 run 0=0.932944965 0.943262989 1.113026252 run 1=0.921997345 0.920622910 1.060861393 run 2=0.949653930 0.962507163 1.034430471 run 3=0.938109478 0.938420889 0.975951314 run 4=0.972932439 1.001401052 0.966844308 run 5=0.944981164 0.941522093 0.970188351 run 6=0.973789602 1.008728433 0.957653390 run 7=0.983933110 0.997725054 1.019833252 [Incidence angle profile correction] min max axis1based=1.250 0.902 2 [Scale abspack] frame glued min max=18 0.715978243 1.358177026 frame auto=1 detector grid min max=0 0.000000000 0.000000000 absorption even odd min max=4 3 0.319166613 1.698008091 absorption auto=1 rejected frames observations=0 0 bfactors framesperbfactor bmin bmax bcormin bcormax=0 0.000000000 0.000000000 0.000000000 0.000000000 friedel mate for noncentro=0 fallback friedel4nc flipped=0 full correction min max=0.531796855 3.185098127 [Numerical absorption] used=0 Tmin Tmax=10000000.000000000 -0.010000000 absorb=0 [Finalization input file name] file="xs2212a" [Last used rrp in Olex2Lite] file="xs2212a" [Finalization output hkl file name] file="xs2212a" [Last used hkl in Olex2Lite] file="xs2212a" [Diffraction images] image 1="D:\Data\xs2212a\frames\xs2212a_2_41.img" image 2="D:\Data\xs2212a\frames\xs2212a_3_64.img" [Twin data reduction] num of components=0 component 0 based=0 is multi crystal=0 is proffittwin=0 is twin finalization=0 decomposition threshold=0.0000 hklf4 export limit=0.0000 [Space group] descriptor="Fd-3m" descriptorfound="Fd-3m" number1based=227 cifdescriptor="F 41/d -3 2/m (Origin at -1)" ToStdTransf=1 CellChoice=1 Weak data warning=0 Strange absences warning=0 [Gral input info] a b c al be ga v num I/sig=10.4067260 10.4139860 10.4023950 89.9944000 90.0108000 89.9792000 1127.3646479 7521 6.4523566 keep user cell=0 considered space groups=0 [Gral lattice 2 info] type=70 [Gral lattice 1 info] type=70 [Gral Niggli info] a b c al be ga v=7.3564420 7.3578288 7.3593436 119.9882111 119.9579452 90.0238499 1127.3646479 [Gral wilson] EE-1=3.6756645 [Gral bravais] 'number of Bravais cases' 'Selected Niggli Number 1-based' 'Selected Niggli Case 0-based'=14 1 0 line 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11_0=2b0000007d1800004d4f4e4f434c494e494320492d6c6174746963650000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000727 line 11_1=0000000000000000fa8620ff4f808d3f057482126e49a83f5cf2dc22ff6c1d40f30016f9f5d324400ac0a7ac6a6e1d4015c77b24b08056402808d0c186815640fd7f9515ce7e564001893f66759d8140000000000000e03f0000000000000000000000000000e03f0000000000000000000000000000f03f0000000000000000000000000000e0bf0000000000000000000000000000e03f264d line 12_0=190000007d1800004d4f4e4f434c494e494320492d6c6174746963650000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000715 line 12_1=0000000000000000558a4c05b771993f057482126e49a83f5cf2dc22ff6c1d40f30016f9f5d324400ac0a7ac6a6e1d40ed4371db4f7f56402808d0c186815640068b57ea3181564001893f66759d8140000000000000e0bf0000000000000000000000000000e0bf0000000000000000000000000000f03f0000000000000000000000000000e03f0000000000000000000000000000e0bf25f4 line 13_0=2c0000004b140000545249434c494e494320502d6c6174746963650000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000006af line 13_1=000000000000000000000000000000004fb452cd6b8ca63f5cf2dc22ff6c1d400ac0a7ac6a6e1d4000b596c1f76f1d40fc0d99d93eff5d405aa78bf94efd5d402808d0c18681564001893f66759d7140000000000000e0bf0000000000000000000000000000e0bf000000000000e03f0000000000000000000000000000e0bf0000000000000000000000000000e0bf000000000000e03f26ff line 14_0=2c0000006c120000545249434c494e494320502d6c6174746963650000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000006ce line 14_1=000000000000000000000000000000002c0da474c734a83fd21d04f43a6e1d408f317769ad6e1d406f99d95d86701d40a7df70d0aefe5d4072d7f0f00dfe5d40d49763f6f0805640fe2465e7d99e7140000000000000e0bf0000000000000000000000000000e0bf000000000000e03f0000000000000000000000000000e0bf0000000000000000000000000000e0bf000000000000e03f28c2 [Gral possible space group] 'number of cases' 'Selected SG Number 1-based' 'Selected SG Case 0-based'=2 227 1 line -1=" " number of unique cases=2 line 0=" Fd-3 1 1 203 C N N N N 27 104 0.050 6748" line 1=" Fd-3m 1 1 227 C N N N N 37 2284 0.050 6814" selected spacegroup=" Fd-3m 1 1 227 C N N N N 37 2284 0.050 6814" line 2=" An (be=135) 9 A N ? Y Y 2374 341 0.100 21" line 3=" I2/a (be=90) 15 C N N N N 17248 2451 0.055 30" line 4=" C2/c (be=135) 15 C N N N N 17248 2451 0.055 30" line 5=" A2/n (be=135) 15 C N N N N 17248 2451 0.055 