Crystallographic Computer Programs for CYBER-74.

Groth, P.; Husebye, Steinar; Haugen, T.; Novak, David P.; Hoeven, Marcel G. van der; Swahn, Carl‐Gunnar

doi:10.3891/acta.chem.scand.27-1837

Cited by 21 publications

(16 citation statements)

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“…Description of the computer programs applied is given by Groth (1973). The estimate of the standard deviation was based on counting statistics with an additional term of 2% of the net intensity.…”

Section: Single-crystal X-ray Datamentioning

confidence: 99%

The crystal structure of β-Mg₂PO₄OH, a synthetic hydroxyl analogue of wagnerite

Raade¹,

Remming²

1986

Zeitschrift Für Kristallographie - Crystalline Materials

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£-Mg 2 P0 4 0H I Crystal structure / Hydrogen bonding / IR spectrum / Cell parameters for the series Mg 2 P0 4 F (wagnerite) -/MVIg 2 P0 4 0H Abstract The crystal structure of/?-Mg 2 P0 4 0H (P2,/c, a = 9.656(3), b = 12.859(3), c = 12.069(4) Ä, β = 108.49(3)°, Ζ = 16) has been refined isotropically to a final /{-value of 0.052 for 1863 high-angle reflections.Fairly regular P0 4 tetrahedra, distorted cis-Mg0 4 (0H) 2 octahedra, and distorted Mg0 4 (0H) trigonal bipyramids are sharing either edges or vertices to build up a complex three-dimensional network. The variation in cell parameters for the solid-solution series Mg 2 P0 4 F-Mg 2 P0 4 0H with wagnerite structure is shown graphically. There are indications of preferred substitution of OH for F in the two 'largest' F/OH sites. Low valence sums in the bond-strength calculation are correlated with long Mg-Ο distances. Hydrogen bonding is relatively weak with strongly bent Ο -Η · · · Ο bonds. The infra-red spectrum is briefly discussed.

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Section: Single-crystal X-ray Datamentioning

confidence: 99%

The crystal structure of β-Mg₂PO₄OH, a synthetic hydroxyl analogue of wagnerite

Raade¹,

Remming²

1986

Zeitschrift Für Kristallographie - Crystalline Materials

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“…The origin along the c axis was fixed by holding the oxygen z parameter. The atomic scattering factors used were those calculated by Doyle & Turner (1968) for carbon, nitrogen and oxygen, and the contracted spherical scattering factor calculated by Stewart, Davidson & Simpson (1965) assembly of computer programs described by Groth (1973). The sin 0/2 cut-off value was varied systematically, refinements were performed with minimum cut-off values of 0, 0.40, 0.50, 0.60, 0.75, 0.85 and 0.95 A -1.…”

Section: Refinementmentioning

confidence: 99%

Deformation electron densities, X–X _HO Fourier synthesis vs ab initio calculations

Ottersen¹,

Almlöf²,

Hope³

1980

Acta Crystallogr Sect B

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The electron density deformation in acetamide, C2HsNO, has been determined by X-XHo Fourier synthesis. The experimental results are compared with theoretical densities calculated by ab initio HartreeFock methods. In addition, theoretical densities for diformohydrazide, C2H4N202, and carbonohydrazide, CH6N40, have also been computed, and these are compared with previously obtained experimental results. The theoretical maps have been approximately adjusted for thermal smearing in order to be more readily comparable with experimental maps. The most striking feature of the maps is the very low electron density in the N-N bonds, showing little or no increase compared to the free-atom densities.

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“…The total number of reflexions con-N(2) sidered was 2253; 1881 of these had I > 3a(I), and N(3) were treated as observed. The data were converted to N(5) relative structure amplitudes in the usual way by 0(2) programs locally adapted to a CDC 6600 computer by 0(3) H(N1) Groth (1973 (,&) in the nitroguanidine moieties of some related molecules…”

mentioning

confidence: 99%

Structure of 2-nitriminoimidazolidine

Nordenson¹

1981

Acta Crystallogr Sect B

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Crystallographic Computer Programs for CYBER-74.

Cited by 21 publications

References 0 publications

The crystal structure of β-Mg₂PO₄OH, a synthetic hydroxyl analogue of wagnerite

The crystal structure of β-Mg₂PO₄OH, a synthetic hydroxyl analogue of wagnerite

Deformation electron densities, X–X _HO Fourier synthesis vs ab initio calculations

Structure of 2-nitriminoimidazolidine

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Crystallographic Computer Programs for CYBER-74.

Cited by 21 publications

References 0 publications

The crystal structure of β-Mg2PO4OH, a synthetic hydroxyl analogue of wagnerite

The crystal structure of β-Mg2PO4OH, a synthetic hydroxyl analogue of wagnerite

Deformation electron densities, X–X HO Fourier synthesis vs ab initio calculations

Structure of 2-nitriminoimidazolidine

Contact Info

Product

Resources

About

The crystal structure of β-Mg₂PO₄OH, a synthetic hydroxyl analogue of wagnerite

The crystal structure of β-Mg₂PO₄OH, a synthetic hydroxyl analogue of wagnerite

Deformation electron densities, X–X _HO Fourier synthesis vs ab initio calculations