Crystallography Open Database

Information card for entry 7206017

7206016 << 7206017 >> 7206018

Preview

Coordinates	7206017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C127 H222 Cl2 Dy12 N16 O113
Calculated formula	C112 H80 Cl2 Dy12 N16 O56
SMILES	c12ccc3c4c5c(ccc6[n]5[Dy]5789([n]14)([OH]1[Dy]4%10%11%12%13%14[OH]5[Dy]5%15%16%17%18%19([n]%20c(ccc%21c%20c%20c(ccc([n]5%20)C(=O)O%19)cc%21)C5[O]%17[Dy]%17%19%201([OH]1[Dy]%21%22%23%24%25([n]%26c(ccc%27c%26c%26c(ccc([n]%21%26)C(=O)O%25)cc%27)C([O]%20%23)=[O]9)([OH]%19[Dy]9%19%20%21%23([n]%25c(ccc%26c%25c%25c(ccc([n]9%25)C(=O)O%23)cc%26)C9[O]%21[Dy]%21%23%251([OH]1[Dy]%26%27%28%29%30([n]%31c(ccc%32c%31c%31c(ccc([n]%26%31)C(=O)O%30)cc%32)C([O]%25%28)=[O]%24)([OH]%23[Dy]%23%24%25%26%28([n]%30c(ccc%31c%30c%30c(ccc([n]%23%30)C(=O)O%28)cc%31)C%23[O]%26[Dy]%26%28%301([OH]%10[Dy]1%10%31%32([O]=C2[O]74)([n]2c(ccc4c2c2c(ccc([n]12)C(=O)O%32)cc4)C([O]%30%31)=[O]%29)([OH]%28[Dy]124([n]7c(ccc%28c7c7c(ccc([n]17)C(=O)O4)cc%28)C([O]%142)=[O]%18)([OH]%11%26)([OH]%13%10)([O]=%23)[OH2])[OH2])([OH]%21%24)[OH]%27%25)([O]=9)[OH2])[OH2])([OH]%17%19)[OH]%22%20)([O]=5)[OH2])[OH2])([OH]%12%15)[OH]8%16)[OH2])(OC6=O)[OH2])cc3.[Cl-].[Cl-]
Title of publication	Chloride templated formation of {Dy12(OH)16}20+ cluster core incorporating 1,10-phenanthroline-2,9-dicarboxylate
Authors of publication	Miao, Yan-Li; Liu, Jun-Liang; Leng, Ji-Dong; Lin, Zhuo-Jia; Tong, Ming-Liang
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	10
Pages of publication	3345
a	21.7073 ± 0.0005 Å
b	21.7073 ± 0.0005 Å
c	22.5476 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	10624.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	126
Hermann-Mauguin space group symbol	P 4/n n c :2
Hall space group symbol	-P 4a 2bc
Residual factor for all reflections	0.1036
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2502
Weighted residual factors for all reflections included in the refinement	0.2876
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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
180391 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/60.	7206017.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206017.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206017.cif
21313	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7206016, 7206017 via cif-deposit CGI script.	7206017.cif