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output.txt
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DATANAME:HL18_rt_21840_autored
Stats-GetHklStat: TotalReflections:98242;UniqueReflections:12100;DataCount:12100;FriedelOppositesMerged:1;InconsistentEquivalents:0;SystematicAbsencesRemoved:61;MinD:0.4348199371040451;MaxD:8.214851;LimDmin:0.283845;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.06073630324909537;Rsigma:0.03117909310961647;MeanIOverSigma:17.606464247705297;Completeness:0.9694735998718051;MaxIndices:(16, 36, 18);MinIndices:(-17, 0, 0);FileMaxIndices:(17, 36, 18);FileMinIndices:(-17, -35, -18);ReflectionAPotMax:18;FriedelPairCount:19845;Redundancy:(15193, 9930, 7353, 6064, 3170, 166, 4);
Cell-Stats: a:7.51994(10);b:16.4297(2);c:7.96935(10);alpha:90;beta:102.7396(10);gamma:90;volume:960.38(2);Z:4;Zprime:1;
CIF-stats: mu:20.345;F000:1208.323;tot_reflIns:98181.0;wavelength:0.56769;goof:0.9856;R_all:0.0322;R1:0.0254;wR2:0.0599;last Shift:-0.0005;U_anoms:((-7.53, 6), (11.72, 4));U001_ueq:(0.01359, 2);U002_ueq:(0.0132, 2);Cs03_ueq:(0.03379, 6);Cs04_ueq:(0.03071, 9);Cs05_ueq:(0.04048, 14);Ti06_ueq:(0.01046, 4);Ti07_ueq:(0.01113, 4);O008_ueq:(0.0219, 3);O009_ueq:(0.0206, 3);O00A_ueq:(0.0244, 3);O00B_ueq:(0.028, 3);O00C_ueq:(0.0302, 5);O00D_ueq:(0.0359, 4);O00E_ueq:(0.0294, 4);O00F_ueq:(0.0345, 5);O00G_ueq:(0.0306, 5);
NoSpherA2_Dict:
refine_dict: max_peak:2.4388848509518466;max_hole:-4.660668617439345;res_rms:0.3721059237461813;goof:0.9856;max_shift_over_esd:-0.00048031799045219315;hooft_str:None;R1_all:0.032174309881065406;R1_gt:0.025359292412363173;wR2:0.05987320229666218
bondlengths: U001-O00D:1.8316631806583916;U001-O00F:2.2225452096135663;U001-O00E:2.2475600693073594;U001-Ti06:3.664721024174226;U001-Cs04:4.058592466316836;U002-O00G:1.8453077873347057;U002-O00C:1.8485891510379977;U002-O00B:2.2253027655576383;U002-O00A:2.2414401039579293;U002-Ti07:3.6856745322202364;U002-Cs03:3.8684826839740243;U002-Cs04:4.567546021506989;Cs03-O00A:2.9091231652957985;Cs03-O00D:3.299617757125349;Cs03-O00B:3.312030651073416;Cs03-O00C:3.384790102897507;Cs03-O008:3.7658574380468264;Cs03-Cs04:3.8889926836039512;Cs04-O00F:3.492155046072515;Cs04-O00E:3.2802785438259168;Cs04-O00G:3.242834643145041;Cs04-O00C:3.304290211545563;Cs04-O009:3.3369370374001397;Cs04-O00D:3.6345393459688933;Cs04-O00B:3.6494914299749266;Cs04-Cs04:3.9341356337537854;Cs04-Ti07:4.080474485440355;Cs05-O00A:3.233076083607327;Cs05-O00D:3.240180789034007;Cs05-O00B:3.373333275045559;Cs05-O00F:3.7306991332883293;Cs05-O00G:3.763256321294231;Cs05-Ti06:4.035734276425966;Cs05-Ti07:4.132868690999152;Ti06-O00F:1.7718262054576017;Ti06-O00A:1.792409010690471;Ti06-O008:2.0170325598941004;Ti06-O009:1.9558308884397508;Ti06-Ti07:3.0673544161724458;Ti06-Ti06:3.1212040731648685;Ti07-O00B:1.7777855775960012;Ti07-O00E:1.7938635947283268;Ti07-O008:1.9500887931529705;Ti07-O009:1.9958163130589917;Ti07-Ti07:3.1160719672549217;
bonderrors: U001-O00D:0.002053381229685558;U001-O00F:0.0015509874962450019;U001-O00E:0.0015091408115511975;U001-Ti06:0.00023798805325104313;U001-Cs04:0.0003097997802761358;U002-O00G:0.002482854283460737;U002-O00C:0.0024632309880229827;U002-O00B:0.0015592843297697217;U002-O00A:0.0014941465926911126;U002-Ti07:0.0002732583626366511;U002-Cs03:0.0002268631334167934;U002-Cs04:0.0003518760376121312;Cs03-O00A:0.0016593365543581462;Cs03-O00D:0.002087967377477393;Cs03-O00B:0.0017904484870210622;Cs03-O00C:0.002929139914022844;Cs03-O008:0.0018923308910649204;Cs03-Cs04:0.00034526688563327185;Cs04-O00F:0.0025465167070256936;Cs04-O00E:0.0018586636014630295;Cs04-O00G:0.0017959813024108556;Cs04-O00C:0.001927545294916112;Cs04-O009:0.0018898817016812734;Cs04-O00D:0.002491860267157777;Cs04-O00B:0.0022961678242132836;Cs04-Cs04:0.0006965077059429127;Cs04-Ti07:0.00040352606452750164;Cs05-O00A:0.001967414889737148;Cs05-O00D:0.002489093503953317;Cs05-O00B:0.0022332613044236675;Cs05-O00F:0.002704513272664787;Cs05-O00G:0.003167010414721368;Cs05-Ti06:0.00041451431462209465;Cs05-Ti07:0.0005324780678450114;Ti06-O00F:0.0014989802339621793;Ti06-O00A:0.0016181183817339465;Ti06-O008:0.001443133465056473;Ti06-O009:0.001234950654390695;Ti06-Ti07:0.00036205824167237873;Ti06-Ti06:0.00048821138890839654;Ti07-O00B:0.0016931716034424779;Ti07-O00E:0.001505805531619045;Ti07-O008:0.0012733875154021955;Ti07-O009:0.0014015574358877717;Ti07-Ti07:0.0005066411287260098;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_21802_autored
Stats-GetHklStat: TotalReflections:97724;UniqueReflections:12040;DataCount:12040;FriedelOppositesMerged:1;InconsistentEquivalents:0;SystematicAbsencesRemoved:57;MinD:0.4359330502975744;MaxD:8.223034999999998;LimDmin:0.28463;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.05812584330981957;Rsigma:0.030304104189074806;MeanIOverSigma:18.250351959665068;Completeness:0.9686242960579243;MaxIndices:(16, 36, 18);MinIndices:(-17, 0, 0);FileMaxIndices:(17, 36, 18);FileMinIndices:(-17, -35, -18);ReflectionAPotMax:18;FriedelPairCount:19711;Redundancy:(15077, 9894, 7274, 6061, 3156, 163, 5);
