*** INSTRUCTION MANUAL *** --- VERSION 12 --- IN CASE OF PROBLEMS, WRITE OR CALL J.W.VISSER, TECHNISCH PHYSISCHE DIENST, P.O.BOX 155,DELFT, NETHERLANDS. PHONE 015 - 787004, (788020) / 40 OR G.G.JOHNSON JR., MATERIALS RESEARCH LAB., PA. STATE UNIVERSITY, UNIVERSITY PARK, PA. 16802, 814-865-1637/40 OR R.SHIRLEY, CHEMICAL PHYSICS DEPT., UNIV. OF SURREY, GUILDFORD, SURREY GU2 5XH, ENGLAND. PHONE 0483-71281 X449/427 0THIS PROGRAM TRIES TO FIND THE UNIT CELL FROM THE POWDER PATTERN. THE PRINCIPLES ARE DESCRIBED IN A PAPER BY VISSER IN THE JOURNAL OF APPLIED CRYSTALLOGRAPHY (1969) 2, 89. MOST OF THE CALCULATIONS ARE CARRIED OUT IN TERMS OF Q-VALUES, THESE ARE (100/D)**2 ,WHERE D IS THE INTERPLANAR DISTANCE IN ANGSTROMS. ALL VALUES IN THE PROGRAM ARE EXPRESSED IN QU (Q-UNITS), UNLESS INDICATED OTHERWISE. THE INPUT OF THE PROGRAM IS ON UNIT 15, THE REGULAR OUTPUT IS ON UNIT 16. THE CARD-IMAGES OF THE INPUT CARDS ARE PRINTED ON UNIT 14. *** A SUMMARY OF THE OUTPUT (SUITABLE FOR CRT-TERMINALS, LINES < 71 CHARACTERS) IS PRINTED ON UNIT 66 THESE I/O UNITS CAN BE CHANGED IN THE MAIN PROGRAM. THE USUAL INPUT OF THIS PROGRAM SHOULD CONSIST OF 1.A TITLE CARD, CONTAINING UP TO 80 CHARACTERS 2.A PARAMETER CARD, WHICH MAY BE COMPLETELY BLANK 3.ANOTHER PARAMETER CARD. CAN ALSO BE BLANK. 4.A NUMBER OF LINES CARDS. THE OPTIMUM NUMBER OF LINES TO BE ENTERED IS SOMEWHERE BETWEEN 30 AND 35. THE ABSOLUTE MINIMUM IS 20. THERE IS NO MAXIMUM, BUT THE PROGRAM WILL USE ONLY THE FIRST 40 LINES NOTE** IF YOU ACTUALLY USE CARDS, THEY MAY BE LEFT BLANK.HOWEVER, IN SOME COMPUTER SYSTEMS ONE CANNOT GENERATE AN INPUT FILE WITH COMPLETELY BLANK LINES, THEY DISAPPEAR WITHOUT A TRACE. IN THAT CASE, IT IS BETTER TO ENTER A ZERO IN THE FIRST COLUMN OF THE SECOND AND THIRD 'CARD'. ---------------------------------------------------------------------------------------------------- THE LINES SHOULD BE ENTERED IN ASCENDING ORDER OF TWOTHETA ( =DESCENDING ORDER OF D). ---------------------------------------------------------------------------------------------------- THEY CAN BE ENTERED AS 2THETA, Q- OR D- VALUES IN THE FORMAT 8F10.5 YOU MAY LEAVE ANY NUMBER OF POSITIONS ON THE CARD BLANK. THIS MEANS THAT YOU CAN ALSO ENTER ONLY ONE LINE PER CARD,IN ANY OF THE POSITIONS OF 8F10.5 MOREOVER, ONLY THE FIRST SIX LINES MUST BE IN THEIR CORRECT ORDER. AFTER DETERMINING WHETHER THESE ARE IN ASCENDING(2THETA,Q) OR DESCENDING (D) ORDER, THE PROGRAM WILL SORT ALL LINES. IF YOU WANT TO DROP A QUESTIONABLE INPUT LINE, CHANGE ONLY ITS SIGN (PUNCH A MINUS). THE VALUE WILL REMAIN READABLE, BOTH ON THE CARD AND IN THE TEST OUTPUT. 