Scientific Publications of H. D. Flack

HUG and SQUEEZE: using CRYSTALS to incorporate resonant scattering in the SQUEEZE structure-factor contributions to determine absolute structure. R. I. Cooper, H. D. Flack and D. J. Watkin (2017). Acta Cryst. (2017). C73, 845-853

Methods of space-group determination. U. Shmueli, H. D. Flack and J. C. H. Spence (2016). International Tables for Crystallography Volume A, Edition 6: Space-Group Symmetry. Edited by M. I. Aroya. Chapter 1.6. pp 107-131. Dordrecht: Kluwer Academic Publishers. [E-Reprint Copyright © International Union of Crystallography]

Absolute-structure determination using CRYSTALS. Richard I. Cooper, David J. Watkin and Howard D. Flack (2016). Acta Cryst. C72, 261-267. [E-Reprint. Copyright © International Union of Crystallography]

Methods of space-group determination - a supplement dealing with twinned crystals and metric specialization. Howard D. Flack (2015). Acta Cryst. C71, 916-920. [E-Reprint, Supporting information Copyright © International Union of Crystallography]

Patterson functions. Howard D. Flack (2015). Z. Kristallogr. 230, 743-748. [E-Reprint Copyright © De Gruyter]

The revival of the Bravais lattice. Howard D. Flack (2015). Acta Cryst. B71, 141-142. [E-Reprint Copyright © International Union of Crystallography]

Absolute-Structure Determination: Past, Present and Future. Howard D. Flack (2014). Chimia 68, 26-30. [E-Reprint Copyright © Swiss Chemical Society]

TiGePt - a study of Friedel differences. Sarah-Virgina Ackerbauer, Horst Borrmann, Hans-Beat Buergi, Howard D. Flack, Yuri Grin, Anthony Linden, Lukas Palatinus, W. Bernd Schweizer, Rangana Warshamanage and Michael Woerle (2013). Acta Cryst. B69, 457-464. [E-Reprint Copyright © International Union of Crystallography]

Absolute-structure reports. H. D. Flack (2013). Acta Cryst. C69, 803-807. [E-Reprint, Supplementary Materials: sup1, sup2,sup3, Copyright © International Union of Crystallography]

Use of intensity quotients and differences in absolute structure refinement. Simon Parsons, Howard D. Flack and Trixie Wagner (2013). Acta Cryst. B69, 249-259. [E-Reprint Copyright © International Union of Crystallography]

Merohedral twin interpretation spreadsheet, including command lines for SHELXL. Howard D. Flack and Michael Wörle (2013). J. Appl. Cryst. 46, 248-251. [E-Reprint, Twin Interpretation Spreadsheet Copyright © International Union of Crystallography]

Virtual issue on absolute structure. H. D. Flack (2012). Acta Cryst. C68, e13-e14. [E-Reprint Copyright © International Union of Crystallography]

Perspective and Concepts: Chirality in Nineteenth Century Science. H. D. Flack (2012). Comprehensive Chirality. Edited by Erick M. Carreira and Hisahsi Yamamoto. Chapter 8.1. Elsevier Ltd. [E-Reprint Copyright © Elsevier Ltd.]

Physical and Spectrometric Analysis: Absolute Configuration Determination by X-ray Crystallography. H. D. Flack (2012). Comprehensive Chirality. Edited by Erick M. Carreira and Hisahsi Yamamoto. Chapter 8.33. Elsevier Ltd. [E-Reprint Copyright © Elsevier Ltd.]

Analyzing Friedel averages and differences. Simon Parsons, Phillip Pattison and Howard D. Flack (2012). Acta Cryst. A68, 736-749. [E-Reprint, Supplementary Material Copyright © International Union of Crystallography]

Practical applications of averages and differences of Friedel opposites. H. D. Flack, M. Sadki, A. L. Thompson and D. J. Watkin (2011). Acta Cryst. A67, 21-34. [E-Reprint, Supplementary Material, Friedif.sintl Spreadsheet Copyright © International Union of Crystallography]

Probability density functions of the average and difference intensities of Friedel opposites. U. Shmueli and H. D. Flack (2010). Acta Cryst. A66, 669-675. [E-Reprint Copyright © International Union of Crystallography]