Cell-Stats: a:7.5273(1);b:16.4461(2);c:7.97691(10);alpha:90;beta:102.7399(10);gamma:90;volume:963.19(2);Z:4;Zprime:1;
CIF-stats: mu:20.285;F000:1208.323;tot_reflIns:97667.0;wavelength:0.56926;goof:0.9987;R_all:0.0318;R1:0.0248;wR2:0.0555;last Shift:-0.0003;U_anoms:((-8.14, 5), (11.71, 4));U001_ueq:(0.01359, 2);U002_ueq:(0.01315, 2);Cs03_ueq:(0.03383, 5);Cs04_ueq:(0.03083, 9);Cs05_ueq:(0.04066, 14);Ti06_ueq:(0.01042, 4);Ti07_ueq:(0.01113, 4);O008_ueq:(0.0213, 3);O009_ueq:(0.0207, 2);O00A_ueq:(0.0251, 3);O00B_ueq:(0.028, 3);O00C_ueq:(0.0303, 5);O00D_ueq:(0.0357, 4);O00E_ueq:(0.0291, 4);O00F_ueq:(0.035, 5);O00G_ueq:(0.0302, 5);
NoSpherA2_Dict:
refine_dict: max_peak:3.948958842577868;max_hole:-4.260226379558208;res_rms:0.3675237929872562;goof:0.9987;max_shift_over_esd:-0.000304999708077403;hooft_str:None;R1_all:0.03182446356561116;R1_gt:0.024822359655748083;wR2:0.05552756291682003
bondlengths: U001-O00D:1.8346687209573074;U001-O00F:2.223590662896026;U001-O00E:2.2486685986859647;U001-Ti06:3.668123945849555;U001-Cs04:4.0625820309504075;U002-O00G:1.8465989104662675;U002-O00C:1.8494791975129068;U002-O00B:2.230224908881921;U002-O00A:2.2440007009551755;U002-Ti07:3.689750628187135;U002-Cs03:3.8724983998737046;U002-Cs04:4.572421786945526;Cs03-O00A:2.911233879405382;Cs03-O00D:3.303588317808116;Cs03-O00B:3.316134023970422;Cs03-O00C:3.388081239150309;Cs03-O008:3.769778503671431;Cs03-Cs04:3.8927381045630876;Cs04-O00F:3.497230184590556;Cs04-O00E:3.285777427868528;Cs04-O00G:3.2463226496637367;Cs04-O00C:3.308669009815157;Cs04-O009:3.3412558300155664;Cs04-O00D:3.6353231832480946;Cs04-O00B:3.654401762377835;Cs04-Cs04:3.937144968873093;Cs04-Ti07:4.084860326545294;Cs05-O00A:3.2334206879031773;Cs05-O00D:3.239384125296446;Cs05-O00B:3.376808514977655;Cs05-O00F:3.7320270742689585;Cs05-O00G:3.7659184722989676;Cs05-Ti06:4.039278940270455;Cs05-Ti07:4.13786633546487;Ti06-O00F:1.773944829916803;Ti06-O00A:1.7949423168698624;Ti06-O008:2.018065470452041;Ti06-O009:1.9572545084902768;Ti06-Ti07:3.07029620166146;Ti06-Ti06:3.1249110424059876;Ti07-O00B:1.776844197105733;Ti07-O00E:1.7948043029192224;Ti07-O008:1.9515712900468583;Ti07-O009:2.0000155508870745;Ti07-Ti07:3.1187027167861783;
bonderrors: U001-O00D:0.0019742514214612936;U001-O00F:0.001490800757434056;U001-O00E:0.0014295409109601996;U001-Ti06:0.00023271478386755945;U001-Cs04:0.0002995195415108462;U002-O00G:0.0023658164395403522;U002-O00C:0.0023628450635814497;U002-O00B:0.0015046309635790586;U002-O00A:0.0014834738760015887;U002-Ti07:0.00026641175230007383;U002-Cs03:0.00021921105528334732;U002-Cs04:0.0003398502545181033;Cs03-O00A:0.0016510772818562856;Cs03-O00D:0.0020150786137571384;Cs03-O00B:0.0017382279402356952;Cs03-O00C:0.0028518190530280514;Cs03-O008:0.001771348730371278;Cs03-Cs04:0.00033263295374532807;Cs04-O00F:0.002457055708104133;Cs04-O00E:0.0017509200938602316;Cs04-O00G:0.0017135295320851503;Cs04-O00C:0.001907893418062296;Cs04-O009:0.0018208301431019908;Cs04-O00D:0.0023849413661171676;Cs04-O00B:0.0021819598731010323;Cs04-Cs04:0.0006709479001497384;Cs04-Ti07:0.0003904339821315124;Cs05-O00A:0.0019178989832188847;Cs05-O00D:0.0023527695645180267;Cs05-O00B:0.0021256653022682344;Cs05-O00F:0.0026026718125449397;Cs05-O00G:0.0029774844455367926;Cs05-Ti06:0.00040056541284173315;Cs05-Ti07:0.0005121917539396974;Ti06-O00F:0.0014494099444235015;Ti06-O00A:0.0016035705479915416;Ti06-O008:0.0013882338064258488;Ti06-O009:0.001201424863643745;Ti06-Ti07:0.0003525155759289306;Ti06-Ti06:0.0004760566809499034;Ti07-O00B:0.0016413908325805576;Ti07-O00E:0.0014324420090117093;Ti07-O008:0.0012028954346929885;Ti07-O009:0.0013502497814745947;Ti07-Ti07:0.0004939889812038143;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_21780_autored
Stats-GetHklStat: TotalReflections:97474;UniqueReflections:12003;DataCount:12003;FriedelOppositesMerged:1;InconsistentEquivalents:1;SystematicAbsencesRemoved:58;MinD:0.43603402340889724;MaxD:8.215417999999996;LimDmin:0.28463;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.055895269124615336;Rsigma:0.02883466174977748;MeanIOverSigma:18.808918162616354;Completeness:0.9695476575121164;MaxIndices:(16, 36, 18);MinIndices:(-17, 0, 0);FileMaxIndices:(17, 36, 18);FileMinIndices:(-17, -35, -18);ReflectionAPotMax:18;FriedelPairCount:19689;Redundancy:(15075, 9812, 7319, 6017, 3151, 160, 5);
Cell-Stats: a:7.5205(1);b:16.4308(2);c:7.96954(10);alpha:90;beta:102.7392(10);gamma:90;volume:960.54(2);Z:4;Zprime:1;
CIF-stats: mu:20.341;F000:1208.323;tot_reflIns:97416.0;wavelength:0.56926;goof:0.9911;R_all:0.0316;R1:0.0251;wR2:0.0596;last Shift:0.0021;U_anoms:((-8.51, 6), (11.06, 4));U001_ueq:(0.01356, 2);U002_ueq:(0.01326, 2);Cs03_ueq:(0.03383, 6);Cs04_ueq:(0.03078, 9);Cs05_ueq:(0.04068, 14);Ti06_ueq:(0.01053, 4);Ti07_ueq:(0.0113, 4);O008_ueq:(0.0215, 3);O009_ueq:(0.0207, 3);O00A_ueq:(0.0246, 3);O00B_ueq:(0.0279, 3);O00C_ueq:(0.0302, 5);O00D_ueq:(0.0359, 4);O00E_ueq:(0.029, 4);O00F_ueq:(0.035, 5);O00G_ueq:(0.03, 5);
