Data for final "|Fobs|" extraction by FULLPROF
Na/COO test P21/a
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 9.0000 0.7995 0.0000 80.00 0.0000
40 0.01 0.40 0.40 0.40 0.20 10.00 0.02 130.00 0.000 0.000
10.40 2746.58
11.40 2372.05
12.98 1955.90
14.56 1706.21
15.56 1622.98
18.14 1464.84
20.14 1364.97
21.12 1332.06
28.08 1404.55
35.04 1794.20
40.60 1893.88
48.14 1830.45
59.48 1540.48
67.82 1231.80
116.68 1065.34
1.00 10.00
130.00 170.00
11 !Number of refined parameters
-0.0857 11.00 0.0000 0.00 0.0000 0.00 0.000000 0.00 0
Na/COO
0 0 0 1.0 0.0 0.0 2 0 0 0 0 0.00 0 5 0
P 21/A <-- Space group symbol
0.10000E-01 0.3369 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
0.01735 0.02924 0.02184 0.0000 0.0000 0.0000 0.0000 0 U V W X Y Siz12
51.00 41.00 31.00 0.00 0.00 0.00 0.00
10.421800 5.257038 3.483561 90.000000 93.096504 90.000000 Cell params
81.00000 91.00000 101.00000 0.00000 111.00000 0.00000
1.00000 0.00000 0.07615 0.06018 0.00000 0.00000 O1 O2 A-symtry Params
0.00 0.00 61.00 71.00 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: 02/12/97 Time: 08:41:51.76
=> PCR file code: naoxa0
=> DAT file code: naoxa0
=> Title: Na/COO test P21/a
==> 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* 9.00
=> Cos(Monochromator angle)= 0.7995
=> Absorption correction (muR-eff): 0.0000
==> Angular range, step and number of points:
2Thmin: 10.0000 2Thmax: 130.0000 Step: 0.0200 No. of points: 6001
=> Pattern Matching (fixed scale) for phase: 1
=> Scor: 3.6012
==> RESULTS OF REFINEMENT:
=> No. of fitted parameters: 11
------------------------------------------------------------------------------
=> Phase No. 1 Na/COO P 21/A
------------------------------------------------------------------------------
=> No. of reflections: 647
==> PROFILE PARAMETERS:
=> Cell parameters :
10.42216 0.00017
5.25735 0.00008
3.48323 0.00006
90.00000 0.00000
93.09876 0.00092
90.00000 0.00000
=> Overall scale factor : 0.010000000 0.000000000
=> ETA(p-V) or M(P-VII) : 0.34921 0.00280
=> Overall Tem. factor : 0.00000 0.00000
=> Halfwidth parameters : 0.03405 0.00251
0.00830 0.00261
0.02634 0.00060
