Crystallography Open Database

Information card for entry 4117417

Preview

Coordinates	4117417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48.27 H51.195 Cl6 N6.92 O Pd3
Calculated formula	C48.274 H42 Cl6 N6.9215 O Pd3
SMILES	[Pd]1(Cl)(Cl)[NH]2c3ccccc3[NH]1Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C[NH]1[Pd](Cl)(Cl)[NH](c3c1cccc3)Cc1ccc(cc1)C2.O.N#CC.N#CC.c1ccccc1
Title of publication	Metal-Macrocycle Framework (MMF): Supramolecular Nano-Channel Surfaces with Shape Sorting Capability
Authors of publication	Shohei Tashiro; Ryou Kubota; Mitsuhiko Shionoya
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	2461 - 2464
a	19.6178 ± 0.0008 Å
b	52.238 ± 0.003 Å
c	14.3202 ± 0.0005 Å
α	90°
β	91.2573 ± 0.001°
γ	90°
Cell volume	14671.7 ± 1.2 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.3121
Goodness-of-fit parameter for all reflections included in the refinement	0.989
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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