NoSpherA2_Dict:
refine_dict: max_peak:5.3454212235925205;max_hole:-2.869144903858939;res_rms:0.3452559245305494;goof:0.9911;max_shift_over_esd:0.0021127909278664224;hooft_str:None;R1_all:0.03163909285539758;R1_gt:0.02506182887500051;wR2:0.059581436626900866
bondlengths: U001-O00D:1.8328839432293167;U001-O00F:2.222665503319494;U001-O00E:2.2488086228062683;U001-Ti06:3.6649325797670493;U001-Cs04:4.059082888325478;U002-O00G:1.8439432402618947;U002-O00C:1.8475920773811734;U002-O00B:2.2264532501721392;U002-O00A:2.2415452076039433;U002-Ti07:3.6862691234283744;U002-Cs03:3.869237064800055;U002-Cs04:4.567962707082382;Cs03-O00A:2.9093618091359255;Cs03-O00D:3.299832740800593;Cs03-O00B:3.3120697523158955;Cs03-O00C:3.389123396785102;Cs03-O008:3.766128412305054;Cs03-Cs04:3.888792687031962;Cs04-O00F:3.492278506835779;Cs04-O00E:3.2803238042935905;Cs04-O00G:3.2440551197154193;Cs04-O00C:3.303651738169632;Cs04-O009:3.341121230836452;Cs04-O00D:3.632821371655196;Cs04-O00B:3.6484169683300576;Cs04-Cs04:3.9338957521529463;Cs04-Ti07:4.080962260799034;Cs05-O00A:3.2318673674708855;Cs05-O00D:3.240420378244197;Cs05-O00B:3.3751046911199607;Cs05-O00F:3.7308516045054056;Cs05-O00G:3.764169186034571;Cs05-Ti06:4.035519118560381;Cs05-Ti07:4.133710594322959;Ti06-O00F:1.771537036150876;Ti06-O00A:1.7928155388034386;Ti06-O008:2.0162403131827937;Ti06-O009:1.9552551436662697;Ti06-Ti07:3.067457174482228;Ti06-Ti06:3.1215719395020107;Ti07-O00B:1.7770393666837017;Ti07-O00E:1.7929116606624667;Ti07-O008:1.9504729482905276;Ti07-O009:1.9939664193925088;Ti07-Ti07:3.1152049544956113;
bonderrors: U001-O00D:0.0019850975764102658;U001-O00F:0.0015281430541841325;U001-O00E:0.0014580913830282126;U001-Ti06:0.00023555722629431915;U001-Cs04:0.00030838175664832726;U002-O00G:0.0024133291980196667;U002-O00C:0.002469081340148927;U002-O00B:0.001532064048177797;U002-O00A:0.0014978231523090281;U002-Ti07:0.0002704276825544711;U002-Cs03:0.00022427648392651296;U002-Cs04:0.0003484374168622154;Cs03-O00A:0.001688175239865985;Cs03-O00D:0.002034347457734514;Cs03-O00B:0.0017623983198962808;Cs03-O00C:0.0028474086681743024;Cs03-O008:0.0018339214916489614;Cs03-Cs04:0.0003428690520854049;Cs04-O00F:0.002515605955594381;Cs04-O00E:0.001803715367753477;Cs04-O00G:0.0017487407554786396;Cs04-O00C:0.0019114875508742719;Cs04-O009:0.0018768019850170712;Cs04-O00D:0.0024838815820511333;Cs04-O00B:0.0022401955663085824;Cs04-Cs04:0.0006869273574099362;Cs04-Ti07:0.0004008567388753558;Cs05-O00A:0.0019382531901861366;Cs05-O00D:0.002441165540200032;Cs05-O00B:0.002185312161560666;Cs05-O00F:0.0026867013889917773;Cs05-O00G:0.0030364390036779;Cs05-Ti06:0.00041157165267215716;Cs05-Ti07:0.0005258199018284721;Ti06-O00F:0.0014854434246509426;Ti06-O00A:0.0016112267835935738;Ti06-O008:0.0013995821852327782;Ti06-O009:0.0012162891927175483;Ti06-Ti07:0.00035858723083706246;Ti06-Ti06:0.0004825814056264108;Ti07-O00B:0.0016808614627510689;Ti07-O00E:0.0014589282929593766;Ti07-O008:0.0012377102038263824;Ti07-O009:0.001369317318219423;Ti07-Ti07:0.0005018957625499725;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_21750_autored
Stats-GetHklStat: TotalReflections:97005;UniqueReflections:11940;DataCount:11940;FriedelOppositesMerged:1;InconsistentEquivalents:1;SystematicAbsencesRemoved:58;MinD:0.43674773572070974;MaxD:8.215891499999998;LimDmin:0.28502;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.0577557825208205;Rsigma:0.028853861655532637;MeanIOverSigma:18.820680101291284;Completeness:0.9688412852969815;MaxIndices:(16, 36, 18);MinIndices:(-17, 0, 0);FileMaxIndices:(17, 36, 18);FileMinIndices:(-17, -35, -18);ReflectionAPotMax:18;FriedelPairCount:19627;Redundancy:(15004, 9827, 7237, 5996, 3136, 155, 6);
Cell-Stats: a:7.52093(10);b:16.4318(2);c:7.96985(10);alpha:90;beta:102.7395(10);gamma:90;volume:960.69(2);Z:4;Zprime:1;
CIF-stats: mu:20.338;F000:1208.323;tot_reflIns:96947.0;wavelength:0.57004;goof:0.9889;R_all:0.0314;R1:0.0251;wR2:0.0589;last Shift:-0.0009;U_anoms:((-8.14, 6), (10.46, 4));U001_ueq:(0.01355, 2);U002_ueq:(0.01309, 2);Cs03_ueq:(0.03364, 5);Cs04_ueq:(0.0307, 9);Cs05_ueq:(0.04021, 14);Ti06_ueq:(0.01037, 4);Ti07_ueq:(0.01115, 4);O008_ueq:(0.0213, 3);O009_ueq:(0.0205, 2);O00A_ueq:(0.0245, 3);O00B_ueq:(0.028, 3);O00C_ueq:(0.0306, 5);O00D_ueq:(0.0357, 4);O00E_ueq:(0.029, 4);O00F_ueq:(0.0348, 5);O00G_ueq:(0.0293, 5);
NoSpherA2_Dict:
refine_dict: max_peak:2.9418041894842126;max_hole:-4.441585737345641;res_rms:0.35180936904266974;goof:0.9889;max_shift_over_esd:-0.0009338171009978835;hooft_str:None;R1_all:0.03138311852229916;R1_gt:0.025069813676663215;wR2:0.0589230884869949
