PEANUT: Computer graphics program to represent atomic displacement parameters

Hummel, W.; Hauser, Jürg; Bürgi, Hans‐Beat

doi:10.1016/0263-7855(90)80006-2

Cited by 77 publications

(55 citation statements)

References 6 publications

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“…Difference mean-square surfaces [U HS -U LS ] calculated by using PEANUT. [43] Positive surfaces are in grey, negative surfaces are in black. The arrows depict the normal to each triazole ring.…”

Section: Thermal Motion Analysismentioning

confidence: 99%

Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)₂(NCS)₂]·H₂O in the Light‐Induced and Thermally Quenched Metastable States

Legrand

Pillet²,

Carbonera

et al. 2007

Eur J Inorg Chem

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Keywords: Iron(II) / Photoswitching / Structural analysis / Photomagnetism / Spin crossover [Fe(btr) 2 (NCS) 2 ]·H 2 O [btr = 4,4Ј-bis(1,2,4-triazole)] is the archetype of highly cooperative and low-dimensional spincrossover complexes, which exhibit low-spin (LS) to highspin (HS) light-induced conversion at very low temperature. The structural reorganizations related to the light-induced and thermally induced LS-HS transitions were characterized by single-crystal X-ray diffraction below the relaxation temperature (T = 15 K Ͻ T LIESST ) and at 130 K within the thermal hysteresis loop. We show that the LIESST and thermal spin transitions lead to the same structural variations, namely an elongation of the Fe-N bonds by 0.18 Å (Fe-N NCS ) and 0.20 Å (Fe-N btr ), on going from LS to HS, together with a reorientation of the NCS group by nearly 13°. The atomic displacement amplitudes, derived from the crystal structures,

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Section: Thermal Motion Analysismentioning

confidence: 99%

Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)₂(NCS)₂]·H₂O in the Light‐Induced and Thermally Quenched Metastable States

Legrand

Pillet²,

Carbonera

et al. 2007

Eur J Inorg Chem

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“…The higher value occurs when anharmonic corrections are applied to translation only. These values may be compared to the temperature dependence of the dispersion curves observed by Dolling & Powell (1970) at 100 and 298 K. Gru È neisen constants have been estimated at Difference displacement parameters (U obs À U calc ) for HMT at 15,50,80,120,160,200 K, displayed as root-mean-square surfaces (Hummel et al, 1990); solid lines indicate positive differences, dotted lines indicate negative differences, scale factor 9.23: (a) model 1_h, (b) model 1_atl. Note that the differences for the hydrogen atoms are bigger than for carbon and nitrogen atoms because '(U ij ) for the hydrogen atoms are a factor about 2 to 5 times bigger than those of carbon and nitrogen atoms.…”

Section: Discussionmentioning

confidence: 99%

Anharmonicity in anisotropic displacement parameters

Bürgi

Capelli

Birkedal

2000

Acta Crystallogr A Found Crystallogr

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A quasi-harmonic molecular-mean-®eld model for analyzing anharmonic temperature evolution of anisotropic displacement parameters is described. Anharmonic effects are taken into account through a Gru È neisen-type temperature dependence of effective vibrational frequencies. The method is applied to neutron and X-ray diffraction data of hexamethylenetetramine measured between 15 and 298 K. The resulting Gru È neisen parameters and other characteristics of molecular motion in the solid state agree well with those obtained from independent vibrational data. The analysis also suggests errors in the ADP's due to insuf®cient extinction corrections in the diffraction data.

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“…1. Stereoscopic PEANUT (Hummel, Hauser & Biirgi, 1990) drawing of the title compound showing the atom-numbering scheme. Displacement ellipsoids are shown at the 30% probability level; H atoms have been omitted for clarity.…”

Section: Rh Rh ~~ / (I)mentioning

confidence: 99%

Di-μ-chloro-bis[(cis,cis-η4-1,5-cyclooctadiene)rhodium(I)]: a redetermination

Ridder¹

1994

Acta Crystallogr C

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The structure of [Rh2C12(C8H12)2] has been redetermined. The precision of this structure determination compared with other published data shows an improvement such that averaged bond distance and angle e.s.d.'s are smaller by a factor of two. The bond distances in the cis,cis-1,5-cyclooctadiene ring are compared to those of analogous compounds in the Cambridge Structural Database. The title compound has no molecular symmetry; the cis,cis-l,5-cyclooctadiene rings each have a boat conformation showing C2v symmetry. CommentThe crystal structure of the title compound (I) was reported for the first time by Ibers & Snyder (1962) who used the equi-inclination Weissenberg technique leading to R = 0.10 for 779 reflections. It was impossible for these authors to distinguish, on the basis of length, the single bonds from the double bonds in the cis,cis-l,5-cyclooctadiene rings (abbreviated hereafter as cc-cod).

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PEANUT: Computer graphics program to represent atomic displacement parameters

Cited by 77 publications

References 6 publications

Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)₂(NCS)₂]·H₂O in the Light‐Induced and Thermally Quenched Metastable States

Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)₂(NCS)₂]·H₂O in the Light‐Induced and Thermally Quenched Metastable States

Anharmonicity in anisotropic displacement parameters

Di-μ-chloro-bis[(cis,cis-η4-1,5-cyclooctadiene)rhodium(I)]: a redetermination

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PEANUT: Computer graphics program to represent atomic displacement parameters

Cited by 77 publications

References 6 publications

Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)2(NCS)2]·H2O in the Light‐Induced and Thermally Quenched Metastable States

Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)2(NCS)2]·H2O in the Light‐Induced and Thermally Quenched Metastable States

Anharmonicity in anisotropic displacement parameters

Di-μ-chloro-bis[(cis,cis-η4-1,5-cyclooctadiene)rhodium(I)]: a redetermination

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Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)₂(NCS)₂]·H₂O in the Light‐Induced and Thermally Quenched Metastable States

Optical, Magnetic and Structural Properties of the Spin‐Crossover Complex [Fe(btr)₂(NCS)₂]·H₂O in the Light‐Induced and Thermally Quenched Metastable States