Crystallography Open Database

Information card for entry 4335529

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Coordinates	4335529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Dy N27 O33
Calculated formula	C36 H36 Dy N27 O33
SMILES	[Dy]12([O]=C3N4C5N6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C%13N(C(=O)N%14C%13N(CN%13C(=O)N%15C%16N(CN%17C(=[O]1)N(C1N(C(=O)N(C%171)C%15)C6)C4)C(=O)N(C%14)C%13%16)C%12=O)CN1C(=O)N(CN4C9C8N(CN3C57)C4=O)C%10C%111)([OH2])([OH2])([O]=N(=O)O2)([OH2])[OH2].O.O.O=N(=O)[O-].O=N(=O)[O-].O.O.O.O.O.O
Title of publication	Dy(III) Single-Ion Magnet Showing Extreme Sensitivity to (De)hydration
Authors of publication	Min Ren; Dawid Pinkowicz; Minyoung Yoon; Kimoon Kim; Li-Min Zheng; Brian K. Breedlove; Masahiro Yamashita
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8342 - 8348
a	32.006 ± 0.008 Å
b	14.851 ± 0.004 Å
c	11.859 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5637 ± 3 Å³
Cell temperature	269 ± 1 K
Ambient diffraction temperature	269 ± 1 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1195
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179458 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/55.	4335529.cif
101462	2014-02-14	cif/ Adding structures of 4335529 via cif-deposit CGI script.	4335529.cif