bondlengths: U001-O00D:1.8353029316953722;U001-O00F:2.221815584407278;U001-O00E:2.2499513449744453;U001-Ti06:3.6651409657028275;U001-Cs04:4.059393436124137;U002-O00G:1.8447241300269621;U002-O00C:1.848694628627391;U002-O00B:2.225388172774056;U002-O00A:2.2406823921491523;U002-Ti07:3.6865257121824637;U002-Cs03:3.8693946979213747;U002-Cs04:4.5682820302038785;Cs03-O00A:2.908688195208953;Cs03-O00D:3.2988581060814637;Cs03-O00B:3.31193525609432;Cs03-O00C:3.3874825866249942;Cs03-O008:3.7661672304960234;Cs03-Cs04:3.8889473269685024;Cs04-O00F:3.495799640678783;Cs04-O00E:3.2791507926425987;Cs04-O00G:3.243730021210413;Cs04-O00C:3.3043775608287755;Cs04-O009:3.3364644323928117;Cs04-O00D:3.630838592174939;Cs04-O00B:3.6510521258837874;Cs04-Cs04:3.933419149377707;Cs04-Ti07:4.081063343364649;Cs05-O00A:3.2321276205747607;Cs05-O00D:3.237762379361485;Cs05-O00B:3.372917517057235;Cs05-O00F:3.72739181882919;Cs05-O00G:3.7614160045669447;Cs05-Ti06:4.036035319257354;Cs05-Ti07:4.134215135198376;Ti06-O00F:1.7716727610158745;Ti06-O00A:1.7943099739610124;Ti06-O008:2.016986588771011;Ti06-O009:1.9555180765430253;Ti06-Ti07:3.067519806807401;Ti06-Ti06:3.122524766439665;Ti07-O00B:1.7790164086604887;Ti07-O00E:1.792895632390605;Ti07-O008:1.9500975536897522;Ti07-O009:1.9968967970238645;Ti07-Ti07:3.1151123740684175;
bonderrors: U001-O00D:0.001986313327822;U001-O00F:0.0015363694554664355;U001-O00E:0.0014549947869350237;U001-Ti06:0.0002327341502995198;U001-Cs04:0.0003099191814823608;U002-O00G:0.002366374355326904;U002-O00C:0.00241532760282093;U002-O00B:0.0015530454063046246;U002-O00A:0.0014621092276359182;U002-Ti07:0.0002671031712821901;U002-Cs03:0.00022348622755979705;U002-Cs04:0.000346966838705548;Cs03-O00A:0.0016585993612852606;Cs03-O00D:0.002053391932493035;Cs03-O00B:0.0017748609020128395;Cs03-O00C:0.002886756289020815;Cs03-O008:0.0018076006536595947;Cs03-Cs04:0.0003426094449422192;Cs04-O00F:0.002511642856324814;Cs04-O00E:0.0017969377712012526;Cs04-O00G:0.0017128323277982589;Cs04-O00C:0.0019132699318863487;Cs04-O009:0.0018444871644036171;Cs04-O00D:0.002470305343379098;Cs04-O00B:0.002242443709820081;Cs04-Cs04:0.0006861508156625185;Cs04-Ti07:0.00039572186098249746;Cs05-O00A:0.001936842209125693;Cs05-O00D:0.0024404212718292786;Cs05-O00B:0.002173574369612474;Cs05-O00F:0.0026751642679318077;Cs05-O00G:0.0030007295946705864;Cs05-Ti06:0.00040587878533319787;Cs05-Ti07:0.0005198386219319183;Ti06-O00F:0.0014834785365369547;Ti06-O00A:0.0015749725879758139;Ti06-O008:0.001379356456734605;Ti06-O009:0.0012043280945231636;Ti06-Ti07:0.00035283541501126094;Ti06-Ti06:0.00047755884963184085;Ti07-O00B:0.0016796775680278386;Ti07-O00E:0.0014400338450438848;Ti07-O008:0.0012245912177700825;Ti07-O009:0.0013627257978162095;Ti07-Ti07:0.0004959850578071503;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_21735_autored
Stats-GetHklStat: TotalReflections:96824;UniqueReflections:11910;DataCount:11910;FriedelOppositesMerged:1;InconsistentEquivalents:0;SystematicAbsencesRemoved:58;MinD:0.43673583366998403;MaxD:8.21581;LimDmin:0.28522;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.053817959024131466;Rsigma:0.027175203704333094;MeanIOverSigma:19.91398334841569;Completeness:0.9664854337417836;MaxIndices:(16, 36, 18);MinIndices:(-17, 0, 0);FileMaxIndices:(17, 36, 18);FileMinIndices:(-17, -35, -18);ReflectionAPotMax:18;FriedelPairCount:19574;Redundancy:(14952, 9808, 7228, 5964, 3155, 151, 5);
Cell-Stats: a:7.52039(10);b:16.4316(2);c:7.96926(10);alpha:90;beta:102.741(1);gamma:90;volume:960.53(2);Z:4;Zprime:1;
CIF-stats: mu:20.341;F000:1208.323;tot_reflIns:96766.0;wavelength:0.57044;goof:0.9885;R_all:0.0298;R1:0.0238;wR2:0.0546;last Shift:0.0004;U_anoms:((-8.01, 5), (10.41, 4));U001_ueq:(0.01348, 2);U002_ueq:(0.01303, 2);Cs03_ueq:(0.0336, 5);Cs04_ueq:(0.03067, 8);Cs05_ueq:(0.04037, 13);Ti06_ueq:(0.01032, 3);Ti07_ueq:(0.01103, 4);O008_ueq:(0.0214, 2);O009_ueq:(0.0201, 2);O00A_ueq:(0.0241, 3);O00B_ueq:(0.0276, 3);O00C_ueq:(0.031, 5);O00D_ueq:(0.0362, 4);O00E_ueq:(0.0289, 3);O00F_ueq:(0.0347, 4);O00G_ueq:(0.0299, 5);
NoSpherA2_Dict:
refine_dict: max_peak:2.780663195346829;max_hole:-3.7964272998267963;res_rms:0.3411609869025899;goof:0.9885;max_shift_over_esd:0.0003839270964073038;hooft_str:None;R1_all:0.029757120013992326;R1_gt:0.023800201811457682;wR2:0.05459246919791228