31" [Transformation matrix] matrix=1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 [Gral transformation] cell laue latticetype=0 1 0 [Gral symmetry setting] cell symmetry="cubic" [Twin isolated and overlapped] component 0=0 0 component 1=0 0 component 2=0 0 component 3=0 0 component 4=0 0 component 5=0 0 component 6=0 0 component 7=0 0 [Twin ratios] component 0=0.0000 component 1=0.0000 component 2=0.0000 component 3=0.0000 component 4=0.0000 component 5=0.0000 component 6=0.0000 component 7=0.0000 [Twin HKLF4 rint table] number of rows=0 component -1=0 0 0.000000000 0.000000000 0.000000000 0.000000000 [Twin (v8) HKLF5 rint table overlapped] number of cases=F overlapcase -1=0 0 0 0 0 0 0 0 0 0 0 0.000000000 0.000000000 0.000000000 0.000000000 [Twin HKLF5 rint table overlapped] number of cases=F overlapcase -1=0 0 0 0 0 0 0 0.000000000 0.000000000 0.000000000 0.000000000 [Symmetry] point group=42 lattice type=5 [Overlapping] percentage=0.000000000 [Spherical absorption] used=0 Tmin Tmax=10000000.000000000 -0.010000000 [I\sigma table resolution] number of ranges=10 range 0= 1.642302898 5.996842075 754 104239.989037378 10.536952703 72.281167109 3.847551074 range 1= 1.259588855 1.642302898 754 82398.018755164 9.675449182 61.273209549 3.528000050 range 2= 1.060101903 1.259588855 754 72374.955575296 9.922732464 77.453580902 3.622876679 range 3= 0.964393448 1.060101903 754 37374.144620462 5.642761958 33.421750663 2.041793279 range 4= 0.877847834 0.964393448 754 25093.386255277 6.134308086 58.222811671 2.240150745 range 5= 0.801361717 0.877847834 754 39176.111611922 6.780145583 43.368700265 2.463628185 range 6= 0.749605265 0.801361717 754 19695.111699734 4.422135847 25.198938992 1.614334112 range 7= 0.706734610 0.749605265 754 18097.612494180 4.797729882 23.474801061 1.740033580 range 8= 0.666315805 0.706734610 754 23286.147035076 5.784319663 34.615384615 2.111241977 range 9= 0.620732134 0.666315805 754 3511.662623029 1.803591880 10.212201592 0.657780415 [Diffraction limit] is valid exp=0 diff limit=0.62 is valid=1 is beyond res=0 [Completeness and coverage] completeness coverage=100.000000000 0.000000000 iscompleteness=1 dmin=0.650 [Unique completeness and coverage] completeness coverage=0.000000000 0.000000000 iscompleteness=0 dmin=0.000 [Gral SG summary] number of lines=2 line 0="Fd-3" 203 0 27 104 0 0.050125 1 line 1="Fd-3m" 227 0 37 2284 0 0.050325 1 line 2=" An (be=135)" 9 0 2374 341 0 0.099716 0 line 3=" I2/a (be=90)" 15 0 17248 2451 0 0.055273 1 line 4=" C2/c (be=135)" 15 0 17248 2451 0 0.055273 1 line 5=" A2/n (be=135)" 15 0 17248 2451 0 0.055290 1 [Uncovered data] isuncovered=0 warning="" [Rint table resolution] number of ranges=6 range 0=inf 1.271512199 1422 1418 27 52.518518519 98396.715669691 74.274072136 0.045940434 0.005534153 range 1=1.262128217 0.966337733 1600 1595 28 56.964285714 51248.466482554 52.312497531 0.042924281 0.005323759 range 2=0.950095606 0.812710758 1476 1474 28 52.642857143 32825.755704265 47.876887298 0.051177718 0.007076281 range 3=0.802977344 0.728690066 1306 1303 27 48.259259259 18628.845075158 28.571757600 0.057352859 0.008748482 range 4=0.721649417 0.666289577 1155 1153 27 42.703703704 18727.722801207 33.963269396 0.072378935 0.009599937 range 5=0.660894431 0.621983576 581 579 26 22.269230769 4350.478528555 9.071669582 0.105412097 0.025297576 range 6=0.728684815 0.689266830 801 800 27 29.629629630 20058.199677312 25.657225062 0.065131915 0.011458307 range 7=0.683299040 0.656928256 665 663 26 25.500000000 15522.338516863 22.504956871 0.072000122 0.013171942 range 8=0.656928256 0.621979094 301 299 32 9.343750000 7680.964474399 6.817379669 0.081734353 0.031681666 range all=inf 0.621983576 7540 7522 163 46.147239264 42281.093772685 45.329798748 0.049116107 0.006858479 range inf-limit=inf 0.650485994 7269 7252 144 50.361111111 43599.785910483 46.730143729 0.048883959 0.006355722 range 9=0.487617714 0.445337118 81 80 49 1.632653061 4545.026082116 1.408447321 0.442783619 0.909505489 range -1=0.000000000 0.000000000 0 0 0 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 range inf-difflimit=inf 0.000000000 0 0 0 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 [Results] after frames=762 [Incidence fit] number of parameters=0 binary pars_0=0000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 min max=0.000000 0.000000 [NewRint table resolution] number of ranges=0 range -1=0.000000000 0.000000000 0 0 0 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000