Useful Citations

Hardware

Oxford Cryosystems CryoStream
J. Cosier & A. M. Glazer, J. Appl. Cryst. (1986), 19, 105-107.

Oxford Crysosystems HeliX
A. E. Goeta, L. K. Thompson, C. L. Sheppard, S. S. Tandon, C. W. Lehmann, J. Cosier, C. Webster & J. A. K. Howard, Acta Cryst. (1999), C55, 1243-1246; Oxford Cryosystems Newsletter, Issue 2, August 2003.

Small-scale Recrystallisation Apparatus
D. J. Watkin, J. Appl. Cryst. (1972), 5, 250.

Diamond Light Source – Beamline I19
H. Nowell, S. A. Barnett, K. E. Christensen, S. J. Teat & D. R. Allan, J. Synch. Rad. (2012), 19, 435-441.

 

Data Processing

DENZO/SCALEPACK/HKL COLLECT
Z. Otwinowski & W. Minor, Processing of X-ray Diffraction Data Collected in Oscillation Mode, Methods Enzymol. (1997), 276, Eds C. W. Carter, R. M. Sweet, Academic Press.

CrysAlisPRO
CrysAlisPRO, Oxford Diffraction /Agilent Technologies UK Ltd, Yarnton, England.

Scaling/Illuminated Volume Correction
C. H. Görbitz, Acta Cryst. (1999), B55, 1090-1098.

Sortav
R. H. Blessing, Acta Cryst. (1995), A51, 33-38.

Gaussian Integration Extinction Correction
P. Coppens & W. C. Hamilton, Acta Cryst. (1970). A26, 71-83.

 

Structure Solution

SIR92
A. Altomare, G. Cascarano, C. Giacovazzo, A. Guagliardi, M. C. Burla, G. Polidori & M. Camalli, J. Appl. Cryst. (1994), 27, 435.

SIR97
A. Altomare, M. C. Burla, M. Camalli, G. Cascarano, C. Giacovazzo, A. Guagliardi, A. G. G. Moliterni, G. Polidori & R. Spagna, J. Appl. Cryst. (1999), 32, 115-119.

SIR2000
M. C. Burla, M. Camalli, B. Carrozzini, G. L. Cascarano, C. Giacovazzo, G. Polidori & R. Spagna, J. Appl. Cryst. (2001). 34, 523-526.

SIR2004
M. C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori & R. Spagna, J. Appl. Cryst. (2005). 38, 381-388.

SuperFlip
L. Palatinus & G. Chapuis, J. Appl. Cryst. (2007), 40, 786-790.

SHELXS
G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122.

 

Structure Refinement

CRYSTALS
P. W. Betteridge, J. R. Carruthers, R. I. Cooper, K. Prout, & D. J. Watkin, J. Appl. Cryst. (2003), 36, 1487.

Hydrogen Atom Treatment
R. I. Cooper, A. L. Thompson & D. J. Watkin, J. Appl. Cryst. (2010), 43, 1100-1107.

Absolute Structure Determination
A. L. Thompson & D. J. Watkin, J. Appl. Cryst. (2011), 44, 1017-1022.

Non-atomic Electron Distributions (“special shapes”)
L. Schröder, D. J. Watkin, A. Cousson, R. I. Cooper & W. Paulus, J. Appl. Cryst. (2004), 37, 545-550.

Chebychev Polynomial Weighting Scheme
E. Prince, Mathematical Techniques in Crystallography and Materials Science, Springer-Verlag, New York, 1982; J. R. Carruthers & D. J. Watkin, Acta Cryst. (1979), A35, 698-699; D. J. Watkin, Acta Cryst. (1994), A50, 411-437.

Definitions of U[equiv]
D. Watkin, Acta Cryst. (2000), B56, 747-749.

Extinction Correction (used in CRYSTALS)
A. C. Larsen, Crystallographic Computing (1970), p291-294, Eds. F. R Ahmed, S. R. Hall & C. P. Huber, Munksgaard, Copenhagen.

ROTAX
R. I. Cooper, R. O. Gould, S. Parsons & D. J. Watkin, J. Appl. Cryst. (2002), 35, 168-174.

SQUEEZE
A. Spek, J. Appl. Cryst. (2003), 36, 7-13; P. van der Sluis & A. L. Spek, Acta Cryst. (1990). A46, 194-201.

Calculation of Real and Anomalous X-ray Dispersion Co-efficients using, e.g. FPrime.
D. T. Cromer, J. Appl. Cryst. (1983), 16, 433.

SMTK
M. Sadki & D. J. Watkin, J. Appl. Cryst. (2011). 44, 52-59.