5.A BLANK CARD (OR A ZERO IN COL. 1 IF YOU WISH TO BE MORE EXPLICIT) TO FINISH THE INPUT OF LINES OF ONE PROBLEM. REPEAT THE POINTS 1-4 AS MANY TIMES AS PROBLEMS THEN 6.A CARD CONTAINING THE WORD -- END -- IN THE FIRST THREE COLUMNS, TO FINISH THE INPUT. THE PARAMETER CARD CAN CONTAIN THE FOLLOWING PARAMETERS-- COLUMN FORMAT NAME DEFAULT MEANING 1 A1 MAN 0 PRINTS THESE INSTRUCTIONS, UNLESS MAN=9 2 A1 INSTR 0 PRINTS INSTRUCTIONS FOR SPECIAL FEATURES IF INSTR=1 3 A1 INTENS 0 READS INTENSITIES BESIDES LINE POSITIONS (8(F7.3,A3)) IF INTENS=1 4 I1 NSOLMX 4 NUMBER OF SOLUTIONS PRINTED OUT EXTENSIVELY. 5- 6 I2 NSYST(1) 0 ORTHORHOMBIC SYSTEM, +1=YES, -1=NO, 0=INDIFFERENT. 7- 8 I2 NSYST(2) 0 MONOCLINIC SYSTEM, +1=YES, -1=NO, 0=INDIFFERENT. 9-10 I2 NSYST(3) 0 TRICLINIC SYSTEM, +1=YES, -1=NO, 0=INDIFFERENT. 11-15 F5.2 TOL2 3.0 (QU) TOLERANCE(RANGE) ON 2-DIMENSIONAL SEARCH. 16-20 F5.2 TOL3 4.5 (QU) TOLERANCE(RANGE) ON 3-DIMENSIONAL SEARCH. 21-30 F10.5 WAVEL 1.5406(A)WAVELENGTH 31-32 I2 LINCO 0 IF LINCO .GT. 0, ENTER LINE COMBINATIONS OR ZONES(4F10.2), END WITH A BLANK CARD,OR A CARD WITH A ZERO IN THE FIRST COLUMN 33 I1 LZERCK 0 GIVES A CHECK ON ZERO-ERRORS WHEN LZERCK > 0 34 I1 K (ENL) 0 GIVES OUTPUT OF INTERMEDIATE RESULTS, IF K .GE. 1 35-36 I2 NQ1 3 NQ1 AND NQ2 DETERMINE THE NUMBERS OF LINES TO BE USED IN 37-38 I2 NQ2 6 COMBINATIONS FOR FINDING ZONES. 39-40 I2 NZ1 6 NZ1 AND NZ2 DO THE SAME FOR FINDING LATTICES FROM ZONES 41-42 I2 NZ2 6 43-44 I2 NR 0 REFINEMENT AND EVALUATION ONLY IF NR .GT. 0. TRIAL LATTICES REQUIRED 45-46 I2 INDAT 5 NUMBER OF THE UNIT ON WHICH TO READ THE LINE POSITIONS 47-48 I2 LIST 1 PRINTS A LIST OF ALL CALC AND OBS LINES FOR *LIST* LATTICES 49-50 I2 J(TEST) 0 TEST OUTPUT IS PRINTED WHEN J.GE.1 51-60 F10.5 WMOL 0.0 MOLECULAR WEIGHT 61-70 F10.5 DOBS 0.0 OBSERVED DENSITY 71-78 F8.4 TOLG 6.0 TOLERANCE ON THE MATCH BETWEEN CALCULATED AND OBSERVED TWO THETAS. 79-80 I2 NTST 0 NUMBER,INDICATING WHERE IN THE MAIN PROGRAM, TEST OUTPUT SHOULD START ON SECOND CARD 1-10 F10.4 ZERCOR 0.0 ZERO CORRECTION (DEGREES TWOTHETA), TO BE APPLIED TO ALL LINES 11-20 F10.1 PRNTMR 4.0 THE MINIMUM FIGURE OF MERIT FOR A LATTICE TO BE PRINTED 21-30 F10.0 PRNTLN 14. THE MINIMUM NUMBER OF INDEXED LINES FOR A LATTICE TO BE PRINTED. INSTRUCTIONS FOR SPECIAL FEATURES **** VERSION 12 ***** COL 3 **INTENS** IF YOU WANT TO ENTER INTENSITIES WITH YOUR LINE POSITIONS YOU SHOULD SET INTENS(COL 3) AT 1. THE LINE POSITIONS AND INTENSITIES ARE THEN READ IN THE FORMAT 8(F7.3,A2,1X),WHICH MEANS THAT THE INTENSITIES ARE READ AS CHARACTERS. YOU MAY ENTER THEM AS A 2-DIGIT FIGURE BUT ALSO AS VS, W , VW ETC. YOU COULD ALSO USE THIS