bondlengths: U001-O00D:1.8352362503211739;U001-O00F:2.22086889670422;U001-O00E:2.247480579968051;U001-Ti06:3.6648802948319665;U001-Cs04:4.059173180997664;U002-O00G:1.8413541837978653;U002-O00C:1.8454105591639673;U002-O00B:2.2265438925989627;U002-O00A:2.2429964854391993;U002-Ti07:3.6863133437112343;U002-Cs03:3.8689309096411812;U002-Cs04:4.567901355531934;Cs03-O00A:2.909048222068055;Cs03-O00D:3.299666049579471;Cs03-O00B:3.3114487787933475;Cs03-O00C:3.3842622059798027;Cs03-O008:3.764751135298332;Cs03-Cs04:3.8887398894621246;Cs04-O00F:3.497081162599326;Cs04-O00E:3.280353445431055;Cs04-O00G:3.246229115120607;Cs04-O00C:3.3073594331627034;Cs04-O009:3.33978864270743;Cs04-O00D:3.6300775258366236;Cs04-O00B:3.6492652201778575;Cs04-Cs04:3.933380681995293;Cs04-Ti07:4.080644136101322;Cs05-O00A:3.231648069941054;Cs05-O00D:3.2353867239927983;Cs05-O00B:3.373379426742799;Cs05-O00F:3.726094246235542;Cs05-O00G:3.763057454329418;Cs05-Ti06:4.03564325274246;Cs05-Ti07:4.133532412219463;Ti06-O00F:1.7715425816026282;Ti06-O00A:1.7918632091039535;Ti06-O008:2.0152913539069437;Ti06-O009:1.9542046370873125;Ti06-Ti07:3.067562618459037;Ti06-Ti06:3.1216016713845933;Ti07-O00B:1.7775996827201173;Ti07-O00E:1.7932708513630298;Ti07-O008:1.950383357932978;Ti07-O009:1.9957491347681335;Ti07-Ti07:3.1153413318044016;
bonderrors: U001-O00D:0.001893102246870767;U001-O00F:0.0014522058569727834;U001-O00E:0.0013716119776983795;U001-Ti06:0.00022180652399391871;U001-Cs04:0.0002915259622454732;U002-O00G:0.0022381056083125715;U002-O00C:0.002250589133712159;U002-O00B:0.0014384830222356339;U002-O00A:0.001380410906059832;U002-Ti07:0.00025340698611778554;U002-Cs03:0.0002115032991143946;U002-Cs04:0.000326565029178318;Cs03-O00A:0.0015521111695804527;Cs03-O00D:0.001964306538009355;Cs03-O00B:0.0016422624872729503;Cs03-O00C:0.0027483575481730724;Cs03-O008:0.0017051991754666342;Cs03-Cs04:0.0003211906763454578;Cs04-O00F:0.0023595287079939747;Cs04-O00E:0.0016876587004048046;Cs04-O00G:0.0016278835412463174;Cs04-O00C:0.001798765613768422;Cs04-O009:0.0017216915639472609;Cs04-O00D:0.0023551521246445244;Cs04-O00B:0.002077602804191094;Cs04-Cs04:0.0006405680002650502;Cs04-Ti07:0.00037547820327924966;Cs05-O00A:0.0018063432275756061;Cs05-O00D:0.0022929701010473828;Cs05-O00B:0.0020415909990586342;Cs05-O00F:0.0025028976874593455;Cs05-O00G:0.0028846960044280785;Cs05-Ti06:0.00038318713105934345;Cs05-Ti07:0.0004904084857678316;Ti06-O00F:0.0014024887200088485;Ti06-O00A:0.0014811575926893883;Ti06-O008:0.0013325136880005578;Ti06-O009:0.0011313309225886613;Ti06-Ti07:0.0003355284781598569;Ti06-Ti06:0.00045490862894933864;Ti07-O00B:0.0015529038122634759;Ti07-O00E:0.0013437771999955178;Ti07-O008:0.0011548697618842952;Ti07-O009:0.0012616332686171512;Ti07-Ti07:0.00047101255823846336;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_21100
Stats-GetHklStat: TotalReflections:86694;UniqueReflections:10886;DataCount:10886;FriedelOppositesMerged:1;InconsistentEquivalents:0;SystematicAbsencesRemoved:54;MinD:0.45019551941014313;MaxD:8.215200499999998;LimDmin:0.2938;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.04612905934612942;Rsigma:0.02514340557088175;MeanIOverSigma:22.81506980515065;Completeness:0.9672145713016437;MaxIndices:(16, 34, 17);MinIndices:(-16, 0, 0);FileMaxIndices:(16, 34, 17);FileMinIndices:(-16, -34, -17);ReflectionAPotMax:18;FriedelPairCount:17681;Redundancy:(13810, 9086, 6450, 5330, 2641, 136, 3);
Cell-Stats: a:7.52006(10);b:16.4304(2);c:7.96815(10);alpha:90;beta:102.7363(10);gamma:90;volume:960.30(2);Z:4;Zprime:1;
CIF-stats: mu:20.346;F000:1208.323;tot_reflIns:86640.0;wavelength:0.5876;goof:1.003;R_all:0.0271;R1:0.0224;wR2:0.049;last Shift:-0.001;U_anoms:((-8.54, 5), (10.85, 4));U001_ueq:(0.0131, 2);U002_ueq:(0.01269, 2);Cs03_ueq:(0.03303, 5);Cs04_ueq:(0.03019, 8);Cs05_ueq:(0.04001, 13);Ti06_ueq:(0.00991, 3);Ti07_ueq:(0.01054, 4);O008_ueq:(0.0203, 2);O009_ueq:(0.0196, 2);O00A_ueq:(0.0243, 3);O00B_ueq:(0.0272, 3);O00C_ueq:(0.0305, 5);O00D_ueq:(0.0353, 4);O00E_ueq:(0.0282, 3);O00F_ueq:(0.0338, 4);O00G_ueq:(0.0292, 4);
NoSpherA2_Dict:
refine_dict: max_peak:3.1897737986385444;max_hole:-4.127409534402446;res_rms:0.31385855550732233;goof:1.003;max_shift_over_esd:-0.0009859066326938725;hooft_str:None;R1_all:0.02706367931990982;R1_gt:0.022375641733577197;wR2:0.04895948829834312
bondlengths: U001-O00D:1.8308660549870774;U001-O00F:2.220261155862276;U001-O00E:2.2461364939492867;U001-Ti06:3.6646466125800847;U001-Cs04:4.059220299556758;U002-O00G:1.8443156701957282;U002-O00C:1.844821140595366;U002-O00B:2.2243400984886375;U002-O00A:2.2398491321651517;U002-Ti07:3.6862910522043375;U002-Cs03:3.8689182130345765;U002-Cs04:4.567292374191616;Cs03-O00A:2.9102536674992057;Cs03-O00D:3.3012058888955247;Cs03-O00B:3.309981391734867;Cs03-O00C:3.3872958178890245;Cs03-O008:3.7669016812318166;Cs03-Cs04:3.888284256379403;Cs04-O00F:3.4914760828867095;Cs04-O00E:3.2804146676102093;Cs04-O00G:3.2440481688074247;Cs04-O00C:3.3060136923161223;Cs04-O009:3.3397311116069512;Cs04-O00D:3.6337415072681862;Cs04-O00B:3.649747231450376;Cs04-Cs04:3.9325637233429545;Cs04-Ti07:4.080191109992322;Cs05-O00A:3.2317602482019967;Cs05-O00D:3.2417729192661957;Cs05-O00B:3.3737126567640323;Cs05-O00F:3.7295248749264074;Cs05-O00G:3.7614962609638534;Cs05-Ti06:4.034944590091378;Cs05-Ti07:4.134502331328887;Ti06-O00F:1.7748380175986938;Ti06-O00A:1.792812599886745;Ti06-O008:2.0166254859605393;Ti06-O009:1.9557665114429224;Ti06-Ti07:3.0674719556493346;Ti06-Ti06:3.1221733316577636;Ti07-O00B:1.7802030102565256;Ti07-O00E:1.7939647397930232;Ti07-O008:1.9505349548456836;Ti07-O009:1.9956025379679532;Ti07-Ti07:3.1150094924599867;
