Crystallography Open Database

Information card for entry 7002930

Preview

Coordinates	7002930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H126 N4 O66 Pr10
Calculated formula	C88 H122 N4 O66 Pr10
SMILES	c12c3cccc1[O](C)[Pr]145678([O]2[Pr]29%10%11%12([N](=C3)C(C[OH]2)(C[OH]9)CO)([O]=C(O[Pr]239%13%14%15([O]%11C(C)=[O]2)([OH]C)[O]%12=C2[O]8[Pr]8%11%12%16([O]%17%18CC%19([N]%20=Cc%21c([O]9[Pr]9%22%23%24%17%20([O]32)([O]23CC%17([N]%20=Cc%25c%26[O]%27[Pr]%28%29%30%31%32%33([O](c%26ccc%25)C)([O]=C(C)O[Pr]%25%26%34%35%36%37([N](=Cc%38c%39c(ccc%38)[O](C)[Pr]%38%40%41%42([O]%25%39)([O]%35C(C)=[O]%36)([O]=C(C)[O]%38[Pr]%25%35%362([O]%22(C%19)[Pr]%18%243%20%27([O]89C%17)([O]%31C(C)=[O]%30)([O]%33=C([O]%32%37)[O]%42%35)[O]%12C(C)=[O]%16)([O]=C(C)O%41)(OC(=[O]%25)C)[O]%23C(C)=[O]%36)[O]=C(C)O%40)C(C[OH]%26)(C[OH]%34)CO)[O]%28C(C)=[O]%29)[OH]C)CO)[O]%15C(C)=[O]%14)c([O]%13C)ccc%21)CO)([O]5C(C)=[O]4)([O]=C(C)O7)OC(=[O]%11)C)C)[O]1C(C)=[O]%10)[O]=C(C)O6.O.O
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	17.7601 ± 0.001 Å
b	26.4882 ± 0.0015 Å
c	26.809 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	12611.8 ± 1.2 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	0.0958
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.221
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
179733 (current)	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.	7002930.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002930.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002930.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002930.cif