Data for "automatic" indexation by TREOR90
Na/COO 16.940 18.827 23.965 25.523 30.021 30.751 31.543 32.311 34.020 34.650 36.014 38.499 39.476 41.363 42.117 43.083 43.640 44.238 44.490 45.693 CHOICE=3,WAVE=1.54056, NIX=0,IDIV=0,MONOSET=7,MONO=130, CEM=20.0,VOL=200,D2=0.0004,D1=0.0002, END* 0.076
Results :
VERSION JANUARY 1990 Na/COO 16.940001 18.827000 23.965000 25.523001 30.021000 30.750999 31.542999 32.311001 34.020000 34.650002 36.014000 38.499001 39.476002 41.362999 42.117001 43.083000 43.639999 44.237999 44.490002 45.693001 STOP LIMITS FIGURE OF MERIT REQUIRED= 10 MAX NUMBER OF UNINDEXED LINES IN FIGURE OF MERIT TEST= 0 CUBIC,TETRAGONAL,HEXAGONAL AND ORTHOROMBIC SYMMETRY MAX CELL EDGE= 20.0 MAX CELL VOLUME= 200.0 D1= .000200 SSQTL= .050000 D2= .000400 WAVE= 1.540560 NUMBER OF TEST LINES= 19 IQ REQUIRED= 16 ** CUBIC TEST ********************* MAX. VOLUME= 200. SELECTED BASE LINES (1) (2) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 6 ** TETRAGONAL TEST **************** MAX. VOLUME= 200. SELECTED BASE LINES (1,2) (1,3) (2,3) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** HEXAGONAL TEST ***************** MAX. VOLUME= 200. SELECTED BASE LINES (1,2) (1,3) (2,3) BASE LINE ONE.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 BASE LINE TWO.(HKL)-MAX= 4 4 4 MAX H+K+L= 4 ** ORTHORHOMBIC TEST ************** MAX. VOLUME= 200. SELECTED BASE LINES (1,2,3) (1,2,4) (1,2,5) (1,3,4) (2,3,4) (1,2,6) BASE LINE ONE.(HKL)-MAX= 2 2 2 MAX H+K+L= 3 BASE LINE TWO.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 BASE LINE THREE.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 ** MONOCLINIC TEST **************** MAX. VOLUME= 200. MAX BETA ALLOWED= 130 DEG. (020)-SEARCH SELECTED BASE LINES (1,2,3,4) (1,2,3,5) (1,2,4,5) BASE LINE ONE.(HKL)-MAX= 2 2 2 MAX H+K+L= 2 BASE LINE TWO.(HKL)-MAX= 2 2 2 MAX H+K+L= 3 BASE LINE THREE.(HKL)-MAX= 2 2 2 MAX H+K+L= 3 BASE LINE FOUR.(HKL)-MAX= 2 2 2 MAX H+K+L= 4 NUMBER OF SINGLE INDEXED LINES = 17 TOTAL NUMBER OF LINES = 20 A = 10.422934 .002285 A ALFA = 90.000000 .000000 DEG B = 5.255809 .001233 A BETA = 93.089005 .012596 DEG C = 3.482512 .000997 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 190.50 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 2 0 0 .021888 .021910 -.000021 17.016 17.024 5.2064 1 1 0 .026966 .026957 .000009 18.903 18.900 4.6907 2 1 0 .043373 .043389 -.000016 24.041 24.046 3.6986 0 0 1 .049080 .049065 .000015 25.599 25.595 3.4769 -2 0 1 .067411 .067442 -.000030 30.097 30.104 2.9668 0 1 1 .070641 .070545 .000096 30.827 30.805 2.8982 3 1 0 .070776 30.857 -1 1 1 .074223 .074255 -.000032 31.619 31.626 2.8273 2 0 1 .074509 31.681 1 1 1 .077775 .077789 -.000014 32.387 32.390 2.7620 0 2 0 .085950 .085917 .000033 34.096 34.089 2.6274 -2 1 1 .089057 .088921 .000136 34.726 34.699 2.5812 2 1 1 .095954 .095988 -.000034 36.090 36.097 2.4867 4 1 0 .109104 .109119 -.000015 38.575 38.578 2.3320 -3 1 1 .114477 .114541 -.000065 39.552 39.564 2.2766 3 1 1 .125170 .125142 .000027 41.439 41.434 2.1772 -4 0 1 .129557 .129638 -.000081 42.193 42.207 2.1400 0 2 1 .134982 43.111 3 2 0 .135271 .135214 .000057 43.159 43.149 2.0943 -1 2 1 .138613 .138693 -.000080 43.716 43.729 2.0689 1 2 1 .142239 .142226 .000013 44.314 44.312 2.0424 4 0 1 .143779 .143772 .000007 44.566 44.565 2.0314 -4 1 1 .151224 .151117 .000107 45.769 45.752 1.9808 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 23 M( 20)= 50 AV.EPS.