Crystallography Open Database

Information card for entry 4122870

Preview

Coordinates	4122870.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C110 H128 F30 K2 N16 O38 Rh6 S10 Zn
Calculated formula	C110 H122 F30 K2 N16 O38 Rh6 S10 Zn
SMILES	C12=[O]([K]3456([N]#CC)OS(=O)(=O)C(F)(F)F)[Rh]789%10([N]#CC)([c]%11([c]7(C)[c]8([c]9([c]%10%11C)C)C)C)n7c(c8cc[n](cc8)[Rh]89%10%11([N]#CC)([N]#CC)[c]%12([c]8([c]9([c]%10([c]%11%12C)C)C)C)C)[n]8c(c27)C(=[O]([K]279%10([N]#CC)OS(=O)(=O)C(F)(F)F)[Rh]%11%12%13%148([N]#CC)[c]8([c]%11([c]%12([c]%13([c]8%14C)C)C)C)C)[O]2[Zn]2([O]13)([O]4C1=[O]5[Rh]3458(n%11c(c%12cc[n](cc%12)[Rh]%12%13%14%15([N]#CC)([N]#CC)[c]%16([c]%12([c]%13([c]%14([c]%15%16C)C)C)C)C)[n]%12c(c1%11)C(=[O]7[Rh]17%11%13%12([N]#CC)[c]%12([c]1([c]7([c]%11([c]%13%12C)C)C)C)C)[O]29)([N]#CC)[c]1([c]3([c]4([c]5([c]81C)C)C)C)C)(OS(=[O]6)(=O)C(F)(F)F)OS(=O)(=[O]%10)C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.S(=O)(=O)(C(F)(F)F)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].S(=O)(=O)(C(F)(F)F)[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	11.8675 ± 0.0012 Å
b	17.6975 ± 0.0017 Å
c	20.619 ± 0.002 Å
α	113.598 ± 0.001°
β	91.896 ± 0.001°
γ	98.774 ± 0.002°
Cell volume	3900.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0902
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.214
Weighted residual factors for all reflections included in the refinement	0.2468
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	4122870.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.	4122870.cif
126032	2014-10-30	cif/ Adding structures of 4122867, 4122868, 4122869, 4122870, 4122871, 4122872 via cif-deposit CGI script.	4122870.cif