Crystallography Open Database

Information card for entry 7002929

Preview

Coordinates	7002929.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	1
Formula	C90 H130 N4 Nd10 O66
Calculated formula	C90 H130 N4 Nd10 O66
SMILES	c12c3cccc1[O]([Nd]145678([O]2[Nd]29%10%11%12([N](=C3)C(C[OH]2)(C[OH]9)CO)([O]=C(O[Nd]239%13%14%15([O]%11C(C)=[O]2)([OH]C)[O]%12=C2[O]6[Nd]6%11%12%16([O]4C(C)=[O]7)(OC(=[O]%11)C)([O]47CC%11([N]%17=Cc%18c([O]9[Nd]9%19%204%17([O]32)([O]23CC4([N]%17=Cc%21c%22[O]%23[Nd]%24%25%26%27%28%29([O](c%22ccc%21)C)([O]=C(C)O[Nd]%21%22%30%31%32%33([N](=Cc%34c%35c(ccc%34)[O](C)[Nd]%34%36%37%38([O]%21%35)([O]%31C(C)=[O]%32)([O]=C(C)[O]%34[Nd]%21%31%322([O]%19(C%11)[Nd]73%17%23([O]69C4)([O]%27C(C)=[O]%26)([O]%29=C([O]%38%31)[O]%28%33)[O]%12C(=[O]%16)C)([O]=C(C)O%37)(OC(=[O]%21)C)[O]%20C(=[O]%32)C)OC(=[O]%36)C)C(C[OH]%22)(C[OH]%30)CO)[O]%24C(C)=[O]%25)[OH]C)CO)[O]%15C(C)=[O]%14)c([O]%13C)ccc%18)CO)[O]=C(C)O8)C)[O]1C(C)=[O]%10)OC(=[O]5)C)C.OC.CO
Title of publication	Templated assembly of μ5-CO32− decanuclear praseodymium and neodymium clusters through spontaneous fixation of atmospheric carbon dioxide
Authors of publication	Ke, Hongshan; Zhao, Lang; Xu, Gong-Feng; Guo, Yun-Nan; Tang, Jinkui; Zhang, Xi-Yan; Zhang, Hong-Jie
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	47
Pages of publication	10609 - 10613
a	17.7032 ± 0.0009 Å
b	26.5462 ± 0.0013 Å
c	26.6553 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	12526.7 ± 1.1 Å³
Cell temperature	197 ± 2 K
Ambient diffraction temperature	197 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1228
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7002929.cif
179733	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/29.	7002929.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002929.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002929.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7002929.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002929.cif