 

Absolute Configuration

Flack Parameter
H. D. Flack, Acta Cryst. (1983), A39, 876-881; H. D. Flack & G. Bernardinelli, J. Appl. Cryst. (2000), 33, 1143-1148.

Hooft Parameter
R. W. W. Hooft, L. H. Straver & A. L. Spek, J. Appl. Cryst. (2008), 41, 96-103.

Determination of Absolute Structure
A. L. Thompson, D. J. Watkin, Z. A. Gal, L. Jones, J. Hollinshead, S. F. Jenkinson, G. W. J. Fleet & R. J. Nash, Acta Cryst. (2008), C64, o649-o652; A. L. Thompson & D. J. Watkin, Tet.: Asymm. (2009), 20, 712-717.

FRIEDIF
H. D. Flack & U. Shmueli, Acta Cryst. (2007), A63, 257-265.

 

Visualisation & Data Analysis Software

CAMERON
CAMERON, D. J. Watkin, C. K. Prout & L. J. Pearce. Oxford, UK, 1996.

MCE
J. Rohlicek & M. Husak, J. Appl. Cryst. (2007), 40, 600-601.

PLATON
PLATON, A Multipurpose Crystallographic Tool, A. L. Spek. Utrecht, the Netherlands, 1998.; A. Spek, J. Appl. Cryst. (2003), 36, 7-13.

ADDSYM
A. L. Spek, “PLATON, A Multipurpose Crystallographic Tool.” Utrecht University, Utrecht, The Netherlands, 2001, http://www.cryst.chem.uu.nl/platon/; A. Spek, J. Appl. Crystallogr. (2003), 36, 7-13; Y. Le Page, J. Appl. Cryst. (1988), 21, 983.

IVTON
T. Balić Žunić & I. Vicković, J. Appl. Cryst. (1996), 29, 305-306.

CSD
F. H. Allen, Acta Cryst. (2002), B58, 380-388.

ConQuest
I. J. Bruno, J. C. Cole, P. R. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson & R. Taylor, Acta Cryst. (2002), B58, 389-397.

H-bonding Graph-set Analysis
J. Bernstein, R. E. Davis, L. Shimoni & N-L. Chang, Angew. Chem. Int. Ed. (1995), 34, 1555-1573.

Mercury
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek & P. A. Wood, J. Appl. Cryst. (2008), 41, 466-470.

PASCal
M. J. Cliffe & A. L. Goodwin, J. Appl. Cryst. (2012), 45, 1321-1329.

WebCSD
I. R. Thomas, I. J. Bruno, J. C. Cole, C. F. Macrae, E. Pidcock & P. A. Wood, J. Appl. Cryst. (2010), 43, 362-366.

Vista
CCDC (1994). Vista – A Program for the Analysis and Display of Data Retrieved from the CSD. Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, England.

Mogul
I. J. Bruno, J. C. Cole, M. Kessler, Jie Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris & A. G. Orpen, J. Chem. Inf. Comput. Sci. (2004), 44, 2133-2144.

CrystalExplorer:  Hirshfeld Surfaces
M. A. Spackman & D.  Jayatilaka, CrystEngComm (2009), 11 ,19-32.

CrystalExplorer:  Fingerprint plots
M. A. Spackman & J. J. McKinnon, CrystEngComm (2002), 4 ,378-392.

CrystalExplorer:  Interpreting Results
J. J. McKinnon, M. A. Spackman & A. S. Mitchell, Acta Cryst. (2004), B60, 627-668; J. J. McKinnon, D. Jayatilaka & M. A. Spackman, Chem Commun. (2007), 3814-3816; M. A. Spackman, J. J. McKinnon & D. Jayatilaka, CrystEngComm (2008), 10, 377-388.

dSNAP
G. Barr, C. J. Gilmore, A. Parkin & C. Wilson, J. Appl. Cryst. (2005), 38, 833-841.

 

Miscellaneous

The difference between Isomorphous and Isostructural
“Crystalline Molecular Complexes and Compounds, Volume I”, Frank H. Herbstein, Oxford University Press 2005, p606.

Nomenclature of Inorganic Structure Types
J. Lima-de-Faria, E. Hellner, F. Liebau, E. Makovicky & E. Parthé, Acta Cryst. (1990), A46, 1-11.

Why Carbonyls often fail the Hirshfeld Test
D. Braga & T. F. Koetzle, Acta Cryst. (1988). B44, 151-156.

Carbonyl-carbonyl interactions
F. H. Allen, C. A. Baalham, J. P. M. Lommerse & P. R. Raithby, Acta Cryst. (1998), B54, 320-329.