Crystallography Open Database

Information card for entry 7047463

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Coordinates	7047463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H84 Cu3 N6 O6 Pr
Calculated formula	C87 H84 Cu3 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	15.447 ± 0.0005 Å
b	11.1229 ± 0.0004 Å
c	23.5679 ± 0.0009 Å
α	90°
β	106.343 ± 0.001°
γ	90°
Cell volume	3885.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0714
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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