bonderrors: U001-O00D:0.001851502984719735;U001-O00F:0.0014151846030409703;U001-O00E:0.0013217713458746347;U001-Ti06:0.00022112270543780705;U001-Cs04:0.00028595677794694983;U002-O00G:0.0022273834062323896;U002-O00C:0.0022744854943714515;U002-O00B:0.0014356928859815157;U002-O00A:0.001368879073251054;U002-Ti07:0.0002505609263116029;U002-Cs03:0.00020744111153313366;U002-Cs04:0.0003259778441026623;Cs03-O00A:0.00155020739335717;Cs03-O00D:0.0019015168483698893;Cs03-O00B:0.001623791534797042;Cs03-O00C:0.002684215782444313;Cs03-O008:0.0016487762476405596;Cs03-Cs04:0.0003156044497022513;Cs04-O00F:0.0022791279775089025;Cs04-O00E:0.0016639793395960467;Cs04-O00G:0.001620204733885115;Cs04-O00C:0.0017911308735955875;Cs04-O009:0.0016865465616990368;Cs04-O00D:0.002291613304092617;Cs04-O00B:0.002043551181715432;Cs04-Cs04:0.0006371216747170539;Cs04-Ti07:0.00037171054694036933;Cs05-O00A:0.0018124800125492056;Cs05-O00D:0.0022257970097123757;Cs05-O00B:0.0020094112112819516;Cs05-O00F:0.0024291094582991487;Cs05-O00G:0.002817310363125617;Cs05-Ti06:0.0003862953148193989;Cs05-Ti07:0.00048557465224273694;Ti06-O00F:0.0013707417241052707;Ti06-O00A:0.0014850873547699757;Ti06-O008:0.0012966204168090036;Ti06-O009:0.001113323069620074;Ti06-Ti07:0.00033232827759903556;Ti06-Ti06:0.0004516242874504853;Ti07-O00B:0.0015737314660624578;Ti07-O00E:0.001330804229779386;Ti07-O008:0.0011313770307410681;Ti07-O009:0.0012451589479095084;Ti07-Ti07:0.0004654362068972827;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_20970_autored
Stats-GetHklStat: TotalReflections:86774;UniqueReflections:10717;DataCount:10717;FriedelOppositesMerged:1;InconsistentEquivalents:0;SystematicAbsencesRemoved:50;MinD:0.4526874191328503;MaxD:8.2147775;LimDmin:0.29562;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.04706939519996196;Rsigma:0.023175690126532016;MeanIOverSigma:23.635257623292244;Completeness:0.9675002256928771;MaxIndices:(16, 34, 17);MinIndices:(-16, 0, 0);FileMaxIndices:(16, 34, 17);FileMinIndices:(-16, -34, -17);ReflectionAPotMax:18;FriedelPairCount:17627;Redundancy:(13511, 8931, 6450, 5304, 2791, 142, 4);
Cell-Stats: a:7.52063(10);b:16.4296(2);c:7.96898(10);alpha:90;beta:102.7358(10);gamma:90;volume:960.43(2);Z:4;Zprime:1;
CIF-stats: mu:20.344;F000:1208.323;tot_reflIns:86724.0;wavelength:0.59124;goof:0.9961;R_all:0.0267;R1:0.0227;wR2:0.0541;last Shift:-0.0009;U_anoms:((-11.08, 5), (12.12, 4));U001_ueq:(0.01377, 2);U002_ueq:(0.01318, 2);Cs03_ueq:(0.03369, 5);Cs04_ueq:(0.03083, 9);Cs05_ueq:(0.04049, 13);Ti06_ueq:(0.01054, 4);Ti07_ueq:(0.01121, 4);O008_ueq:(0.0216, 2);O009_ueq:(0.0207, 2);O00A_ueq:(0.0246, 3);O00B_ueq:(0.0274, 3);O00C_ueq:(0.0304, 5);O00D_ueq:(0.036, 4);O00E_ueq:(0.0285, 3);O00F_ueq:(0.0349, 4);O00G_ueq:(0.0298, 5);
NoSpherA2_Dict:
refine_dict: max_peak:3.7953161207043498;max_hole:-3.5709872095459603;res_rms:0.2950565998432928;goof:0.9961;max_shift_over_esd:-0.0008929963809901526;hooft_str:None;R1_all:0.026724976153891536;R1_gt:0.022682529986881087;wR2:0.05409723806015372
bondlengths: U001-O00D:1.8317995570733172;U001-O00F:2.220987991932577;U001-O00E:2.248934514501521;U001-Ti06:3.6648998315585017;U001-Cs04:4.058959148199615;U002-O00G:1.8442183958218858;U002-O00C:1.8501640585297574;U002-O00B:2.2266787989422134;U002-O00A:2.2403375314868206;U002-Ti07:3.6862339227072294;U002-Cs03:3.8693549686723654;U002-Cs04:4.5667638039697005;Cs03-O00A:2.9102757310933765;Cs03-O00D:3.302490052136764;Cs03-O00B:3.310043384142327;Cs03-O00C:3.383558808995666;Cs03-O008:3.7648724927349235;Cs03-Cs04:3.888581133271217;Cs04-O00F:3.492712125048692;Cs04-O00E:3.279675885354181;Cs04-O00G:3.244784658263185;Cs04-O00C:3.3043309864242727;Cs04-O009:3.339576102019072;Cs04-O00D:3.6284456267144183;Cs04-O00B:3.6478021188226086;Cs04-Cs04:3.9335103857101976;Cs04-Ti07:4.080435613890146;Cs05-O00A:3.232256164027276;Cs05-O00D:3.238130560860868;Cs05-O00B:3.3746309136142347;Cs05-O00F:3.7284729899700113;Cs05-O00G:3.764353597791908;Cs05-Ti06:4.034412577234728;Cs05-Ti07:4.13399579946348;Ti06-O00F:1.7749240109501392;Ti06-O00A:1.7922754084755184;Ti06-O008:2.018320387823052;Ti06-O009:1.954013756251242;Ti06-Ti07:3.067645299510559;Ti06-Ti06:3.1226931753190303;Ti07-O00B:1.778114775205154;Ti07-O00E:1.7932385655913672;Ti07-O008:1.9502157740412152;Ti07-O009:1.99698960803872;Ti07-Ti07:3.1157350093679956;
