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 : -0.0266 ±0.0000 parameter value sigma 95% conf a 5.68519 0.00017 0.00039 cell vol 183.7529 0.0167 0.0378 residuals: standard, average, and maximum deviations:- sd (2T) = 0.0002 aad (2T) =0.0002 maxdev (2T) =0.0004 sigmafit = 0.0498 students t = 2.26 Reciprocal cell parameters: a* params 0.1758957 sigma 0.0000053 Observed and fitted results: {dependent-variable residuals >2sd are bulleted} (2-Theta observations corrected by ZeroShift of -0.0266) no h k l d(obs) d(calc) res(d) 2T.obs 2T.calc res(2T) 1 1 1 1 3.28234 3.28234 -0.00000 27.145 27.145 0.000 2 2 0 0 2.84261 2.84259 0.00002 31.445 31.446 -0.000 3 2 1 0 2.54247 2.54249 -0.00003 35.272 35.272 0.000 4 2 1 1 2.32098 2.32097 0.00001 38.766 38.767 -0.000 5 2 2 0 2.01003 2.01002 0.00001 45.067 45.068 -0.000 6 3 1 1 1.71414 1.71415 -0.00000 53.407 53.407 0.000 7 2 2 2 1.64117 1.64117 -0.00001 55.985 55.985 0.000 8 3 0 2 1.57678 1.57679 -0.00001 58.487 58.487 0.000 9 3 1 2 1.51944 1.51943 0.00001 60.923 60.924 -0.000 10 3 2 1 1.51944 1.51943 0.00001 60.923 60.924 -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 0.659 1.562 0.0462 -7.2 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