Crystallography Open Database

Information card for entry 7040026

Preview

Coordinates	7040026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H73 F9 Ir3 N7 O18 S3
Calculated formula	C56 H65 F6 Ir3 N7 O10 S2
SMILES	[Ir]12345(n6c([n]7[Ir]89%10%11([N]#CC)(OC(=O)c7c6C(O1)=O)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)c1ccc(cc1)c1cc[n]([Ir]6789([N]#CC)([N]#CC)[c]%10([c]6([c]7([c]8([c]9%10C)C)C)C)C)cc1)([N]#CC)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
Title of publication	A nonanuclear triangular macrocycle and a linear heptanuclear heterometallic complex based on a 2-substituted imidazole-4,5-dicarboxylate ligand.
Authors of publication	Lin, Yue-Jian; Shan, Wei-Long; Jin, Guo-Xin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12680 - 12684
a	19.363 ± 0.002 Å
b	18.814 ± 0.002 Å
c	21.881 ± 0.002 Å
α	90°
β	111.502 ± 0.004°
γ	90°
Cell volume	7416.4 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1302
Residual factor for significantly intense reflections	0.1245
Weighted residual factors for significantly intense reflections	0.3272
Weighted residual factors for all reflections included in the refinement	0.3323
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186432 (current)	2016-09-10	cif/ Updating files of 7040026, 7040027, 7040028 Original log message: Adding full bibliography for 7040026--7040028.cif.	7040026.cif
184634	2016-07-23	cif/ Adding structures of 7040026, 7040027, 7040028 via cif-deposit CGI script.	7040026.cif