Crystallography Open Database

Information card for entry 4117309

Preview

Coordinates	4117309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H145 B3 Co20 F12 N12 O73
Calculated formula	C72 H120 B3 Co20 F12 N12 O72
SMILES	C12C=CC3=[O][Co]456([NH](C)C)[O]=C7C=CC8=[O][Co]9%10([O]=1)([NH](C)C)[OH]1[Co]%11%12%13%14[OH]%15[Co]%16%17%18([NH](C)C)[O]%13C%13C=CC%19=[O][Co]%20%21%22([NH](C)C)[O]%23C%24C=CC%25=[O][Co]%26%27%28([NH](C)C)[O]=C%29C=CC%30=[O][Co]%31%32([O]=%24)([NH](C)C)[OH]%24[Co]%33%34%35%23[OH]%23[Co]%36%37%38([NH](C)C)[O]=C([O]%31%35)C=CC%31=[O][Co]%35%39%40([NH](C)C)[OH]%41[Co]%42%43%44([OH]5[Co]5%45%23([O]4C(C=CC(=[O]%35)[O]6%44)=[O]%36)[OH]%14[Co]([O]2%12)([O]=%13)([NH](C)C)([O]=C(C=CC(=[O]%22)[O]%34%37)[O]%385)[O]3%45)[O]7[Co]234([NH](C)C)[OH]%42[Co]561([O]38)[OH]1[Co]38%12%13[O]%29[Co]%14%22([NH](C)C)([OH]%13[Co]%24%41([O]%30%14)([O]%40C(C=CC(=[O]4)[O]%39%43)=[O]%22)[O]%32%31)[O]=C7C=CC(=[O]2)[O]5[Co]1([NH](C)C)([O]=C(C=CC(=[O]%18)[O]%26[Co]%15([OH]3%27)([OH]%21%33)([O]%20%25)[O]%16%19)[O]8%28)([O]=C(C=CC(=[O]%17)[O]%10%11)[O]96)[O]%127.[B](F)(F)(F)[F-].O.O.O.O.O.O.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[OH-].O.O.O.O
Title of publication	Nanospheric [M20(OH)12(maleate)12(Me2NH)12]4+ Clusters (M = Co, Ni) with Oh Symmetry
Authors of publication	Liu-Cheng Gui; Xiu-Jian Wang; Qing-Ling Ni; Miao Wang; Fu-Pei Liang; Hua-Hong Zou
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	852 - 854
a	19.2247 ± 0.0007 Å
b	19.2247 ± 0.0007 Å
c	19.2247 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	7105.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.0871
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.2271
Weighted residual factors for all reflections included in the refinement	0.2493
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
302063 (current)	2025-09-09	Mark entry 4117309 as having experimental issues The H atoms of the bridging OH groups are placed in mutually exclusive positions, potentially indicating an unresolved disorder. Similarly, the maleate and amine groups appear too close to each other in chemically impossible positions. For a full discussion, see https://projects.ibt.lt/repositories/issues/1410.	4117309.cif
178944	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117309.cif
74379	2013-02-26	cif/ Adding structures of 4117309 via cif-deposit CGI script.	4117309.cif