Crystal structure refinement by least squares with the ElectroData computer

Lavine, L. R.; Rollett, J. S.

doi:10.1107/s0365110x56000759

Cited by 7 publications

(3 citation statements)

References 2 publications

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“…of computer time and the third stage (in which hydrogen contributions were included) required 20 hr. The computer programme employed has been described by Lavine & Rollett {1956). The positional parameters only were refined in the first stage, but the results of the second stage were used to assign individual isotropic temperature factors to the atoms.…”

Section: Three-dimensional Refinementmentioning

confidence: 99%

The crystal structure of dibenzyl phosphoric acid

Dunitz¹,

Rollett²

1956

Acta Crystallogr

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Dibenzyl-phosphoric acid, (C6HsCH~)2PO4H, forms crystals of symmetry P21/a with a = 20-29, b = 5.71, c --12.65 A, fl = 103 ° 13'. The crystal structure has been determined, and refined by Fourier and least-squares analysis of 2951 general (hkl) data. The dimensions and form of the diesterified phosphate group in this structure are compared with those used by Crick & Watson in the corresponding part of their model for deoxyribonucleic acid. There is a striking similarity between the two groups, although some of the precise dimensions given by this analysis are significantly different from those which had been assumed.

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Section: Three-dimensional Refinementmentioning

confidence: 99%

The crystal structure of dibenzyl phosphoric acid

Dunitz¹,

Rollett²

1956

Acta Crystallogr

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“…It was programmed in a symbolic machine language, or in Fortran. For the mainframe machines, besides structure determination programs (Fourier-Patterson and direct methods), least-squares refinement programs were written by Friedlander et al (1955), by Sparks et al (1956) at UCLA, by Lavine & Rollett (1956) at Oxford, and by Busing et al (1962) at Oak Ridge (ORFLS). These codes were very influential and inspired many later programs.…”

Section: Computersmentioning

confidence: 99%

The success story of crystallographyThis Laue centennial article has also been published inZeitschrift für Kristallographie[Schwarzenbach (2012).Z. Kristallogr.227, 52–62].

Schwarzenbach

2011

Acta Cryst Sect A

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Diffractionists usually place the birth of crystallography in 1912 with the first X-ray diffraction experiment of Friedrich, Knipping and Laue. This discovery propelled the mathematical branch of mineralogy to global importance and enabled crystal structure determination. Knowledge of the geometrical structure of matter at atomic resolution had revolutionary consequences for all branches of the natural sciences: physics, chemistry, biology, earth sciences and material science. It is scarcely possible for a single person in a single article to trace and appropriately value all of these developments. This article presents the limited, subjective view of its author and a limited selection of references. The bulk of the article covers the history of X-ray structure determination from the NaCl structure to aperiodic structures and macromolecular structures. The theoretical foundations were available by 1920. The subsequent success of crystallography was then due to the development of diffraction equipment, the theory of the solution of the phase problem, symmetry theory and computers. The many structures becoming known called for the development of crystal chemistry and of data banks. Diffuse scattering from disordered structures without and with partial long-range order allows determination of short-range order. Neutron and electron scattering and diffraction are also mentioned.

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“…It was programmed in a symbolic machine language, or in FOR-TRAN. For the mainframe machines, besides structure determination programs (Fourier-Patterson and direct methods), least-squares refinement programs were written by Friedlander et al (1955), by Sparks et al (1956) at UCLA, by Lavine & Rollet (1956) at Oxford, and by Busing et al (1962) at Oak Ridge (ORFLS). These codes were very influential and inspired many later programs.…”

Section: Computersmentioning

confidence: 99%

The success story of crystallography

Schwarzenbach¹

2012

Zeitschrift für Kristallographie

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Abstract. Diffractionists usually place the birth of crystallography in 1912 with the first X-ray diffraction experiment of Friedrich, Knipping and Laue. This discovery propelled the mathematical branch of mineralogy to global importance and enabled crystal structure determination. Knowledge of the geometrical structure of matter at atomic resolution had revolutionary consequences for all branches of the natural sciences: physics, chemistry, biology, earth sciences and material science. It is scarcely possible for a single person in a single article to trace and appropriately value all of these developments. This article presents the limited, subjective view of its author and a limited selection of references. The bulk of the article covers the history of X-ray structure determination from the NaCl structure to aperiodic structures and macromolecular structures. The theoretical foundations were available by 1920. The subsequent success of crystallography was then due to the development of diffraction equipment, the theory of the solution of the phase problem, symmetry theory and computers. The many structures becoming known called for the development of crystal chemistry and of data banks. Diffuse scattering from disordered structures without and with partial long-range order allows determination of short-range order. Neutron and electron scattering and diffraction are also mentioned.

show abstract

Crystal structure refinement by least squares with the ElectroData computer

Cited by 7 publications

References 2 publications

The crystal structure of dibenzyl phosphoric acid

The crystal structure of dibenzyl phosphoric acid

The success story of crystallographyThis Laue centennial article has also been published inZeitschrift für Kristallographie[Schwarzenbach (2012).Z. Kristallogr.227, 52–62].

The success story of crystallography

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