Crystallography Open Database

Information card for entry 4122872

Preview

Coordinates	4122872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C131 H180 F15 N16 O51 Rh9 S5
Calculated formula	C126 H156 N16 O24 Rh9
SMILES	c12c3c[n](ccc3)[Rh]3456([O]=C7c8c9C%10=[O][Rh]%11%12%13%14%15(n9c(c9c[n](ccc9)[Rh]9%16%17%18([O]=C%19c%20c%21C(=[O][Rh]%22%23%24%25%26(OC%27=[O][Rh]%28%29%30%31(n1c%27c1C(=[O][Rh]%27%32%33%34(ON(=O)=O)([n]%35cc(c(n%21%22)[n]%20[Rh]%20%21%22%36([N]#CC)(O%19)[c]%19([c]%20([c]%21([c]%22([c]%36%19C)C)C)C)C)ccc%35)[c]%19([c]%27(C)[c]%32([c]%33([c]%34%19C)C)C)C)O[Rh]%19%20%21%22([n]21)([N]#CC)[c]1([c]%19([c]%20([c]%21([c]%221C)C)C)C)C)(O%10)[c]1([c]%31([c]%30([c]%29(C)[c]%281C)C)C)C)[c]1([c]%26([c]%25([c]%24([c]%231C)C)C)C)C)O%11)(ON(=O)=O)[c]1([c]9([c]%16([c]%17([c]%181C)C)C)C)C)[n]8[Rh]1289([N]#CC)(O7)[c]7([c]1([c]2([c]8([c]97C)C)C)C)C)[c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)(ON(=O)=O)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.N(=O)(=O)[O-]
Title of publication	Octadecanuclear Macrocycles and Nonanuclear Bowl-Shaped Structures Based on Two Analogous Pyridyl-Substituted Imidazole-4,5-dicarboxylate Ligands.
Authors of publication	Zhang, Ying-Ying; Shen, Xu-Yu; Weng, Lin-Hong; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15521 - 15524
a	22.644 ± 0.0015 Å
b	22.644 ± 0.0015 Å
c	20.7045 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	9193.9 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.0675
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122872.cif
127048	2014-11-12	cif/ Updating files of 4122867, 4122868, 4122869, 4122870, 4122871, 4122872 Original log message: Adding full bibliography for 4122867--4122872.cif.	4122872.cif
126032	2014-10-30	cif/ Adding structures of 4122867, 4122868, 4122869, 4122870, 4122871, 4122872 via cif-deposit CGI script.	4122872.cif