Switch of channel geometry by 1D component slide responding to slight structural stimuli of adsorbed guest

CrystEngComm

Volumn 12, Issue 1, 2010, Pages 82-84

  Takamizawa, Satoshi ^a,b   Akatsuka, Takamasa ^a   Miyake, Ryosuke ^a  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 72749093809     PISSN: 14668033     EISSN: 14668033     Source Type: Journal    
DOI: 10.1039/b917263g     Document Type: Article

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26. n·2 acetone (1·2(acetone)): To the suspension of acetate copper(II) monohydrate 100 mg (0.50 mmol) in acetone 100 ml, benzoic acid 2.44 g (20 mmol, 20 eq) was added. After the solution was stirred at room temperature until all acetate copper dissolved in the acetone, pyrazine was added by vapor diffusion. The resulting blue plate crystal was filtered and dried in vacuo to obtain 160 mg (yield: 96%). The sample without the drying process was used for single crystal X-ray analysis.
27. 2 (SHELXL-97). Restraints were used for all atoms (SIMU and ISOR for all atoms and SADI and FLAT for benzene ring). The non-hydrogen atoms were refined anisotropically; the hydrogen atoms were fixed at calculated positions.
28. 3, CCDC 736068.
29. Powder X-ray diffraction was measured on a diffractometer (RINT-2000, Rigaku) at 298 K. The crystalline powder was mounted in sealed poly(ethylene) film to maintain the corresponding vapor atmosphere during measurement, following the adsorption step (3 h - 1 day).
30. The calculated powder X-ray diffraction pattern of the empty crystal and acetone-including crystal 1 was calculated from the data of single-crystal X-ray structural analyses measured at 298 K. In particular, for the acetone-including crystal 1 data was used at 298 K, which was determined only the cell parameter. The crystal structure cannot be determined because of the high measurement temperature.
31. rMeasured XRPD pattern of empty crystal of 1 shows a similar sharp pattern of the calculated pattern from the crystal structure of the empty crystal 1 (also see Fig. S2).
32. 3, CCDC745355
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35. The widest part of acetone molecules was calculated by adding the van der Waals radius of H atom (1.2 ) to the distance between H(3S1) and H(2S1) (ca.4 ).
36. As shown in the inset of Fig. 3c, the distances between benzoate and acetone in different disorder groups were irrelevant (O1S-C11*: 2.50). In addition, considering the irrelevant combination of the neighboring benzoate (C11-C11*: 2.80, *symmetry operation: 1 - x, y, 1 - z), the possible combination of the disorder groups should all be in the same group (all blue or all red) in a 1D chain
37. S. Takamizawa K. Kojima T. Akatsuka Inorg. Chem. 2006 45 4580