Crystallography Open Database

Information card for entry 7115994

Preview

Coordinates	7115994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H132 Dy6 Mo4 N6 O58
Calculated formula	C68 H94 Dy6 Mo4 N6 O40
SMILES	c12ccccc1C=[N]1C[C@H]3[O]4[Dy]56781(O2)[O]1C[C@H]2[O]9[Dy]%10%11%12%13%14([N](=Cc%15c(O%12)cccc%15)C2)[O]([Mo]19(=O)O6)[Dy]1269([O]=C(C)O%10)([O]%10[Dy]%12%15%16%17([O](C3)[Mo]4([O]5[Dy]345%18([O]7C(C)=[O]3)([O]=C(C)O8)[O]3[Dy]78%19([N](=Cc%20c(cccc%20)O7)C[C@H]7[O]8[Mo]3([O]%11C7)(=O)O%13)([O]3C[C@@H]([O]%16[Mo]%103(=O)O%19)C[N]%12=Cc3c(O%15)cccc3)([O]4C(C)=[O]5)[O]=C(C)O%18)(=O)O%17)([O]1C(C)=[O]6)[O]=C(C)O9)[O]%14C(C)=[O]2.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
Title of publication	Reversible transformation between chiral and achiral Dy6Mo4 clusters through a symmetric operation
Authors of publication	Yong Zheng; Yin-Yin Pan; Yan-Ping Ren; La-Sheng Long; Rong-Bin Huang; Lan-Sun Zheng
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	14728
a	22.0866 ± 0.0014 Å
b	22.0866 ± 0.0014 Å
c	19.183 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	8104.1 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123.15 K
Number of distinct elements	6
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1129
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
180273 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115994.cif
128761	2014-12-15	cif/ Adding structures of 7115992, 7115993, 7115994, 7115995, 7115996 via cif-deposit CGI script.	7115994.cif