TO MARK ONLY THE VERY WEAK LINES OR SUSPECTED LINES. NO CALCULATIONS ARE CARRIED OUT WITH THE INTENSITIES. COL 4 **NSOLMX** NSOLMX IS THE MAXIMUM NUMBER OF SOLUTIONS FOR WHICH A LIST OF (INDEXED) REFLECTIONS IS PRINTED. THE CORRESPONDING Q-SCHEME IS ONLY PRINTED WHEN INTERMEDIATE RESULTS ARE GIVEN (COL. 34) .AND. THE FIGURE OF MERIT IS LARGER THAN 4.0. COL 5-6, 7-8, 9-10 **NSYST** WHEN YOU ARE REASONABLY SURE THAT THE SOLUTION MUST BELONG TO A CERTAIN CRYSTAL SYSTEM, YOU CAN INDICATE THIS IN COLS 5-10 (3I2). THE COLUMNS SERVE THE ORTHORHOMBIC, MONOCLINIC AND TRICLINIC SYSTEM RESPECTIVELY. A ZERO MEANS THAT YOU ARE INDIFFERENT (DEFAULT CASE), A +1 INDICATES THAT YOU ARE PRETTY SURE THAT THE CORRECT SOLUTION BELONGS TO THIS CRYSTAL SYSTEM, A -1 MEANS THE OPPOSITE. THIS OPTION WORKS ONLY ON THE LAST PART OF THE PROGRAM AND DOUBLES THE TOLERANCES THERE.. THIS IS ONLY POSSIBLE FOR ORTHORHOMBIC,MONOCLINIC AND TRICLINIC LATTICES. COL 11-15 **TOL2** COL 16-20 **TOL3** THE TOLERANCE ON THE VALUE OF R (THE TRIAL VALUE OF F USED IN THE SEARCH FOR ZONES, SEE MY PAPER, EQ. 4) IS GIVEN BY *TOL2*. WHEN YOU HAVE VERY GOOD DATA (0.01 DEGREE TWOTHETA) ON A FAIRLY LARGE UNIT CELL,YOU MIGHT LOWER IT TO 2.5 OR 2.0 .WITH A SMALL UNIT CELL YOU MIGHT INCREASE IT SOMEWHAT TO SAY 4.0. TOL3 IS THE SAME KIND OF TOLERANCE, BUT NOW ON THE TRIAL VALUE OF D IN THE SEARCH FOR LATTICES (SEE PAPER, PAGE 91).ITS VALUE CAN BE CHANGED IN THE SAME WAY AS THAT OF TOL2. COL 31-32 **LINCO** LINCO ENABLES YOU TO ENTER YOUR OWN LINE COMBINATIONS OR YOUR OWN ZONES. WHEN LINCO IS NOT ZERO, THE PROGRAM EXPECTS CARDS (AFTER THE LINES CARDS+THE BLANK CARD) AND READS THESE IN THE FORMAT 3F10.2,F10.1 YOU MAY ENTER ANY NUMBER OF ZONES (LESS THAN 40) BUT YOU MUST END WITH A BLANK CARD. WHEN YOU ENTER ONLY 2 VALUES, THE PROGRAM INTERPRETS THIS AS A COMBINATION OF LINES, TO BE TRIED FOR FINDING ZONES. WHEN YOU ENTER 3 VALUES, THE PROGRAM WILL TREAT THESE AS A ZONE AND WILL EVALUATE IT. IF YOU WANT TO ENTER A RECTANGULAR ZONE, YOU MUST SET ITS THIRD CONSTANT AT 0.08 , OTHERWISE THE PROGRAM WILL TREAT IT AS A LINE COMBINATION. IF YOU WANT TO ENSURE THAT A SPECIFIED ZONE WILL BE INCLUDED IN THE SEARCH FOR COMPLETE LATTICES, YOU SHOULD ALSO ENTER A HIGH QUALITY FIGURE (FOURTH VALUE ON THE CARD), PUNCHING A SINGLE DIGIT IN COL. 31 ASSURES YOU OF A HIGH QUALITY FIGURE. IF THE PROGRAM DOES NOT FIND THE SOLUTION AUTOMATICALLY, IT CAN OFTEN BE HELPED BY ADDING ZONES IN THIS WAY. ZONES WHICH ARE CORRECT, ALTHOUGH HAVING A LOW QUALITY FIGURE, CAN SOMETIMES BE RECOGNIZED IN THE LIST OF INTERMEDIATE RESULTS (K, COL.34) BY THEIR SMALL AREA (I.E. LARGE *A* AND *B*) AND GOOD COVERAGE NEAR THE ORIGIN (I.E. MOST OF THE LOW ANGLE CALCULATED LINES HAVE BEEN MATCHED WITH OBSERVED LINES). ZONES FROM ORIENTED SPECIMENS OR FIBRES, OR FROM ELECTRON DIFFRACTION STUDIES, CAN ALSO BE USED. N.B. THE PROGRAM WILL SKIP THE ZONE-FINDING PART WHENEVER THIS OPTION IS USED. TAKE CARE TO ENTER ENOUGH ZONES (OR LINE COMBINATIONS) TO LET THE PROGRAM CONTINUE. COL 33 ***LZERCK*** YOU CAN ALSO ASK THE PROGRAM TO PERFORM A CHECK ON ZERO ERRORS (COL. 33). THE SUBROUTINE GIVES FULL PARTICULARS. COL 43-44 **NR** WHEN YOU WANT TO ENTER A NUMBER OF TRIAL LATTICES OF YOUR OWN, YOU CAN DO THIS BY MAKING NR POS. THE PROGRAM WILL NOW EXPECT CARDS WITH TRIAL LATTICES AFTER THE INPUT OF THE LINES (+BLANK CARD). THERE SHOULD BE 6 DATA PER CARD (FORMAT 6F10.2), THE COEFFICIENTS A,B,C,D,E AND F OF Q=H*H*A+K*K*B+L*L*C+K*L*D+L*H*E+H*K*F WHERE Q=10000/(D*D) (D=INTERPLANAR SPACING IN A) *****YOU MAY ALSO ENTER THE TRIAL LATTICE AS A DIRECT LATTICE WITH 6 CONSTANTS IN ANGSTROMS AND (DECIMAL) DEGREES. THE TRIAL LATTICES ARE TERMINATED BY A CARD WITH ZERO OR BLANK IN COLS 1-10. COL 47-48 **LIST** LIST. FOR THE BEST SOLUTION, THE PROGRAM WILL PRODUCE A LIST OF ALL OBSERVED AND CALCULATED LINES, SORTED ON TWOTHETA, UNLESS IT WOULD BE TOO LONG (MORE THAN 100 CALCULATED LINES). IF YOU WANT THIS LIST FOR MORE SOLUTIONS, YOU SHOULD ENTER THE NUMBER THAT YOU WANT IN COL. 48. YOU CAN ALSO SUPPRESS THIS OPTION BY MAKING LIST NEGATIVE. DEFAULT=1 COL 71-78 **TOLG** TOLG IS THE TOLERANCE ON THE FIT BETWEEN OBSERVED AND CALCULATED LINES. IT IS EXPRESSED IN HUNDREDTHS OF A DEGREE TWOTHETA, E.G. THE DEFAULT VALUE OF 6.0 MEANS THAT A DIFFERENCE OF 0.060 DEGREES TWOTHETA BETWEEN CALCULATED AND OBSERVED LINES IS JUST ACCEPTABLE. TOLG APPLIES TO BOTH THE ZONE AND LATTICE SEARCHES, AND TO THE LATTICE REFINEMENT. FOR VERY ACCURATE DATA IT CAN BE ADVANTAGEOUS TO LOWER TOLG TO 4.0 OR 3.5. FOR INACCURATE DATA IT CAN BE INCREASED, BUT SUCH DATA IS NOT USUALLY WORTH PROCESSING UNLESS THE CELL IS VERY SMALL. COL 79-80 *NTST** THE TEST OUTPUT CAN BE LIMITED TO THE SUBROUTINE WHERE YOU REALLY NEED IT, BY ENTERING A PARAMETER FOR *NTEST* IN COLUMN 80 OF THE FIRST PARAMETER CARD. (SEE SUBROUTINE FOR DIRECTIONS) IF YOU WANT THE TEST OUTPUT TO CONTINUE UNTIL THE END OF THE PROGRAM, YOU MUST MULTIPLY THE DESIRED NUMBER BY 11 AND USE COLUMNS 79 AND 80 OF THE FIRST PARAMETER CARD. PUNCH E.G. 88 IF THE LAST PART OF THE PROGRAM GIVES YOU TROUBLE. ******************** * ON SECOND CARD * ******************** COL 01-10 **ZERCOR** **ZERCOR**THE PROGRAM APPLIES THIS CORRECTION TO ALL LINES. THE CORRECTION IS APPLIED