Louis Pasteur's 1848 discovery of molecular chirality and spontaneous resolution, together with a complete review of his chemical and crystallographic work. H. D. Flack (2009). Acta Cryst. A65, 371-389. [E-Reprint, Supplementary Material Copyright © International Union of Crystallography]

Concise intensity statistics of Friedel opposities and classification of the reflections. U. Shmueli and H. D. Flack (2009). Acta Cryst. A65, 322-325. [E-Reprint Copyright © International Union of Crystallography]

The use of X-ray Crystallography to determine absolute configuration (II). H. D. Flack (2008). Acta Chimica Slovenica 55, 689-691. [E-Reprint Copyright © Acta Chimica Slovenica]

Applications and properties of the Bijvoet intensity ratio. H. D. Flack and G. Bernardinelli (2008). Acta Cryst. A64, 484-493. [E-Reprint, Supplementary Material, Friedif Spreadsheet Copyright © International Union of Crystallography]

Intensity statistics of Friedel opposites. U. Shmueli, M. Schiltz and H. D. Flack (2008). Acta Cryst. A64, 476-483. [E-Reprint, Supplementary Material Copyright © International Union of Crystallography]

The use of X-ray Crystallography to determine absolute configuration. H. D. Flack and G. Bernardinelli (2008). Chirality 20, 681-690. [E-Preprint, Private E-Reprint Copyright © 2008 John Wiley & Sons Ltd]

Non-racemic (scalemic) planar-chiral five-membered metallacycles: routes, means, and pitfalls in their synthesis and characterization. Jean-Pierre Djukic, Akram Hijazi, Howard D. Flack and Gérald Bernardinelli (2008). Chem. Soc. Rev. 37, 406 - 425. [E-Reprint Copyright © 2008 Royal Society of Chemistry]

The mean-square Friedel intensity difference in P1 with a centrosymmetric substructure. H. D. Flack and U. Shmueli (2007). Acta Cryst. A63, 257 - 265. [E-Reprint, Friedif Spreadsheet: current version and published version Copyright © International Union of Crystallography]

Centrosymmetric and pseudo-centrosymmetric structures refined as non-centrosymmetric. H. D. Flack, G. Bernardinelli, D. A. Clemente, A. Linden, and A. L. Spek (2006). Acta Cryst. B62, 695-701. [E-Reprint Copyright © International Union of Crystallography]

Centrosymmetric crystal structures described as non-centrosymmetric; an analysis of reports in Inorganica Chimica Acta. H. D. Flack and G. Bernardinelli (2006). Inorganica Chimica Acta 359, 383 - 387. [E-Reprint Copyright © 2005 Elsevier Ltd.]

Crystal Packing. Angelo Gavezzotti and Howard Flack (2005). Teaching Pamphlet of the International Union of Crystallography No. 21, 2nd Edition. http://www.iucr.org/iucr-top/comm/cteach/pamphlets/21/index.html [E-Reprint Copyright © International Union of Crystallography]

Selectivity Enhancement in the Rh(II)-Catalyzed Cyclopropanation of Styrene with (Silanoxyvinyl)diazoacetates. Paul Müller, Gérald Bernardinelli, Yves F. Allenbach, Maria Ferri, and Howard D. Flack (2004). Organic Letters 6, 1725-1728. [Private E-Reprint].

The Mirror of Galadriel: looking at chiral and achiral crystal structures. H. D. Flack and G. Bernardinelli (2003). Crystal Engineering, 6, 213-223. [E-Reprint Copyright © 2004 Elsevier Ltd.]

Anti-wurtzite reoriented. M. Hostettler and H. D. Flack (2003). Acta Cryst. B59, 537 - 538. [E-Reprint Copyright © International Union of Crystallography]

Chiral and Achiral Crystal Structures. H. D. Flack (2003). Helvetica Chimica Acta 86, 905-921. [ E-Reprint Copyright © Helvetica Chimica Acta]

Reporting and evaluating absolute-structure and absolute-configuration determinations. H. D. Flack and G. Bernardinelli (2000). J. Appl. Cryst. 33, 1143-1148. [ E-Reprint and Supplementary Material Copyright © International Union of Crystallography]