=> Preferred orientation: 1.00000 0.00000
0.00000 0.00000
=> Asymmetry parameters : 0.08540 0.00437
0.06058 0.00079
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: -0.0826 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: 5552
=> Rp: 4.23 Rwp: 5.79 Rexp: 1.50 Chi2: 15.0 L.S. refinement
=> Conventional Rietveld R-factors ==>
=> Rp: 6.05 Rwp: 7.60 Rexp: 1.96 Chi2: 15.0
=> Deviance: 0.867E+05 Dev* : 15.61
=> DW-Stat.: 0.2251 DW-exp: 1.9208
=> N-sigma of the GoF: 736.611
=> Phase: 1
=> Bragg R-factor: 1.98 Vol: 190.577 Fract(%): 0.00
=> Rf-factor= 1.16 ATZ: 0.000 Brindley: 1.0000
The extracted "|Fobs|"
Phase no.: 1 Na/COO 2 0 0 84.42 0.67 1 1 0 32.25 0.66 2 1 0 39.42 0.91 0 0 1 93.76 1.11 2 0 -1 125.43 1.21 0 1 1 106.02 0.55 3 1 0 127.20 0.57 1 1 -1 278.97 0.73 2 0 1 223.20 0.55 1 1 1 86.29 0.79 0 2 0 94.37 1.18 4 0 0 298.63 1.24 2 1 -1 96.22 0.70 1 2 0 0.17 0.01 2 1 1 92.58 1.10 2 2 0 75.46 0.86 4 1 0 230.01 1.05 3 1 -1 32.75 1.38 3 1 1 175.74 1.25 4 0 -1 156.91 1.78 0 2 1 6.02 0.61 3 2 0 20.14 1.80 1 2 -1 43.54 1.53 1 2 1 177.45 1.27 4 0 1 163.19 1.49 4 1 -1 45.59 1.56 2 2 -1 119.47 1.38 5 1 0 14.82 0.79 2 2 1 171.86 1.49 4 1 1 20.34 2.20 4 2 0 92.13 1.77 3 2 -1 174.27 1.62 3 2 1 145.06 1.73 0 0 2 192.04 2.27 6 0 0 110.05 1.11 5 1 -1 113.18 1.04 1 3 0 113.99 1.05 2 0 -2 178.82 2.57 2 3 0 213.57 1.50 4 2 -1 128.88 0.82 5 1 1 91.68 0.67 0 1 2 76.68 0.85 6 1 0 120.32 1.36 1 1 -2 49.80 0.70 5 2 0 28.60 1.48 2 0 2 181.65 2.60 1 1 2 63.73 1.12 4 2 1 39.27 2.26 2 1 -2 42.11 2.50 6 0 -1 79.52 3.48 0 3 1 75.15 1.37 3 3 0 108.33 1.76 1 3 -1 59.34 1.96 2 1 2 41.08 1.33 1 3 1 10.32 2.39 3 1 -2 57.98 1.45 6 0 1 116.38 2.06 6 1 -1 85.00 1.43 2 3 -1 62.21 2.28 5 2 -1 68.76 2.20 2 3 1 29.52 2.93 4 0 -2 94.41 3.58 3 1 2 78.20 2.39 6 1 1 54.10 1.34 5 2 1 81.63 1.60 4 3 0 67.82 1.31 0 2 2 35.07 0.66 6 2 0 91.25 1.77 1 2 -2 35.33 0.82 3 3 -1 65.82 2.16 7 1 0 110.94 2.03 1 2 2 77.54 1.15 4 1 -2 83.55 1.24 2 2 -2 95.12 1.70 3 3 1 93.49 1.67 4 0 2 117.15 2.05 2 2 2 18.86 7.18 4 1 2 35.16 5.31 3 2 -2 9.82 1.11 6 2 -1 11.40 1.07 4 3 -1 56.08 3.37 7 1 -1 57.20 3.44 5 3 0 10.66 5.03 5 1 -2 33.10 3.70 