Output from program UnitCell - method of TJB Holland & SAT Redfern 1995 sample title: Synthetic spinel refined in cubic system, using wavelength 1.540593 Å minimising the sum of squares of residuals in 2 theta Weighted assuming a value of sigma(2theta) = 0.005 deg Cell parameter errors scale in direct proportion to this weighting value refined ZeroShift 2 theta : -0.1058 ±0.0000 parameter value sigma 95% conf a 5.68639 0.00017 0.00039 cell vol 183.8696 0.0167 0.0378 residuals: standard, average, and maximum deviations:- sd (2T) = 0.0004 aad (2T) =0.0003 maxdev (2T) =0.0007 sigmafit = 0.0843 students t = 2.26 Reciprocal cell parameters: a* params 0.1758585 sigma 0.0000053 Observed and fitted results: {dependent-variable residuals >2sd are bulleted} (2-Theta observations corrected by ZeroShift of -0.1058) no h k l d(obs) d(calc) res(d) 2T.obs 2T.calc res(2T) 1 1 1 1 3.28296 3.28304 -0.00008 27.140 27.140 0.001 * 2 2 0 0 2.84325 2.84320 0.00005 31.438 31.439 -0.001 3 2 1 0 2.54304 2.54303 0.00001 35.264 35.264 -0.000 4 2 1 1 2.32145 2.32146 -0.00001 38.758 38.758 0.000 5 2 2 0 2.01046 2.01044 0.00002 45.057 45.058 -0.000 6 3 1 1 1.71451 1.71451 -0.00000 53.395 53.395 0.000 7 2 2 2 1.64152 1.64152 0.00000 55.972 55.972 -0.000 8 3 0 2 1.57710 1.57712 -0.00002 58.474 58.473 0.001 * 9 3 1 2 1.51976 1.51975 0.00000 60.909 60.909 -0.000 10 3 2 1 1.51976 1.51975 0.00000 60.909 60.909 -0.000 Regression diagnostics (for deletion of each observation i): (a) potentially deleterious or influential observations affecting the fit: no h k l hat dfFits Rstudt sigma[i] d(sig)% 8 3 0 2 0.151 0.882 2.092 0.0719 -14.7 limit : 0.200 0.632 2.000 (b) observations most strongly affecting the parameter values DfBetas: cell parameter changes (as % of their standard deviations): no h k l da dV