Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination

G. de With; Sybolt Harkema; D. Feil

doi:10.1107/S0567740876009904

Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination

G. de With, Sybolt Harkema, D. Feil

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Abstract

The crystal structure and electronic charge distribution of pyrazine (1,4-diazabenzene) has been determined at 184 K by X-ray methods. The structural results of Wheatley [Acta Cryst. (1957), 10, 182-187] have been confirmed. A clear indication of bonding effects is obtained. Neither positional and thermal parameters nor difference-Fourier maps are affected by extinction. The effect of thermal diffuse scattering (TDS) on positional parameters is also negligible. However, after correction for TDS, thermal parameters increase significantly. The difference-Fourier map is influenced by TDS as well as the inclusion of high-order Fourier terms.

Original language	Undefined
Pages (from-to)	3178-3185
Journal	Acta Crystallographica Section B: Structural crystallography and crystal chemistry
Volume	32
Issue number	12
DOIs	https://doi.org/10.1107/S0567740876009904
Publication status	Published - 1976

Keywords

IR-59136

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de With, G., Harkema, S., & Feil, D. (1976). Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination. Acta Crystallographica Section B: Structural crystallography and crystal chemistry, 32(12), 3178-3185. https://doi.org/10.1107/S0567740876009904

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abstract = "The crystal structure and electronic charge distribution of pyrazine (1,4-diazabenzene) has been determined at 184 K by X-ray methods. The structural results of Wheatley [Acta Cryst. (1957), 10, 182-187] have been confirmed. A clear indication of bonding effects is obtained. Neither positional and thermal parameters nor difference-Fourier maps are affected by extinction. The effect of thermal diffuse scattering (TDS) on positional parameters is also negligible. However, after correction for TDS, thermal parameters increase significantly. The difference-Fourier map is influenced by TDS as well as the inclusion of high-order Fourier terms.",

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T1 - Crystal structure and charge distribution of pyrazine: effects of extinction, thermal diffuse scattering and series termination

AU - de With, G.

AU - Harkema, Sybolt

AU - Feil, D.

PY - 1976

Y1 - 1976

N2 - The crystal structure and electronic charge distribution of pyrazine (1,4-diazabenzene) has been determined at 184 K by X-ray methods. The structural results of Wheatley [Acta Cryst. (1957), 10, 182-187] have been confirmed. A clear indication of bonding effects is obtained. Neither positional and thermal parameters nor difference-Fourier maps are affected by extinction. The effect of thermal diffuse scattering (TDS) on positional parameters is also negligible. However, after correction for TDS, thermal parameters increase significantly. The difference-Fourier map is influenced by TDS as well as the inclusion of high-order Fourier terms.

AB - The crystal structure and electronic charge distribution of pyrazine (1,4-diazabenzene) has been determined at 184 K by X-ray methods. The structural results of Wheatley [Acta Cryst. (1957), 10, 182-187] have been confirmed. A clear indication of bonding effects is obtained. Neither positional and thermal parameters nor difference-Fourier maps are affected by extinction. The effect of thermal diffuse scattering (TDS) on positional parameters is also negligible. However, after correction for TDS, thermal parameters increase significantly. The difference-Fourier map is influenced by TDS as well as the inclusion of high-order Fourier terms.

KW - IR-59136

U2 - 10.1107/S0567740876009904

DO - 10.1107/S0567740876009904

M3 - Article

VL - 32

SP - 3178

EP - 3185

JO - Acta Crystallographica Section B: Structural crystallography and crystal chemistry

JF - Acta Crystallographica Section B: Structural crystallography and crystal chemistry

SN - 0567-7408

IS - 12

ER -