4 3 1 30.24 3.22 3 2 2 36.07 2.68 6 2 1 56.71 2.84 0 4 0 34.30 1.73 1 4 0 104.06 3.30 8 0 0 1.74 0.08 7 1 1 0.12 0.01 7 2 0 12.82 2.64 4 2 -2 37.96 4.59 2 4 0 76.24 4.17 5 3 -1 35.48 2.70 8 1 0 67.71 1.99 6 0 -2 93.62 2.72 5 1 2 58.63 1.66 4 2 2 56.19 3.93 8 0 -1 82.47 3.84 5 3 1 37.27 1.64 0 3 2 76.92 2.20 6 3 0 87.84 1.97 7 2 -1 56.21 1.20 1 3 -2 47.28 1.00 0 4 1 66.34 1.54 3 4 0 57.46 1.40 6 1 -2 25.04 0.78 1 4 -1 6.63 0.71 1 3 2 53.84 3.73 1 4 1 38.37 2.25 5 2 -2 39.96 2.54 2 3 -2 73.03 3.57 8 1 -1 36.13 2.84 2 4 -1 20.64 4.20 8 0 1 35.46 2.88 6 0 2 58.21 2.71 7 2 1 107.40 3.05 2 4 1 78.10 1.55 2 3 2 122.12 2.44 3 3 -2 50.37 4.31 6 3 -1 35.14 2.57 4 4 0 32.22 2.88 8 1 1 89.36 2.78 6 1 2 79.71 1.91 8 2 0 57.05 1.34 3 4 -1 56.00 1.31 5 2 2 47.88 1.13 0 0 3 30.80 5.39 3 4 1 119.76 3.96 3 3 2 41.47 1.36 6 3 1 56.54 2.19 2 0 -3 35.70 3.32 6 2 -2 84.46 4.24 7 1 -2 92.81 2.46 7 3 0 78.41 1.98 0 1 3 49.90 1.28 4 3 -2 49.50 1.26 1 1 -3 50.46 1.31 9 1 0 43.52 1.93 8 2 -1 85.88 4.01 4 4 -1 67.49 2.25 1 1 3 49.82 1.65 2 0 3 56.14 1.92 2 1 -3 34.42 1.23 5 4 0 42.23 6.27 4 4 1 66.93 5.59 4 3 2 69.94 4.36 2 1 3 37.20 2.19 3 1 -3 75.46 3.87 7 3 -1 33.61 1.74 9 1 -1 32.82 1.70 8 2 1 31.00 1.80 6 2 2 47.54 3.26 4 0 -3 74.26 6.98 5 3 -2 48.38 3.64 7 1 2 32.77 3.14 8 0 -2 76.90 8.54 5 4 -1 55.30 4.06 7 3 1 31.66 3.03 7 2 -2 33.47 3.29 0 2 3 33.08 2.05 1 2 -3 36.26 2.12 3 1 3 41.51 1.90 4 1 -3 62.31 2.03 9 2 0 79.81 2.49 9 1 1 76.60 2.39 1 2 3 87.51 3.26 5 4 1 58.33 1.96 2 2 -3 53.14 1.67 0 4 2 50.87 1.36 8 1 -2 57.66 1.50 6 4 0 76.04 1.85 1 4 -2 77.72 1.85 1 5 0 70.72 1.72 8 3 0 67.71 1.89 5 3 2 65.43 1.88 10 0 0 143.36 5.38 1 4 2 23.34 1.02 4 0 3 14.53 0.89 2 4 -2 46.46 6.03 2 5 0 40.58 3.46 2 2 3 50.72 3.01 3 2 -3 66.57 3.46 9 2 -1 63.83 3.27 6 3 -2 44.75 3.40 2 4 2 39.17 3.82 10 1 0 36.20 3.68 4 1 3 23.19 2.34 5 1 -3 55.42 4.39 8 0 2 57.18 4.23 7 2 2 36.00 2.67 3 4 -2 40.09 2.65 8 3 -1 35.82 2.36 6 4 -1 35.23 2.41 10 0 -1 49.75 3.44 0 5 1 124.10 4.38 3 5 0 65.26 2.21 1 5 -1 28.30 1.69 3 2 3 38.39 4.74 1 5 1 25.80 3.38 4 2 -3 7.73 1.19 9 2 1 1.01 0.19 8 1 2 6.74 1.33 3 4 2 76.55 4.86 6 4 1 