AS IT STANDS, A POSITIVE CORRECTION IS ADDED TO THE TWOTHETA VALUES OF THE LINES. THE CORRECTION MUST BE GIVEN IN DEGREES TWOTHETA, E.G. -0.052 SUBTRACTS 0.052 DEGREES FROM THE TWOTHETA VALUES OF ALL LINES, EVEN IF YOU ENTERED D-VALUES. COL 11-20 **PRNTMR** **PRNTMR**THE PROGRAM DOES NOT PRINT ANY LATTICES THAT HAVE A FIGURE OF MERIT THAT IS BELOW PRNTMR. THE DEFAULT VALUE IS 4.0, WHICH MUST BE CONSIDERED AS AN ABSOLUTE MINIMUM FOR A LATTICE THAT HAS A CHANCE TO IMPROVE ITS PERFORMANCE. COL 21-30 **PRNTLN** **PRNTLN**THE PROGRAM DOES NOT PRINT ANY LATTICES THAT HAVE LESS THAN *PRNTLN* INDEXED LINES. LATTICES WITH SUCH A LOW NUMBER OF INDEXED LINES ARE SOMETIMES A SUBLATTICE OF THE TRUE LATTICE. A LATTICE CAN ONLY BE CONSIDERED AS SATISFACTORY WHEN IT EXPLAINS ALL LINES. **NOTE** A USEFUL STRATEGY IS TO IMPROVE THE OBSERVED DATA BY USING LINES FOR WHICH 2 OR MORE ORDERS HAVE BEEN OBSERVED. THE LOWEST ORDERS CAN BE REPLACED BY A MORE ACCURATE VALUE CALCULATED FROM THE HIGHER ORDERS, AND SOMETIMES UNOBSERVED FIRST OR SECOND ORDER LINES CAN BE INFERRED AND ADDED TO THE *OBSERVED* PATTERN. LOW ORDER ABSENCES IN WELL-ESTABLISHED ZONES CAN BE FILLED IN A SIMILAR WAY. MULTIPLE ORDERS CAN ALSO BE USED TO CHECK FOR ZERO ERRORS IN TWOTHETA. SEE ALSO SUBROUTINE ZERCHK. ******************************************************************** * THE AUTHOR WILL BE VERY GRATEFUL FOR EVERY ADDITIONAL RELEVANT * * REFERENCE. PLEASE SEND TO: * * J.W. VISSER/ C.O. T.P.D./P.O.BOX 155/2600AD DELFT/NETHERLANDS. * ******************************************************************** WHY THIS PROGRAM WORKS AND HOW: --------------------------------- P.M. DE WOLFF, ACTA CRYST. 10 (1957) 590-595: ON THE DETERMINATION OF UNIT CELL DIMENSIONS FROM POWDER DIFFRACTION PATTERNS. P.M. DE WOLFF, ACTA CRYST. 11 (1958) 664-665: DETECTION OF SIMULTANEOUS ZONE RELATIONS AMONG POWDER DIFFR.LINES P.M. DE WOLFF, ACTA CRYST. 14 (1961) 579-582: RELIABILITY OF UNIT CELLS DERIVED FROM POWDER DIFFRACTION PATTERNS. P.M. DE WOLFF, ADVANCES IN X-RAY ANALYSIS, 6 (1962) 1-17: ** INDEXING OF POWDER DIFFRACTION PATTERNS. P.M. DE WOLFF, J. APPL. CRYST. 1 (1968) 108-113: A SIMPLIFIED CRITERION FOR THE RELIABILITY OF A POWDER PATTERN INDEXING. J.W. VISSER, J. APPL. CRYST. 2 (1969) 89-95: A FULLY AUTOMATIC PROGRAM FOR FINDING THE UNIT CELL FROM POWDER DATA ----------------- OTHER WELL KNOWN METHODS: ------------------------- HESSE,R. ACTA CRYST. 1 (1948) 200 INDEXING POWDER PHOTOGRAPHS OF TETRAGONAL,HEXAGONAL AND ORTHORHOMBIC CRYSTALS. LIPSON,H. ACTA CRYST. 2 (1949), 43 INDEXING POWDER PHOTOGRAPHS OF ORTHORHOMBIC CRYSTALS -TRIAL AND ERROR METHODS: WERNER,P.