Crystallography Open Database

Information card for entry 7047464

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Coordinates	7047464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C101 H103 N6 O6 Pr
Calculated formula	C101 H103 N6 O6 Pr
Title of publication	Supramolecular self-assembly for designing non-centrosymmetric crystals based on Keggin polyoxometallates and crown ether.
Authors of publication	Xiong, Jun; Kubo, Kazuya; Lü, Shao-Fang; Li, Ming; Nakamura, Takayoshi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	39
Pages of publication	14001 - 14007
a	15.5978 ± 0.0005 Å
b	10.9827 ± 0.0004 Å
c	24.0719 ± 0.0008 Å
α	90°
β	91.6974 ± 0.0017°
γ	90°
Cell volume	4121.9 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0363
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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