Symmetry Elements in Space Groups and Point Groups - Addenda to two IUCr Reports on the Nomenclature of Symmetry. H. D. Flack, H. Wondratschek, Th. Hahn and S. C. Abrahams (2000). Acta Cryst. A56, 96-98. [ E-Reprint Copyright © International Union of Crystallography ]

Absolute structure and absolute configuration. H. D. Flack and G. Bernardinelli (1999). Acta Cryst. A55, 908-915. [ E-Reprint Copyright © International Union of Crystallography ]

High Energy Spectroscopy: Structure Refinement (Solid State Diffraction). Dieter Schwarzenbach and Howard D. Flack (1999). In Encyclopedia of Spectroscopy & Spectrometry, Edited by John Lindon, George Tranter, and John Holmes, pp 2271-2278. London: Academic Press. [Private E-Reprint]

Crystallographer's Guide to Internet Tools and Resources. Edited by H. D. Flack (1996). http://www.iucr.org/cww-top/int.index.html

World Wide Web for Crystallography. H. D. Flack (1996). J. Res. Natl. Inst. Stand. Technol. 101, 375-380. [Private E-Reprint]

Statistical Descriptors in Crystallography. II. Report of a Working Group on Expression of Uncertainty in Measurement. D. Schwarzenbach, S. C. Abrahams, H. D. Flack, E. Prince and A. J. C. Wilson (1995). Acta Cryst. A51, 565-569. [E-Reprint Copyright © International Union of Crystallography]

Statistical Descriptors in Crystallography, a Hypertext Combined Report. Edited by H.D. Flack (1995). http://www.iucr.org/iucr-top/comm/cnom/statdes/preface.html

Crystallographic Computing 6: A Window on Modern Crystallography. Edited by H. D. Flack, L. Párkányi and K. Simon, (1993). Oxford: Oxford University Press.

Structure of RNi3Al9 (R = Y, Gd, Dy, Er) with either ordered or partly-disordered arrangement of Al atom triangles and rare-earth-metal atoms. R. E. Gladyshevskii, K. Cenzual, H. D. Flack and E. Parthé (1993). Acta Cryst. B49, 468-474. [Private E-Reprint]

CREDUC: Cell Reduction and Twin Laws. - Y. Le Page and H. D. Flack (1992). In Xtal 3.2 Reference Manual., Eds. S. R. Hall, H. D. Flack and J. M. Stewart. Universities of Western Australia, Geneva and Maryland. Lamb: Perth.

NEWCEL: Transform bdf for Unit-Cell Change. H. D. Flack (1992). In Xtal 3.2 Reference Manual., Eds. S. R. Hall, H. D. Flack and J. M. Stewart. Universities of Western Australia, Geneva and Maryland. Lamb: Perth.

REFCAL: Process Reflection Data. H. D. Flack (1992). In Xtal 3.2 Reference Manual., Eds. S. R. Hall, H. D. Flack and J. M. Stewart. Universities of Western Australia, Geneva and Maryland. Lamb: Perth.

Xtal 3.2 Reference Manual and User's Guide. Editors S. R. Hall, H. D. Flack and J. M. Stewart (1992). Universities of Western Australia, Geneva and Maryland. Lamb: Perth.

DIFRAC, Single-Crystal Diffractometer Output-Conversion Software. - H. D. Flack , E. Blanc and D. Schwarzenbach (1992). J. Appl. Cryst. 25, 455-459. [Private E-Reprint]

On the Definition and Practical Use of Crystal-Based Azimuthal Angles. Erratum. D. Schwarzenbach and H. D. Flack (1992). J. Appl. Cryst. 25, 69. [Private E-Reprint]

The Evaluation of Transmission Factors and their First Derivatives with Respect to Crystal Shape Parameters. E. Blanc, D. Schwarzenbach and H. D. Flack (1991). J. Appl. Cryst. 24, 1035-1041. [Private E-Reprint]

On the Refinement on Profile, Background and Net Intensities. D. Schwarzenbach and H. D. Flack (1991). Acta Cryst.. A47, 134-137. [Private E-Reprint]

STARTX: Create an xtal binary data file. J. Stewart, J. Hobden, R. Doherty, G. Davenport, S. Hall and H. D. Flack (1990). In Xtal 3.0 Reference Manual., Eds. S. R. Hall and J. M. Stewart. pp 279-285. Universities of Western Australia and Maryland. Lamb: Perth.