-E. Z. KRISTALLOGR. 120 (1964) 375-387 TRIAL AND ERROR COMPUTER METHODS FOR THE INDEXING OF UNKNOWN POWDER PATTERNS. TAUPIN,D. J.APPL. CRYST. 1 (1968) 178-181 UNE METHODE GENERALE POUR L'INDEXATION DES DIAGRAMMES DE POUDRES. TAUPIN,D. J.APPL. CRYST. 6 (1973) 380-385 A POWDER-DIAGRAM AUTOMATIC-INDEXING ROUTINE. GOEBEL,J.B. AND WILSON,A.S. (1965) BATELLE-NORTHWEST REPORT BNWL-22 INDEX, A COMPUTER PROGRAM FOR INDEXING X-RAY DIFFRACTION POWDER PATTERNS. KOHLBECK,F. AND HOERL,E.M. J. APPL. CRYST. 9 (1976) 28-33 INDEXING PROGRAM FOR POWDER PATTERNS, ESP. TRICL,MONOCL ETC. KOHLBECK,F. AND HOERL,E.M. J. APPL. CRYST. 11 (1978) 60-61 TRIAL AND ERROR PROGRAM FOR POWDER PATTERNS OF MONOCLINIC SUBSTANCES -DEDUCTIVE METHODS (ITO- TYPE): HAENDLER,H.M. AND COONEY,W.A. ACTA CRYST. 16 (1963) 1243-1248 COMPUTER DETERMINATION OF UNIT CELL FROM POWDER DIFFRACTION DATA. ISHIDA,T. AND WATANABE,Y. J.PHYS.SOC.JAPAN 23 (1967) 556 ISHIDA,T. AND WATANABE,Y. J. APPL. CRYST. 4 (1971) 311-316 ANALYSIS OF POWDER DIFFRACTION PATTERNS OF MONOCLINIC AND TRICLINIC CRYSTALS. ISHIDA,T. AND WATANABE,Y. Z. KRIST. 160 (1982) 19-32 A CRITERION METHOD FOR INDEXING UNKNOWN POWDER DIFFRACTION PATTERNS. -TRIAL AND ERROR IN PARAMETER SPACE: LOUER,D. AND LOUER,M. J. APPL. CRYST. 5 (1972) 271-275 METHODE D'ESSAIS ET ERREURS POUR L'INDEXATION AUTOMATIQUE DES DIAGRAMMES DE POUDRE. (METHOD OF SUCCESIVE DICHOTOMY) LOUER,D AND VARGAS,R J.APPL.CRYST. 15 (1982) 542-545 INDEXATION AUTOMATIQUE DES DIAGRAMMES DE POUDRE PAR DICHOTOMIES SUCCESIVES. -COMBINATIONS OF METHODS: SHIRLEY,R AND LOUER,D ACTA CRYST. A 34 (1978) S382 (ABSTRACT): NEW POWDER INDEXING PROGRAMS FOR ANY SYMMETRY WHICH COMBINE GRID-SEARCH WITH SUCCESSIVE DICHOTOMY. SHIRLEY,R. IN 'CRYSTALLOGRAPHIC COMPUTING' DELFT UNIVERSITY PRESS 1978 INDEXING POWDER DIAGRAMS. P 221-234. THE RELIABILITY OF THE UNIT CELL OBTAINED: ------------------------------------------ WOLFF,P.M. DE, J. APPL. CRYST. 1 (1968) 108-113: A SIMPLIFIED CRITERION FOR THE RELIABILITY OF A POWDER PATTERN INDEXING. WOLFF,P.M. DE, J. APPL. CRYST. 5 (1972) 243 THE DEFINITION OF THE INDEXING FIGURE OF MERIT M20. WERNER,P.-E. J. APPL. CRYST. 9 (1976) 216-219: ON THE DETERMINATION OF UNIT CELL DIMENSIONS FROM INACCURATE DATA. MIGHELL,A.D. AND STALICK,J.K. ACCURACY IN POWDER DIFFRACTION 393-403 THE RELIABILITY OF POWDER INDEXING PROCEDURES. REVIEW PAPERS: -------------- P.M. DE WOLFF, ADVANCES IN X-RAY ANALYSIS, 6 (1962) 1-17: ** INDEXING OF POWDER DIFFRACTION PATTERNS. SHIRLEY,R. IN ACCURACY IN POWDER DIFFRACTION (1979) 361-382. ** DATA ACCURACY FOR POWDER INDEXING. (PAPER ON THE INDEXING PROBLEM) SHIRLEY,R. ACTA CRYST. A 31 (1975) S197 (ABSTRACT): RECENT ADVANCES IN DETERMINING UNKNOWN UNIT CELLS FROM POWDER DIFFRACTION DATA. SHIRLEY,R. IN 'CRYSTALLOGRAPHIC COMPUTING' DELFT UNIVERSITY PRESS 1978 INDEXING POWDER DIAGRAMS. P 221-234. LESS OFTEN USED METHODS AND RELATED PUBLICATIONS ------------------------------------------------ --GRAPHIC METHODS ZSOLDOS,L. ACTA CRYST. 