bonderrors: U001-O00D:0.001903855695329785;U001-O00F:0.001457945364765841;U001-O00E:0.0013590317429507492;U001-Ti06:0.0002234020639777073;U001-Cs04:0.00029286153141729325;U002-O00G:0.0022645647425849898;U002-O00C:0.0022922751105791017;U002-O00B:0.001449697071508968;U002-O00A:0.0014009728894336247;U002-Ti07:0.00025572665240763276;U002-Cs03:0.0002141057334876154;U002-Cs04:0.0003347321827914129;Cs03-O00A:0.0015668593023360532;Cs03-O00D:0.001971047547246592;Cs03-O00B:0.0016434414425079331;Cs03-O00C:0.0026976326938812855;Cs03-O008:0.0017428575089759423;Cs03-Cs04:0.00032474453553823287;Cs04-O00F:0.0024014426981078425;Cs04-O00E:0.0016793026199476931;Cs04-O00G:0.0016476433711137624;Cs04-O00C:0.0018047831888375456;Cs04-O009:0.0017766669946442644;Cs04-O00D:0.0023556847159711875;Cs04-O00B:0.0020806358001181032;Cs04-Cs04:0.0006602203625025154;Cs04-Ti07:0.00038111031324476307;Cs05-O00A:0.0018424987603461666;Cs05-O00D:0.0023035510984661723;Cs05-O00B:0.0020469300919990535;Cs05-O00F:0.0025520138957342343;Cs05-O00G:0.0029062131569736267;Cs05-Ti06:0.0003906720838335359;Cs05-Ti07:0.0005010789624453154;Ti06-O00F:0.0014210562282539869;Ti06-O00A:0.0015061532338751446;Ti06-O008:0.001343451633231325;Ti06-O009:0.0011418579128361337;Ti06-Ti07:0.00033883173586937807;Ti06-Ti06:0.000460085973721145;Ti07-O00B:0.001589430761727082;Ti07-O00E:0.0013656055667945598;Ti07-O008:0.0011818017524552733;Ti07-O009:0.0012897886491421312;Ti07-Ti07:0.00047619675939122814;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_20962_autored
Stats-GetHklStat: TotalReflections:86658;UniqueReflections:10701;DataCount:10701;FriedelOppositesMerged:1;InconsistentEquivalents:0;SystematicAbsencesRemoved:50;MinD:0.4532308182134188;MaxD:8.214984499999998;LimDmin:0.295735;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.04782188377167399;Rsigma:0.023170435539512285;MeanIOverSigma:23.073081667282764;Completeness:0.9696447988401595;MaxIndices:(16, 34, 17);MinIndices:(-16, 0, 0);FileMaxIndices:(16, 34, 17);FileMinIndices:(-16, -34, -17);ReflectionAPotMax:18;FriedelPairCount:17586;Redundancy:(13476, 8921, 6449, 5297, 2785, 142, 4);
Cell-Stats: a:7.52097(10);b:16.4300(2);c:7.96894(10);alpha:90;beta:102.735(1);gamma:90;volume:960.49(2);Z:4;Zprime:1;
CIF-stats: mu:20.342;F000:1208.323;tot_reflIns:86608.0;wavelength:0.59147;goof:1.0057;R_all:0.026;R1:0.0219;wR2:0.0516;last Shift:-0.0005;U_anoms:((-13.52, 5), (10.16, 3));U001_ueq:(0.0136, 2);U002_ueq:(0.0132, 2);Cs03_ueq:(0.03373, 5);Cs04_ueq:(0.03073, 8);Cs05_ueq:(0.04045, 12);Ti06_ueq:(0.01051, 3);Ti07_ueq:(0.01118, 3);O008_ueq:(0.0216, 2);O009_ueq:(0.0204, 2);O00A_ueq:(0.0249, 2);O00B_ueq:(0.0274, 3);O00C_ueq:(0.0313, 4);O00D_ueq:(0.0359, 4);O00E_ueq:(0.0289, 3);O00F_ueq:(0.0343, 4);O00G_ueq:(0.0299, 4);
NoSpherA2_Dict:
refine_dict: max_peak:2.3882527768516093;max_hole:-3.3316520015651983;res_rms:0.2687618487132875;goof:1.0057;max_shift_over_esd:-0.0005387158702735671;hooft_str:None;R1_all:0.026003213823584125;R1_gt:0.021871888305920812;wR2:0.051579507616351376
bondlengths: U001-O00D:1.8360736599582097;U001-O00F:2.2208222112121243;U001-O00E:2.2488837386167884;U001-Ti06:3.664902838257733;U001-Cs04:4.059405368058632;U002-O00G:1.8455877849902527;U002-O00C:1.8487692546212735;U002-O00B:2.225762468148668;U002-O00A:2.2408425407204215;U002-Ti07:3.686255537378027;U002-Cs03:3.869408837467721;U002-Cs04:4.5669690856008325;Cs03-O00A:2.9099504357838937;Cs03-O00D:3.2972250803707635;Cs03-O00B:3.310200473263953;Cs03-O00C:3.389129288530623;Cs03-O008:3.7670236126909296;Cs03-Cs04:3.8886642270262066;Cs04-O00F:3.494507214155772;Cs04-O00E:3.2783176113909023;Cs04-O00G:3.2438344282670157;Cs04-O00C:3.3027492835320738;Cs04-O009:3.3402812120027234;Cs04-O00D:3.631517095375723;Cs04-O00B:3.6469340016796346;Cs04-Cs04:3.933141939551871;Cs04-Ti07:4.0800010025187685;Cs05-O00A:3.2313510344532217;Cs05-O00D:3.2392052267044193;Cs05-O00B:3.375982444048857;Cs05-O00F:3.7263976751284833;Cs05-O00G:3.7627628188184308;Cs05-Ti06:4.035186060617949;Cs05-Ti07:4.134112840301896;Ti06-O00F:1.775090807950776;Ti06-O00A:1.7929202888652673;Ti06-O008:2.016942196146918;Ti06-O009:1.9538676294041062;Ti06-Ti07:3.0671746491050134;Ti06-Ti06:3.1221634828355254;Ti07-O00B:1.7786449232067476;Ti07-O00E:1.7939428118117968;Ti07-O008:1.949877479243038;Ti07-O009:1.9963212958837808;Ti07-Ti07:3.116057058906397;
bonderrors: U001-O00D:0.0017054633779407305;U001-O00F:0.0012983675032912094;U001-O00E:0.0012338297697932577;U001-Ti06:0.00020166093680828862;U001-Cs04:0.00026251118020256884;U002-O00G:0.0020419991279426253;U002-O00C:0.0020772461325933365;U002-O00B:0.0012951709119250773;U002-O00A:0.0012656712690805607;U002-Ti07:0.00023154220700302225;U002-Cs03:0.00019455688058517777;U002-Cs04:0.0003015337950429172;Cs03-O00A:0.001418583857144349;Cs03-O00D:0.0017617348009314434;Cs03-O00B:0.0014810902979702375;Cs03-O00C:0.0024608306556411406;Cs03-O008:0.0015590546829327137;Cs03-Cs04:0.0002917265858523107;Cs04-O00F:0.0021033638552511663;Cs04-O00E:0.0015061658046801136;Cs04-O00G:0.0014862207915232058;Cs04-O00C:0.0016336068169285518;Cs04-O009:0.001559073945634756;Cs04-O00D:0.0020859754999068406;Cs04-O00B:0.0018555994984071759;Cs04-Cs04:0.0005945445457555078;Cs04-Ti07:0.00034279485724580337;Cs05-O00A:0.0016529608123595865;Cs05-O00D:0.0020611277648863295;Cs05-O00B:0.001819603033024205;Cs05-O00F:0.0022355396008943724;Cs05-O00G:0.00262324620609088;Cs05-Ti06:0.0003508536438939093;Cs05-Ti07:0.00044719143590062023;Ti06-O00F:0.0012535554480638236;Ti06-O00A:0.0013655600553145574;Ti06-O008:0.001209920071245241;Ti06-O009:0.0010269531735374424;Ti06-Ti07:0.00030465194503331714;Ti06-Ti06:0.0004145783543749969;Ti07-O00B:0.0014242908397471242;Ti07-O00E:0.001230135210247563;Ti07-O008:0.0010567313663675077;Ti07-O009:0.001164838190452376;Ti07-Ti07:0.0004285917607027676;
