Data as prepared for FULLPROF for cell confirmation
PDCR60.RAW SAUPOUDRE/presse FENTES: 1;1;ECH;1;0.05;0.05 P21/m 0 5 1 15 2 0 1 1 0 0 1 0 0 0 0 0 0 0 0 1 0 1 0 0 0 1 1 0 1 0 0 2 0 0 1.540560 1.544390 0.5000 90.0000 7.5000 0.7995 0.0000 80.00 0.0000 40 0.01 0.30 0.30 0.30 0.30 10.00 0.02 120.00 0.000 0.000 10.00 1040.21 10.54 981.28 12.54 783.87 13.28 730.83 14.74 654.22 16.20 612.97 18.02 536.37 20.74 489.22 27.30 400.83 40.42 386.10 74.66 371.36 86.86 318.33 103.80 315.38 110.16 330.11 119.08 327.17 1.00 10.00 100.00 170.00 10 !Number of refined parameters 0.0138 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0 PDCR 0 0 0 1.0 0.0 0.0 2 0 0 0 0 0.00 0 5 0 P 21/M <-- Space group symbol 0.10000E-02 0.4297 0.0000 0.0000 0.0000 0.0000 0 Scale ETA Bov Strain 0.00000 21.00 0.00 0.00 0.00 0.00 0.06000-0.03048 0.03078 0.0000 0.0000 0.0000 0.0000 0 U V W X Y Siz12 0.00 41.00 31.00 0.00 0.00 0.00 0.00 7.769073 11.574376 11.850466 90.000000 105.469017 90.000000 Cell params 51.00000 61.00000 71.00000 0.00000 81.00000 0.00000 1.00000 0.00000 0.08020 0.05841 0.00000 0.00000 O1 O2 A-symtry Params 0.00 0.00 91.00 101.00 0.00 0.00
Results
******************************************************* *** PROGRAM FULLPROF (Version 3.1d - Jul96-LLB JRC) *** ******************************************************* Rietveld, Profile Matching & Integrated Intensity Refinement of X-ray and/or Neutron Data Date: 02/17/97 Time: 14:04:22.17 => PCR file code: pdcr0 => DAT file code: pdcr0 => Title: PDCR60.RAW SAUPOUDRE/presse FENTES: 1;1;ECH;1;0.05;0.05 P21/m ==> 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 => Base of peaks: 2.0*HW* 7.50 => Cos(Monochromator angle)= 0.7995 => Absorption correction (muR-eff): 0.0000 ==> Angular range, step and number of points: 2Thmin: 10.0000 2Thmax: 120.0000 Step: 0.0200 No. of points: 5501 => Pattern Matching (fixed scale) for phase: 1 => Scor: 2.8090 ==> RESULTS OF REFINEMENT: => No. of fitted parameters: 10 ------------------------------------------------------------------------------ => Phase No. 1 PDCR P 21/M ------------------------------------------------------------------------------ => No. of reflections: 3215 ==> PROFILE PARAMETERS: => Cell parameters : 7.76907 0.00018 11.57438 0.00031 11.85047 0.00031 90.00000 0.00000 105.46902 0.00135 90.00000 0.00000 => Overall scale factor : 0.001000000 0.000000000 => ETA(p-V) or M(P-VII) : 0.42971 0.00383 => Overall Tem. factor : 0.00000 0.00000 => Halfwidth parameters : 0.06000 0.00000 -0.03048 0.00141 0.03078 0.00038 => Preferred orientation: 1.00000 0.00000 0.00000 0.00000 => Asymmetry parameters : 0.08020 0.00305 0.05841 0.00058 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: 0.0138 0.0012 => Cos( theta)-shift parameter : 0.0000 0.0000 => Sin(2theta)-shift parameter : 0.0000 0.0000 ==> RELIABILITY FACTORS FOR POINTS WITH BRAGG CONTRIBUTIONS: => N-P+C: 4490 => Rp: 4.24 Rwp: 5.99 Rexp: 2.81 Chi2: 4.54 L.S. refinement => Conventional Rietveld R-factors ==> => Rp: 6.26 Rwp: 8.13 Rexp: 3.81 Chi2: 4.54 => Deviance: 0.208E+05 Dev* : 4.622 => DW-Stat.: 0.5517 DW-exp: 1.9119 => N-sigma of the GoF: 167.867 => Phase: 1 => Bragg R-factor: 2.12 Vol: 1027.017 Fract(%): 0.00 => Rf-factor= 1.05 ATZ: 0.000 Brindley: 1.0000