11 (1958), 835-839 (A GRAPHICAL METHOD) A GENERAL METHOD OF INDEXING PHOTOGRAPHS OF LOW-SYMMETRY CRYSTALS. ARTHUR JR,P. Z. KRISTALLOGR. 120 (1964) 415-426. AN APPROACH TO THE INDEXING OF X-RAY POWDER DIFFRACTION PATTERNS. --DIOPHANTINE EQUATIONS (USING THE FACT THAT MILLER INDICES ARE INTEGER) STOSICK,A.J. ACTA CRYST. 2 (1949) 271-277 A METHOD FOR INDEXING POWDER PHOTOGRAPHS, USING LINEAR DIOPHANTINE EQUATIONS, AND SOME TESTS FOR CRYSTAL CLASSES. VAND,V. AND JOHNSON JR,G.G. ACTA CRYST. A24 (1968) 543-546 INDEXING OF X-RAY POWDER PATTERNS.PART I. THE THEORY OF THE TRICLINIC CASE. --DEDUCTIVE METHODS, ITO-TYPE: HOMES,G.A. AND GOUZOU,J. REV. DE METALL. 51 (1954) 749-757 RECHERCHE D'UNE METHODE NOUVELLE DE DECHIFFREMENT DES DIAGRAMMES DE DEBYE-SCHERRER. MCMASTERS,O.D. & LARSEN,W.L. IS-839 MARCH 1, 1964. DETERMINATION OF THE CRYSTALLOGRAPHIC LATTICE TYPE AND CELL CONSTANTS FROM X-RAY POWDER PATTERN DATA: A COMPUTER PROGRAM. AMES LABORATORY AT IOWA STATE UNIVERSITY. PROST,M. & MENTZEN,B. C.R.ACAD.SC. PARIS,(SER C) 274 (1972) 1123-1125 SUR LE DEPOUILLEMENT AUTOMATIQUE DES DIAGRAMMES DE DIFFRACTION X OBTENUS PAR LA METHODE DES POUDRES. --ON LIPSON METHODS: DAVIES,P.T. ACTA CRYST. 7 (1954) 623 AN IMPROVED METHOD OF INDEXING POWDER DIFFRACTION PATTERNS OF ORTHORHOMBIC CRYSTALS. ZSOLDOS,L. ACTA CRYST. 16 (1963), 572-573 ON THE MOST PROBABLE DIFFERENCES OCCURRING IN THE LIPSON-HESSE DIFFERENCE METHOD FOR INDEXING POWDER PHOTOGRAPHS. --ON MONOCLINIC PATTERNS: ZACHARIASEN,W.H. ACTA CRYST. 16 (1963) 784-788 INTERPRETATION OF MONOCLINIC POWDER X-RAY DIFFRACTION PATTERNS SMITH,G.S. AND KAHARA,E. J. APPL. CRYST. 8 (1975) 681-683 AUTOMATED COMPUTER INDEXING OF POWDER PATTERNS: THE MONOCLINIC CASE. GUO CHANG-LIN & MA LI-TAI, ACTA PHYSICA SINICA 32 (1983) 1-14 AN ANALYTICAL METHOD FOR INDEXING X-RAY POWDER PATTERNS OF MONOCLIONIC SUBSTANCES. (IN CHINESE, ENGL. ABSTRACT) --ON HIGH-SYMMETRY LATTICES: WU XUEQUAN AND ZUNG-PING CHANG J.APPL. CRYST. 17 (1984) 395-399 AN ANALYTICAL METHOD FOR INDEXING POWDER DIFFRACTION PATTERNS OF HIGHER-SYMMETRY SUBSTANCES. --RELATED AND UNCLASSIFIED PAPERS: VAND,V. ACTA CRYST. 1 (1948), 109-115 AND 290-291. INDEXING METHOD OF POWDER PHOTOGRAPHS OF LONG-SPACING COMPOUNDS. HAUCK,J. Z. KRISTALLOGR. 