******************************************************* *** PROGRAM FULLPROF (Version 3.5 - Dec97-LLB JRC) *** ******************************************************* Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data Date: 05/19/98 Time: 21:12:43.57 => PCR file code: aldsync => DAT file code: aldsync => Title: C22H24N2O8HCl P212121 ==> CONDITIONS OF THIS RUN: => Global Refinement of X-ray powder diffraction data Bragg-Brentano or Debye-Scherrer geometry => The 5th default profile function was selected => Data supplied in free format => Wavelengths: 0.69200 0.69200 => Cos(Monochromator angle)= 0.0000 => Absorption correction (muR-eff): 0.0000 => Base of peaks: 2.0*HW* 6.00 ==> Angular range, step and number of points: 2Thmin: 2.1150 2Thmax: 40.0000 Step: 0.0050 No. of points: 7578 => Pattern Matching (fixed scale) for phase: 1 => Scor: 2.9981 ==> RESULTS OF REFINEMENT: => No. of fitted parameters: 9 ------------------------------------------------------------------------------ => Phase No. 1 C22H24N2O8HCl P 21 21 21 ------------------------------------------------------------------------------ => No. of reflections: 1307 ==> PROFILE PARAMETERS: => Cell parameters : 10.98018 0.00015 12.85223 0.00019 15.73334 0.00021 90.00000 0.00000 90.00000 0.00000 90.00000 0.00000 => Overall scale factor : 0.000010000 0.000000000 => ETA(p-V) or M(P-VII) : 0.36936 0.00221 => Overall Tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.00600 0.00000 0.00446 0.00016 0.00257 0.00001 => Preferred orientation: 1.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : -0.00601 0.00062 -0.00346 0.00010 0.00000 0.00000 0.00000 0.00000 => X and Y parameters : 0.00000 0.00000 0.00000 0.00000 => Strain parameters : 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 => Size parameters : 0.00000 0.00000 0.00000 0.00000 ==> GLOBAL PARAMETERS: => Zero-point: 0.0022 0.0002 => Cos( theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS: => Cycle: 40 => MaxCycle: 40 => N-P+C: 7490 => Rp:0.911 Rwp: 1.30 Rexp: 0.87 Chi2: 2.24 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 6.10 Rwp: 5.47 Rexp: 3.66 Chi2: 2.24 => Deviance: 0.170E+05 Dev* : 2.267 => DW-Stat.: 0.4625 DW-exp: 1.9308 => N-sigma of the GoF: 76.033 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS: => N-P+C: 7256 => Rp:0.913 Rwp: 1.31 Rexp: 0.86 Chi2: 2.28 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 5.99 Rwp: 5.44 Rexp: 3.60 Chi2: 2.28 => Deviance: 0.168E+05 Dev* : 2.309 => DW-Stat.: 0.4687 DW-exp: 1.9297 => N-sigma of the GoF: 77.346 => Phase: 1 => Bragg R-factor: 1.96 Vol: 2220.287( 0.054) Fract(%): 0.00( 0.00) => Rf-factor=0.968 ATZ: 0.000 Brindley: 1.0000 => Run finished at Date: 05/19/98 Time: 21:16:28.21