Weight:True
Nr. NPD:0
+++++++++++++++++++
DATANAME:HL18_rt_20930
Stats-GetHklStat: TotalReflections:84737;UniqueReflections:10626;DataCount:10626;FriedelOppositesMerged:1;InconsistentEquivalents:0;SystematicAbsencesRemoved:52;MinD:0.45410202296635704;MaxD:8.214832499999998;LimDmin:0.296185;LimDmax:100.0;FilteredOff:0;OmittedByUser:0;OmittedReflections:0;IntensityTransformed:0;Rint:0.03983992767618952;Rsigma:0.021218056472910682;MeanIOverSigma:26.113424282191353;Completeness:0.9688183807439825;MaxIndices:(16, 34, 17);MinIndices:(-16, 0, 0);FileMaxIndices:(16, 34, 17);FileMinIndices:(-16, -34, -17);ReflectionAPotMax:18;FriedelPairCount:17287;Redundancy:(13480, 8917, 6307, 5145, 2618, 134, 4);
Cell-Stats: a:7.52026(10);b:16.4297(2);c:7.96802(10);alpha:90;beta:102.7361(10);gamma:90;volume:960.27(2);Z:4;Zprime:1;
CIF-stats: mu:20.347;F000:1208.323;tot_reflIns:84685.0;wavelength:0.59237;goof:1.0057;R_all:0.0254;R1:0.0215;wR2:0.0515;last Shift:-0.0001;U_anoms:((-10.53, 5), (8.21, 4));U001_ueq:(0.01312, 2);U002_ueq:(0.01271, 2);Cs03_ueq:(0.03321, 5);Cs04_ueq:(0.03039, 8);Cs05_ueq:(0.04009, 12);Ti06_ueq:(0.01005, 3);Ti07_ueq:(0.01075, 3);O008_ueq:(0.021, 2);O009_ueq:(0.02, 2);O00A_ueq:(0.0239, 2);O00B_ueq:(0.0269, 3);O00C_ueq:(0.031, 4);O00D_ueq:(0.0359, 4);O00E_ueq:(0.029, 3);O00F_ueq:(0.0344, 4);O00G_ueq:(0.0298, 4);
NoSpherA2_Dict:
refine_dict: max_peak:4.783211296618346;max_hole:-3.3710353081788864;res_rms:0.269093183329879;goof:1.0057;max_shift_over_esd:-0.00014617467866078396;hooft_str:None;R1_all:0.025429143351782243;R1_gt:0.02148488741978481;wR2:0.05150260741607236
bondlengths: U001-O00D:1.833793517332989;U001-O00F:2.2216983611528436;U001-O00E:2.248895125284196;U001-Ti06:3.664763918101032;U001-Cs04:4.058773446059688;U002-O00G:1.8416269001723404;U002-O00C:1.849140674717281;U002-O00B:2.2249942893488415;U002-O00A:2.2419113303517455;U002-Ti07:3.685933178394868;U002-Cs03:3.8690375588121366;U002-Cs04:4.566676755388027;Cs03-O00A:2.9098062579950024;Cs03-O00D:3.299151303916835;Cs03-O00B:3.3105339157428544;Cs03-O00C:3.3869054203433837;Cs03-O008:3.76516002960512;Cs03-Cs04:3.888539040376582;Cs04-O00F:3.4932858222486454;Cs04-O00E:3.2779877710394505;Cs04-O00G:3.2467567721290362;Cs04-O00C:3.303466456565021;Cs04-O009:3.337686442332046;Cs04-O00D:3.63145846140454;Cs04-O00B:3.6479575803571787;Cs04-Cs04:3.9322366859603597;Cs04-Ti07:4.079584930052913;Cs05-O00A:3.2302904233067995;Cs05-O00D:3.2398568059098927;Cs05-O00B:3.375258849266655;Cs05-O00F:3.7267042352687945;Cs05-O00G:3.7640663919762067;Cs05-Ti06:4.034464177178331;Cs05-Ti07:4.134202122536257;Ti06-O00F:1.7747835333112807;Ti06-O00A:1.7915824062078873;Ti06-O008:2.016096018764191;Ti06-O009:1.9548363951703063;Ti06-Ti07:3.067286406696234;Ti06-Ti06:3.1217911619770202;Ti07-O00B:1.778600732734863;Ti07-O00E:1.793733236447185;Ti07-O008:1.9511072851289413;Ti07-O009:1.996973260540466;Ti07-Ti07:3.1151450022920413;
bonderrors: U001-O00D:0.0017674257367951583;U001-O00F:0.0013199753434717683;U001-O00E:0.0012738867032163702;U001-Ti06:0.00020517497010942492;U001-Cs04:0.00027248505112759905;U002-O00G:0.0021127455779580834;U002-O00C:0.0021755989393043565;U002-O00B:0.0013156562412128142;U002-O00A:0.0012697726789741017;U002-Ti07:0.0002326240787512898;U002-Cs03:0.00019918730105560197;U002-Cs04:0.00031022122310037195;Cs03-O00A:0.001432478952548652;Cs03-O00D:0.0018155931417232877;Cs03-O00B:0.001503242898662377;Cs03-O00C:0.0025603750489613516;Cs03-O008:0.00158297161550336;Cs03-Cs04:0.0003020234822670972;Cs04-O00F:0.0022137837843518604;Cs04-O00E:0.0015932681456578242;Cs04-O00G:0.001534757790303712;Cs04-O00C:0.0017061478710911676;Cs04-O009:0.0016053366998585695;Cs04-O00D:0.0021795367089181353;Cs04-O00B:0.001919690154709566;Cs04-Cs04:0.0006108298428414011;Cs04-Ti07:0.0003519491436479629;Cs05-O00A:0.0016767669108684678;Cs05-O00D:0.0021606875978018403;Cs05-O00B:0.0018766370239211166;Cs05-O00F:0.0023552905034755194;Cs05-O00G:0.0027020610124021097;Cs05-Ti06:0.0003597095547761139;Cs05-Ti07:0.0004629270500721587;Ti06-O00F:0.0012836378411158768;Ti06-O00A:0.0013623602380155718;Ti06-O008:0.0012086702575546536;Ti06-O009:0.0010454465306117143;Ti06-Ti07:0.00030808090672989274;Ti06-Ti06:0.0004178997580911577;Ti07-O00B:0.0014396216979276324;Ti07-O00E:0.001283140901618938;Ti07-O008:0.0010684902152648646;Ti07-O009:0.0011845684099286277;Ti07-Ti07:0.00043284607243968145;
Weight:True
Nr. NPD:0
+++++++++++++++++++