REFM90: Convert scfs-90 file to/from xtal bdf. H. D. Flack (1990). In Xtal 3.0 Reference Manual., Eds. S. R. Hall and J. M. Stewart. pp 237-238. Universities of Western Australia and Maryland. Lamb: Perth.

PLOTX: Soft Interface to Plotting Devices. S. Hall, R. Olthof-Hazekamp, H. D. Flack, J. Hester and U. Bartsch (1990). In Xtal 3.0 Reference Manual., Eds. S. R. Hall and J. M. Stewart. pp 218-219. Universities of Western Australia and Maryland. Lamb: Perth.

LSQPL: Calculate Least-Squares Planes and Lines. G. Davenport and H. D. Flack (1990). In Xtal 3.0 Reference Manual., Eds. S. R. Hall and J. M. Stewart. pp. 144-146. Universities of Western Australia and Maryland. Lamb: Perth.

BONDAT: Generate Atom Coordinates. R. Doherty, J. Stewart and H. D. Flack (1990). In Xtal 3.0 Reference Manual., Eds. S. R. Hall and J. M. Stewart. pp 52-55. Universities of Western Australia and Maryland. Lamb: Perth.

On the Definition and Practical Use of Crystal-Based Azimuthal Angles. D. Schwarzenbach and H. D. Flack (1989). J. Appl. Cryst. 22, 601-605. [Private E-Reprint] (See Erratum: J. Appl. Cryst. 25, 69 [Private E-Reprint])

Statistical Descriptors in Crystallography, Report of the International Union of Crystallography Subcommittee on Statistical Descriptors. D. Schwarzenbach, S. C. Abrahams, H. D. Flack, W. Gonschorek, Th. Hahn, K. Huml, R. E. Marsh, E. Prince, B. E. Robertson, J. S. Rollett and A. J. C. Wilson (1989). Acta Cryst. A45, 63-75. [E-Reprint Copyright © International Union of Crystallography]

On the Use of Least-Squares Restraints for Origin Fixing in Polar Space Groups. H. D. Flack and D. Schwarzenbach (1988). Acta Cryst. A44, 499-506. [Private E-Reprint]

Systematics in Intensity Data: Avoidance, Correction, Detection and Use. H. D. Flack (1987, 1988). In Crystallographic Computing 4: Techniques and New Technologies., Edited by N. Issacs and M. Taylor, pp 141-148. Oxford: Clarendon Press. [Private E-Reprint]

Electron densities in VN. I. High-precision x-ray diffraction determination of the valence-electron density distribution and atomic displacement parameters. F. Kubel, H. D. Flack and K. Yvon (1987). Phys. Rev. B. 36, 1415-1419. [Private E-Reprint]

The Use of the Durbin-Watson d Statistic in Rietveld Analysis. R. J. Hill and H. D. Flack (1987). J. Appl. Cryst. 20, 356-361. [Private E-Reprint]

The Derivation of Twin Laws for (Pseudo-)Merohedry by Coset Decomposition. H. D. Flack (1987). Acta Cryst. A43, 564-568. [Private E-Reprint]

Least-Squares Absolute-Structure Refinement. A Case Study of the Effect of Absorption Correction, Data Region, Stability Constant and Neglect of Light Atoms. G. Bernardinelli and H. D. Flack (1987). Acta Cryst. A43, 75-78. [Private E-Reprint]

Correction for and Use of Systematics in Intensities. H. D. Flack (1986, 1987). In Crystallographic Computing., Edited by P. Paufler, V. Geist and D. Klimm, Supplement pp 6-13. Karl-Marx-Universität Leipzig. [Private E-Reprint]

Avoidance, Detection and Correction of Systematic Errors in Intensity Data. H. D. Flack (1985). In Crystallographic Computing 3: Data Collection, Structure Determination, Proteins and Databases., Edited by G. M. Sheldrick, C. Krüger and R. Goddard, pp 18-27. Oxford: Clarendon Press. [Private E-Reprint]

Least-Squares Absolute-Structure Refinement. Practical Experience and Ancillary Calculations. G. Bernardinelli and H. D. Flack (1985). Acta Cryst. A41, 500-511. [Private E-Reprint]

