*******************************************************
*** PROGRAM FULLPROF (Version 3.1d - Jul96-LLB JRC) ***
*******************************************************
Rietveld, Profile Matching & Integrated Intensity
Refinement of X-ray and/or Neutron Data
Date: 02/18/97 Time: 14:49:01.55
=> PCR file code: pdcr1
=> DAT file code: pdcr1
=> Title: PDCR60.RAW SAUPOUDRE/presse FENTES: 1;1;ECH;1;0.05;0.05 P21/C
==> 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
=> Crystal Structure Refinement for phase: 1
=> Scor: 5.4931
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 35
------------------------------------------------------------------------------
=> Phase No. 1 PDCR P 21/C
------------------------------------------------------------------------------
=> No. of reflections: 3043
==> ATOM PARAMETERS:
Name x sx y sy z sz B sB occ. socc.
PD1 0.00000( 0) 0.00000( 0) 0.00000( 0) 3.436(150) 0.050( 0)
PD2 0.00000( 0) 0.00000( 0) 0.50000( 0) 3.436(150) 0.050( 0)
CR1 0.37763( 122) 0.25543( 156) 0.81984( 91) 8.302(271) 0.100( 0)
CR2 0.70975( 141) 0.25813( 161) 0.72624( 96) 8.302(271) 0.100( 0)
N1 0.28824( 270) 0.01407( 231) 0.04792( 180) -4.758(182) 0.100( 0)
O1 0.67400( 286) 0.16363( 166) 0.62326( 178) -4.758(182) 0.100( 0)
O2 0.34038( 251) 0.09982( 187) 0.80943( 165) -4.758(182) 0.100( 0)
==> PROFILE PARAMETERS:
=> Cell parameters :
7.76953 0.00082
11.57663 0.00124
11.85398 0.00130
90.00000 0.00000
105.47634 0.00456
90.00000 0.00000
=> Overall scale factor : 0.073615886 0.000740645
=> ETA(p-V) or M(P-VII) : 0.52016 0.01654
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.15895 0.00000
-0.06189 0.00726
0.03275 0.00181
=> Preferred orientation: 1.00000 0.00000
0.00000 0.00000
=> Asymmetry parameters : 0.08218 0.01321
0.04654 0.00190
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: 0.0243 0.0053
=> Background Polynomial Parameters ==>
293.623 7.77948
-529.460 41.0531
1432.24 149.800
2385.92 344.459
-7583.44 1164.08
-9835.79 881.902
=> 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: 5465
=> Rp: 15.8 Rwp: 22.4 Rexp: 2.99 Chi2: 56.1 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 24.6 Rwp: 31.7 Rexp: 4.24 Chi2: 56.1
=> Deviance: 0.370E+06 Dev* : 67.66
=> DW-Stat.: 0.0577 DW-exp: 1.9291
=> N-sigma of the GoF: 2879.695
=> Phase: 1
=> Bragg R-factor: 20.3 Vol: 1027.546 Fract(%): 0.00
=> Rf-factor= 11.2 ATZ: 0.000 Brindley: 1.0000