= .0000444 F 20 = 68.( .008767, 34) M( 20)= 50 AV.EPS.= .0000444 F 20 = 68.( .008767, 34) 0 LINES ARE UNINDEXED M-TEST= 50 UNINDEXED IN THE TEST= 0 THIS MAY BE THE SOLUTION !!! THE REFINEMENT OF THE CELL WILL NOW BE REPEATED THREE CYCLES MORE. --- GOOD LUCK ! CYCLE RESULTS .005477 .021479 .049065 .001767 .000000 .000000 .005477 .021479 .049065 .001767 .000000 .000000 .005477 .021479 .049065 .001767 .000000 .000000 NUMBER OF SINGLE INDEXED LINES = 17 TOTAL NUMBER OF LINES = 20 A = 10.422934 .002285 A ALFA = 90.000000 .000000 DEG B = 5.255809 .001233 A BETA = 93.089005 .012596 DEG C = 3.482512 .000997 A GAMMA = 90.000000 .000000 DEG UNIT CELL VOLUME = 190.50 A**3 H K L SST-OBS SST-CALC DELTA 2TH-OBS 2TH-CALC D-OBS FREE PARAM. 2 0 0 .021888 .021910 -.000021 17.016 17.024 5.2064 1 1 0 .026966 .026957 .000009 18.903 18.900 4.6907 2 1 0 .043373 .043389 -.000016 24.041 24.046 3.6986 0 0 1 .049080 .049065 .000015 25.599 25.595 3.4769 -2 0 1 .067411 .067442 -.000030 30.097 30.104 2.9668 0 1 1 .070641 .070545 .000096 30.827 30.805 2.8982 3 1 0 .070776 30.857 -1 1 1 .074223 .074255 -.000032 31.619 31.626 2.8273 2 0 1 .074509 31.681 1 1 1 .077775 .077789 -.000014 32.387 32.390 2.7620 0 2 0 .085950 .085917 .000033 34.096 34.089 2.6274 -2 1 1 .089057 .088921 .000136 34.726 34.699 2.5812 2 1 1 .095954 .095988 -.000034 36.090 36.097 2.4867 4 1 0 .109104 .109119 -.000015 38.575 38.578 2.3320 -3 1 1 .114477 .114541 -.000065 39.552 39.564 2.2766 3 1 1 .125170 .125142 .000027 41.439 41.434 2.1772 -4 0 1 .129557 .129638 -.000081 42.193 42.207 2.1400 0 2 1 .134982 43.111 3 2 0 .135271 .135214 .000057 43.159 43.149 2.0943 -1 2 1 .138613 .138693 -.000080 43.716 43.729 2.0689 1 2 1 .142239 .142226 .000013 44.314 44.312 2.0424 4 0 1 .143779 .143772 .000007 44.566 44.565 2.0314 -4 1 1 .151224 .151117 .000107 45.769 45.752 1.9808 NUMBER OF OBS. LINES = 20 NUMBER OF CALC. LINES = 23 M( 20)= 50 AV.EPS.= .0000444 F 20 = 68.( .008767, 34) M( 20)= 50 AV.EPS.= .0000444 F 20 = 68.( .008767, 34) M CF. J.APPL.CRYST. 1(1968)108 F CF. J.APPL.CRYST. 12(1979)60 0 LINES ARE UNINDEXED M-TEST= 50 UNINDEXED IN THE TEST= 0 ANY COMMON FACTOR IN THE QUADRATIC FORMS ? ? CHECK CONVERGENCE IN THE REFINEMENT (EV. USE PROGRAM PIRUM OR PURUM) END OF INDEXING CALCULATIONS The following unit cell reduction is ONLY valid if, and ONLY IF the unit cell found is PRIMITIVE. If the unit cell found is not primitive, you have to convert the cell to a primitive one and run a cell reduction program separately. *** INPUT CELL *** A= 10.42293 B= 5.25581 C= 3.48251 ALFA= 90.000 BETA= 93.089 GAMMA= 90.000 TOLERANCE= .0500 VOLUME OF INPUT CELL= 190.50 A3 *** REDUCED-CELL *** A= 3.48251 B= 5.25581 C= 10.42293 ALFA= 90.0000 BETA= 93.0891 GAMMA= 90.0000 VOLUME OF THE REDUCED CELL= 190.50 A3 REDUCED FORM NUMBER = 33 INT.TAB.1,SECT. 5.1 *** CONVENTIONAL CELL (METRIC SYMMETRY) *** MONOCLINIC P A= 10.42293 B= 5.25581 C= 3.48251 ALFA= 90.0000 BETA= 93.0891 GAMMA= 90.0000 VOLUME OF THE CONVENTIONAL CELL= 190.50 A3 IF YOU WANT TO LOOK FOR A BETTER SOLUTION YOU MAY TRY TO INCREASE THE PARAMETER MERIT ABOVE 50 ....OR PERHAPS THIS WAS THE BEST SOLUTION... NUMBER OF CELLS WITH 16 OR MORE INDEXABLE LINES IN MONOCLINIC (020)-TESTS 0 SOLUTIONS IN MONOCLINIC DOMINANT ZONE TESTS 0 SOLUTIONS IN MONOCLINIC GENERAL TESTS 3 SOLUTIONS IN TRICLINIC TESTS 0 SOLUTIONS