Bonding Study of TiC and TiN. I. High-precision x-ray-diffraction determination of the valence-electron density distribution, Debye-Waller temperature factors, and atomic static displacements in TiC0.94 and TiN0.99. A. Dunand, H. D. Flack and K. Yvon (1985). Phys. Rev. B. 31, 2299-2315. [Private E-Reprint]

Stereochemistry and Absolute Structure of (+)-8b-Acetoxy-12- (4-bromobenzoyloxy) - 13,14,15,16 - tetranorlabdane, C25H35BrO4. G. Bernardinelli, A. Dunand, H. D. Flack and K. Yvon (1984). Acta Cryst. C40, 1911-1914. [Private E-Reprint]

Correcting Intensity Data for Systematic Effects. H. D. Flack (1984). In Methods and Applications in Crystallographic Computing., Edited by S. R. Hall and T. Ashida, pp 41-55. Oxford: Clarendon Press. [Private E-Reprint]

A Segment Description for the unique set of reflections in non-centrosymmetric crystal classes. H. D. Flack (1984). J. Appl. Cryst. 17, 361-362. [Private E-Reprint]

On Enantiomorph-Polarity Estimation. H. D. Flack (1983). Acta Cryst. A39, 876-881. [Private E-Reprint]

Single Crystal X-Ray Study of Mo6Se8 Type Selenides Containing partially substituted (Mo,Me)6 Clusters (Me = Ru,Re). W. Hönle, H. D. Flack and K. Yvon (1983). J. Solid State Chem. 49, 157-165. [Private E-Reprint]

Z-(2)-Methoxy-1,2-diphenylvinyl Alcohol, A Remarkably Stable Enol. J. F. McGarrity, A. Cretton, A. A. Pinkerton, D. Schwarzenbach and H. D. Flack (1983). Angew. Chem. 95, 426-427. Angew. Chem. Int. Eng. (1983). 22, 405. Angew. Chem. Suppl. 551-563. [Private E-Reprint]

Electric Field Gradients and Charge Density in Corundum, a-Al2O3. J. Lewis, D. Schwarzenbach and H. D. Flack (1982). Acta Cryst. A38, 733-739. [Private E-Reprint]

Absorption and Extinction Corrections: Standard Tests. H. D. Flack, M. G. Vincent and N. W. Alcock (1980). Acta Cryst. A36, 682-686. [Private E-Reprint]

On the Polarization Factor for Crystal-Monochromated X-radiation. III. A Weighting Scheme for Products. H. D. Flack and M. G. Vincent (1980). Acta Cryst. A36, 620-624. [Private E-Reprint]

On the Polarization Factor for Crystal-Monochromated X-radiation. II. A Method for Determining the Polarization Ratio for Crystal Monochromators. M. G. Vincent and H. D. Flack (1980). Acta Cryst. A36, 614-620. [Private E-Reprint]

On the Polarization Factor for Crystal-Monochromated X-radiation. I. Assesment of Errors. M. G. Vincent and H. D. Flack (1980). Acta Cryst. A36, 610-614. [Private E-Reprint]

Structure of m -Chloro-pentachloro- m -(diethyl sulphide)- tris (diethyl sulphide) diiridium (III). A. F. Williams, H. D. Flack and M. G. Vincent (1980). Acta Cryst. B36, 1206-1208. [Private E-Reprint]

Structure of Di- m - chloro-tetrachlorotetrakis(diethyl sulphide) diiridium (III). A. F. Williams, H. D. Flack and M. G. Vincent (1980). Acta Cryst. B36, 1204-1206. [Private E-Reprint]

Testing for Serial Correlation in Intensity Data. H. D. Flack, M. G. Vincent and J. A. Vincent (1980). Acta Cryst. A36, 495-496. [Private E-Reprint]

The 2q Determination of Diffraction Peaks from 'poor' Powder Samples. Application to Biological Apatite. J. Jacquet, J. M. Very and H. D. Flack (1980). J. Appl. Cryst. 13, 380-384. [Private E-Reprint]

Intensity Errors due to Beam Inhomogeneity and Imperfectly Spherical Crystals. H. D. Flack and M. G. Vincent (1979). Acta Cryst. A35, 795-802. [Private E-Reprint]