149 (1979) 188-190 EIN EINFACHES HILFSMITTEL ZUR INDIZIERUNG VON PULVERAUFNAHMEN. SMITH,G.S. J. APPL. CRYST. 9 (1976) 424-428 ESTIMATING UNIT CELL VOLUMES FROM POWDER DIFFRACTION DATA: THE TRICLINIC CASE. SMITH,G.S. J. APPL. CRYST.10 (1977) 252-255 ESTIMATING THE UNIT CELL VOLUME FROM ONE LINE IN A POWDER DIFFRACTION PATTERN: THE TRICLINIC CASE. FERRO,R. ATTI D. ACAD. NAZ. LINCEI 15 (1953) 285-289 CRISTALLOGRAFIA DIFFERENZIALE DELLE POLVERI. GUO CHANG-LIN & HUANG YUE-HONG, ACTA PHYSICA SINICA 31 (1982) 972-6C DIRECTLY RELATED SUBJECTS. DO NOT EXPECT IT TO BE COMPLETE. AN ITERATIVE CORRECTION METHOD FOR INDEXING THE X-RAY POWDER DIFFRACTION PATTERNS. SERYKH,V.P. KRISTALLOGRAFIYA 27 (1982) 994(SOV.PH.CR. 27 596) USE OF EXTINCTIONS IN PROGRAMS FOR INDEXING POWDER PATTERNS. SERYKH,V.P. KRISTALLOGRAFIYA 20 (1975) 1170-1174 ON UNAMBIGUOUS INDEXING OF X-RAY POWDER PHOTOGRAPHS OF MONOCLINIC AND RHOMBIC CRYSTALS.(SOV. PHYS. CRYST. 20 710-712) SERYKH,V.P. KRISTALLOGRAFIYA 24 (1979) 1041-1042 RELIABILITY OF INDEXING OF X-RAY DIFFRACTION POWDER PATTERNS (SOV. PHYS. CRYST. 24 (1979) 595-596 ) SERYKH,V.P. TITOV,YU.G. MATYUSHENKO,N.N. KRIST.GRAFIYA 16 226-228 THE RANGES OF THE INDICES IN THE QUADRATIC FORMULA FOR POLYCRISTALLINE AGGREGATES. (SOV. PHYS. CRYST. 16 (1971) 181-182 ) PASZKOWICZ,W. ACTA CRYST A40, C367 (1984): INDEXING OF ORTHORHOMBIC POWDER PATTERNS WITH THE OPTIMIZATION METHO --------------------- OLDER PUBLICATIONS: ------------------ RUNGE,C. PHYS. Z. 18 (1917) 509-515 DIE BESTIMMUNG EINES KRISTALLSYSTEMS DURCH ROENTGENSTRAHLEN. JOHNSEN,A. AND TOEPLITZ,O., PHYS. Z. 19 (1918) 47-55 UEBER DIE MATHEMATISCHE AUSWERTUNG DER DEBYE-SCHERRERSCHEN ROENTGEN-SPEKTROGRAMME. ITO,T. NATURE (LONDON) 164 (1949) 755-756: A GENERAL POWDER X-RAY PHOTOGRAPHY ITO,T. X-RAY STUDIES ON POLYMORPHISM TOKIO, MARUZEN.(1960) --GRAPHICAL METHODS: HULL,A.W. AND DAVEY,W.P. PHYS. REV. 17 (1921) SER. 2, 549-570 BJURSTROEM,T. Z. PHYS. 69 (1931) 346-355 BUNN,C.W. CHEMICAL CRYSTALLOGRAPHY (1945) OXFORD,UNIVERSITY PRESS. NOVAK,C. CZECHOSLOV. J. PHYS. 4 (1954) 496 -------------------- ======================================================================== 'ADVANCES IN X-RAY ANALYSIS' ARE THE PROCEEDINGS OF THE ANNUAL DENVER X-RAY CONFERENCES. 'ACCURACY IN POWDER DIFFRACTION' IS THE PROCEEDINGS OF A SYMPOSIUM WITH THAT TITLE, HELD AT THE NBS IN GAITHERSBURG IN 1979. IT IS ISSUED AS NAT. BUR. OF STANDARDS (USA) SPECIAL PUBLICATION 567. ======================================================================== ** THE PAPERS BY DE WOLFF AND SHIRLEY GIVE A GOOD INTRODUCTION TO THE SUBJECT WITHOUT BECOMING TOO TECHNICAL. ----------------