51.40 2.86 10 1 -1 36.16 2.03 2 5 -1 34.34 2.56 8 2 -2 30.04 2.31 6 0 -3 48.12 3.07 8 3 1 49.10 2.94 6 3 2 68.22 3.85 2 5 1 54.78 3.43 7 4 0 28.33 1.94 4 4 -2 35.04 2.87 10 0 1 53.06 5.23 4 5 0 86.89 6.64 5 1 3 16.25 1.35 6 1 -3 17.68 1.58 9 1 -2 27.83 3.07 3 5 -1 34.55 3.92 7 3 -2 55.97 4.37 10 2 0 35.55 2.49 0 3 3 26.19 1.71 1 3 -3 26.34 1.69 10 1 1 41.38 2.33 4 2 3 42.69 2.38 9 3 0 42.29 2.34 5 2 -3 41.84 2.47 3 5 1 55.10 3.82 4 4 2 28.51 2.55 1 3 3 30.07 2.72 2 3 -3 51.72 4.39 7 4 -1 87.14 5.09 5 4 -2 61.25 6.56 8 2 2 71.93 4.96 10 2 -1 44.11 3.20 4 5 -1 60.11 4.60 2 3 3 18.87 1.65 3 3 -3 6.08 0.59 9 3 -1 27.21 2.54 6 0 3 46.20 4.25 7 4 1 84.64 5.09 5 5 0 40.46 2.42 4 5 1 62.64 6.47 7 3 2 39.15 4.22 11 1 0 21.10 2.83 5 2 3 67.50 6.60 6 1 3 30.98 2.49 6 2 -3 24.17 1.90 9 1 2 24.31 1.87 9 2 -2 26.19 2.04 7 1 -3 26.60 2.10 8 4 0 26.19 2.07 5 4 2 25.87 2.10 3 3 3 9.86 4.39 10 2 1 12.22 6.30 4 3 -3 10.15 5.83 9 3 1 9.66 6.62 10 0 -2 47.86 13.17 8 3 -2 63.09 5.82 5 5 -1 57.70 3.59 11 1 -1 56.02 3.48 6 4 -2 41.05 3.00 8 4 -1 53.73 9.89 10 1 -2 7.89 1.31 5 5 1 9.54 1.44 0 5 2 41.03 4.67 6 5 0 43.83 5.17 1 5 -2 13.98 2.04 10 3 0 13.98 6.24 1 5 2 22.81 8.87 4 3 3 18.72 5.61 5 3 -3 32.13 8.12 2 5 -2 7.37 1.87 11 2 0 17.62 3.68 8 0 -3 53.31 10.57 11 1 1 35.41 7.29 6 2 3 21.09 5.30 8 4 1 20.36 5.18 9 2 2 13.36 3.59 6 4 2 10.80 3.13 7 2 -3 8.43 2.59 2 5 2 38.70 9.21 8 3 2 36.64 6.14 7 1 3 37.02 6.09 8 1 -3 11.82 1.79 3 5 -2 18.19 2.51 6 5 -1 28.80 3.70 10 3 -1 28.88 3.72 0 6 0 36.37 4.87 11 2 -1 54.35 4.72 1 6 0 54.48 4.74 10 0 2 43.64 4.31 7 4 -2 11.83 2.02 0 0 4 12.02 3.11 0 4 3 8.65 2.29 1 4 -3 11.48 3.12 9 4 0 33.07 8.48 12 0 0 32.07 8.55 2 0 -4 34.66 6.51 3 5 2 23.03 4.09 6 5 1 17.73 2.79 10 2 -2 20.87 2.93 2 6 0 23.26 3.16 1 4 3 31.64 3.94 2 4 -3 36.51 4.47 5 3 3 17.98 2.04 6 3 -3 55.31 4.50 10 1 2 51.43 4.14 9 3 -2 35.45 2.97 1 1 -4 10.13 1.07 7 5 0 18.67 1.95 0 1 4 30.13 3.54 4 5 -2 36.30 4.39 10 3 1 20.66 3.51 12 1 0 26.51 5.23 2 1 -4 29.31 6.80 12 0 -1 54.54 6.80 11 2 1 32.58 3.54 2 4 3 31.15 3.31 3 4 -3 26.61 2.62 1 1 4 32.54 3.16 9 4 -1 42.95 4.20 2 0 4 37.83 3.65 0 6 1 0.01 0.00