A Priori Estimates of Errors in Intensities for Imperfectly Spherical crystals. M. G. Vincent and H. D. Flack (1979). Acta Cryst. A35, 78-82. [Private E-Reprint]

Refinement of Nb3Si and Nb3As : errata. R. M. Waterstrat, K. Yvon, H. D. Flack and E. Parthé (1978). Acta Cryst. B34, 3494. [Private E-Reprint]

Absorption-Weighted Mean Path Lengths for Spheres. H. D. Flack and M. G. Vincent (1978). Acta Cryst. A34, 489-491. [Private E-Reprint]

An Experimental Absorption-Extinction Correction Technique. H. D. Flack (1977). Acta Cryst. A33, 890-898. (Source code of Camel 77) [Private E-Reprint]

The X-ray System of Crystallographic Programs. J. M. Stewart, P. A. Machin, C. W. Dickinson, H. L. Ammon, H. Heck and H. D. Flack (1976). Technical Report TR-446 March 1976 of the University of Maryland.

Refinement of Nb3Si and Nb3As. R. M. Waterstrat, K. Yvon, H. D. Flack and E. Parthé (1975). Acta Cryst. B31, 2765-2769. [Private E-Reprint]

Camel Jockey, An Absorption Correction Program. H. D. Flack (1975). J. Appl. Cryst. 8, 520-521. (Source code of Camel 75) [Private E-Reprint]

The X-Ray System of Crystallographic Programs 1972. Supplement of Preprocessing Programs. H. D. Flack (1975). Internal Report, 1st. May 1975.

Automatic Absorption Correction using Intensity Measurements from Azimuthal Scans. H. D. Flack (1974). Acta Cryst. A30, 569-573. [Private E-Reprint]

Refinement of SmAu6. H. D. Flack, J. M. Moreau and E. Parthé (1974). Acta Cryst. B30, 820-821. [Private E-Reprint]

Les Structure Cristallines et Moléculaires des Complexes Thiocyanato et Isothiocyanato d'Iridium ou de Rhodium (III) II. Isothiocyanatopenta-ammine iridium (III) Dichloride. H. D. Flack (1973). Acta Cryst. B29, 2610-2611. [Private E-Reprint]

The Crystal and Molecular Structure of Thiocyanato and Isothiocyanato Ir and Rh Complexes. I. Thiocyanatopenta-ammineiridium (III) Diperchlorate, [Ir(SCN)(NH3)5 ] (ClO4)2. H. D. Flack and E. Parthé (1973). Acta Cryst. B29, 1099-1102. [Private E-Reprint]

Etude de la Structure Cristalline du Sulfite de Magnésium Hexahydraté, MgSO3 .6H2O. H. D. Flack (1973). Acta Cryst. B29, 656-658. [Private E-Reprint]

Sliding in Polytetrafluoroethylene Crystals. H. D. Flack (1974). J. Polymer Sci. (Polymer Physics Edition) 12, 81-87. [Private E-Reprint]

Compressibilities of some Layer Dichalcogenides. H. D. Flack (1972). J. Appl. Cryst. 5, 137-138. [Private E-Reprint]

High-pressure Phase of Polytetrafluoroethylene. H. D. Flack (1972). J. Polymer Sci. 10, 1799-1809. [Private E-Reprint]

Interpretation of Anomalous Streaks in Crystals of Anthrone. H. D. Flack (1970). Acta Cryst. A26, 678-680. [Private E-Reprint]

Short-Range Order in Crystals of Anthrone and in Mixed Crystals of Anthrone-Anthraquinone. H. D. Flack (1970). Phil. Trans. Roy. Soc. Lond. A266, 583-591.[Private E-Reprint]

Calculation of Dimensions of Ordered Regions in Triclinic and Monclinic Pseudosymmetric Crystals from the Intensity of Diffuse Scattering. H. D. Flack (1970). Phil. Trans. Roy. Soc. Lond. A266, 575-582. [Private E-Reprint]

Refinement and Thermal Expansion Coefficients of the Structure of Anthrone (20, -90oC) and Comparison with Anthraquinone. H. D. Flack (1970). Phil. Trans. Roy. Soc. Lond. A266, 561-574. [Private E-Reprint]


Updated 17th November 2016 by HDF - 19th December 2017 by EFL