******************************************************* *** PROGRAM FULLPROF (Version 3.5 - Dec97-LLB JRC) *** ******************************************************* Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data Date: 05/17/98 Time: 14:52:06.65 => PCR file code: zhu3f => DAT file code: zhu3f => Title: Co etc Siemens 2 Zhu P21 ==> 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: 1.54056 1.54439 => Cos(Monochromator angle)= 0.7998 => Absorption correction (muR-eff): 0.0000 => Base of peaks: 2.0*HW* 12.00 ==> Angular range, step and number of points: 2Thmin: 10.0000 2Thmax: 119.6000 Step: 0.0200 No. of points: 5481 => Crystal Structure Refinement for phase: 1 => Crystal Structure Refinement for phase: 2 => Scor: 3.9945 ==> RESULTS OF REFINEMENT: => No. of fitted parameters: 68 ------------------------------------------------------------------------------ => Phase No. 1 Co ..; Number 2, Zhu P 21 ------------------------------------------------------------------------------ => No. of reflections: 1566 ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. CO 0.81924( 45) 0.25000( 0) 0.44084( 37) 2.386( 69) 1.000( 0) N1 0.25833( 176) 0.88339( 172) 0.80249( 201) 1.348(131) 1.000( 0) N2 0.26357( 173) 0.89498( 139) 0.37444( 191) 1.348(131) 1.000( 0) N3 0.89351( 155) 0.11257( 123) 0.27144( 239) 1.348(131) 1.000( 0) N4 0.43276( 174) 0.66193( 142) 0.63573( 182) 1.348(131) 1.000( 0) N5 0.89911( 157) 0.11876( 150) 0.66785( 216) 1.348(131) 1.000( 0) O1 0.08108( 166) 0.35148( 146) 0.53731( 180) 3.347(171) 1.000( 0) C 0.20961( 297) 0.27979( 221) 0.55736( 290) 3.347(171) 1.000( 0) O2 0.26034( 197) 0.15583( 167) 0.62048( 182) 3.347(171) 1.000( 0) O3 0.34280( 185) 0.36892( 134) 0.54025( 156) 3.347(171) 1.000( 0) N6 0.19485( 248) 0.29963( 205) 0.03302( 236) 4.194(196) 1.000( 0) O4 0.35044( 155) 0.37852( 151) 0.03622( 147) 4.194(196) 1.000( 0) O5 0.20045( 178) 0.17702( 170) 0.10564( 169) 4.194(196) 1.000( 0) O6 0.05668( 184) 0.37582( 137) 0.02297( 164) 4.194(196) 1.000( 0) OW 0.58831( 133) 0.14792( 123) 0.88557( 140) 1.653(321) 1.000( 0) ==> PROFILE PARAMETERS: => Cell parameters : 7.67330 0.00036 9.63979 0.00052 7.08519 0.00033 90.00000 0.00000 106.19521 0.00284 90.00000 0.00000 => Overall scale factor : 0.010231242 0.000059577 => ETA(p-V) or M(P-VII) : 0.51949 0.00874 => Overall Tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.25000 0.00000 -0.26927 0.00485 0.12780 0.00169 => Preferred orientation: 1.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.14365 0.00178 0.03507 0.00069 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 ------------------------------------------------------------------------------ => Phase No. 2 Co ..; Number 2, Zhu P 21 ------------------------------------------------------------------------------ => No. of reflections: 10 ==> ATOM PARAMETERS: Name x sx y sy z sz B sB occ. socc. CO 0.81924( 45) 0.25000( 0) 0.44084( 37) 2.386( 69) 1.000( 0) N1 0.25833( 176) 0.88339( 172) 0.80249( 201) 1.348(131) 1.000( 0) N2 0.26357( 173) 0.89498( 139) 0.37444( 191) 1.348(131) 1.000( 0) N3 0.89351( 155) 0.11257( 123) 0.27144( 239) 1.348(131) 1.000( 0) N4 0.43276( 174) 0.66193( 142) 0.63573( 182) 1.348(131) 1.000( 0) N5 0.89911( 157) 0.11876( 150) 0.66785( 216) 1.348(131) 1.000( 0) O1 0.08108( 166) 0.35148( 146) 0.53731( 180) 3.347(171) 1.000( 0) C 0.20961( 297) 0.27979( 221) 0.55736( 290) 3.347(171) 1.000( 0) O2 0.26034( 197) 0.15583( 167) 0.62048( 182) 3.347(171) 1.000( 0) O3 0.34280( 185) 0.36892( 134) 0.54025( 156) 3.347(171) 1.000( 0) N6 0.19485( 248) 0.29963( 205) 0.03302( 236) 4.194(196) 1.000( 0) O4 0.35044( 155) 0.37852( 151) 0.03622( 147) 4.194(196) 1.000( 0) O5 0.20045( 178) 0.17702( 170) 0.10564( 169) 4.194(196) 1.000( 0) O6 0.05668( 184) 0.37582( 137) 0.02297( 164) 4.194(196) 1.000( 0) OW 0.58831( 133) 0.14792( 123) 0.88557( 140) 1.653(321) 1.000( 0) ==> PROFILE PARAMETERS: => Cell parameters : 7.67330 0.00036 9.63979 0.00052 7.08519 0.00033 90.00000 0.00000 106.19521 0.00284 90.00000 0.00000 => Overall scale factor : 0.010231242 0.000059577 => ETA(p-V) or M(P-VII) : 0.34564 0.01400 => Overall Tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.25000 0.00000 -0.26927 0.00485 0.11364 0.00162 => Preferred orientation: 1.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.14365 0.00178 0.03507 0.00069 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: 0.0070 0.0020 => Background Polynomial Parameters ==> 320.489 2.87551 -171.102 14.3543 2545.85 63.5454 653.466 153.905 -14655.5 521.635 -15227.8 400.899 => Cos( theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS WITH ALL NON-EXCLUDED POINTS: => Cycle: 20 => MaxCycle: 20 => N-P+C: 5413 => Rp: 6.28 Rwp: 8.20 Rexp: 2.77 Chi2: 8.75 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 10.0 Rwp: 11.9 Rexp: 4.04 Chi2: 8.75 => Deviance: 0.488E+05 Dev* : 9.007 => DW-Stat.: 0.2607 DW-exp: 1.9413 => N-sigma of the GoF: 402.945 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS: => N-P+C: 5413 => Rp: 6.28 Rwp: 8.20 Rexp: 2.77 Chi2: 8.75 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 10.0 Rwp: 11.9 Rexp: 4.04 Chi2: 8.75 => Deviance: 0.488E+05 Dev* : 9.007 => DW-Stat.: 0.2607 DW-exp: 1.9413 => N-sigma of the GoF: 402.945 => Phase: 1 => Bragg R-factor: 5.29 Vol: 503.287( 0.043) Fract(%): 0.00( 0.00) => Rf-factor= 5.66 ATZ: 0.000 Brindley: 1.0000 => Phase: 2 => Bragg R-factor: 1.53 Vol: 503.287( 0.043) Fract(%): 0.00( 0.00) => Rf-factor= 3.38 ATZ: 0.000 Brindley: 1.0000 => Run finished at Date: 05/17/98 Time: 15:26:52.99