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 : -0.0679  ±0.0000



 parameter     value     sigma  95% conf

         a   5.68778   0.00017   0.00039
  cell vol  184.0041    0.0167    0.0379

residuals:  standard, average, and maximum deviations:-
sd (2T) = 0.0002  aad (2T) =0.0002  maxdev (2T) =0.0004
sigmafit =  0.0470
students t =  2.26



Reciprocal cell parameters:

                  a*
params     0.1758157
sigma      0.0000053



Observed and fitted results:  {dependent-variable residuals >2sd are bulleted}
(2-Theta observations corrected by ZeroShift of -0.0679)

 no     h   k   l        d(obs)   d(calc)    res(d)      2T.obs   2T.calc   res(2T)
  1     1   1   1       3.28380   3.28384  -0.00003      27.133    27.133     0.000
  2     2   0   0       2.84388   2.84389  -0.00001      31.431    31.431     0.000
  3     2   1   0       2.54368   2.54365   0.00003      35.255    35.255    -0.000 *
  4     2   1   1       2.32203   2.32202   0.00001      38.748    38.748    -0.000
  5     2   2   0       2.01093   2.01093  -0.00000      45.046    45.046     0.000
  6     3   1   1       1.71493   1.71493  -0.00000      53.381    53.381     0.000
  7     2   2   2       1.64193   1.64192   0.00001      55.957    55.957    -0.000 *
  8     3   0   2       1.57750   1.57751  -0.00000      58.458    58.458     0.000
  9     3   1   2       1.52012   1.52012  -0.00000      60.893    60.893     0.000
 10     3   2   1       1.52012   1.52012  -0.00000      60.893    60.893     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)%

  7     2   2   2         0.136    -0.896    -2.256    0.0389     -17.1

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