Crystallography Open Database

Information card for entry 4120669

4120668 << 4120669 >> 4120670

Preview

Coordinates	4120669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C192 H348 Cu4 F24 Ir8 N16 O114 S8
Calculated formula	C166 H168 Cu4 F18 Ir8 N16 O46 S6
SMILES	C12=[O][Ir]34567([c]8([c]6([c]5([c]4([c]38C)C)C)C)C)[N]3=C2O[Cu]2(O1)(OS(=O)(=O)C(F)(F)F)([O]=C1C(=[N]4c5ccc(cc5)[N]5=C6C8=[O][Ir]9%10%11%125([n]5ccc(cc5)c5cc[n](cc5)[Ir]5%13%14%15%16([N]%17=C%18O[Cu]%19(OC%18=[O]5)([O]=C5C(=[N](c%18ccc([N]%20=C%21O[Cu]%22(OC%21=[O][Ir]%21%23%24%25%20([n]%20ccc(c%26cc[n]7cc%26)cc%20)[c]7([c]%25([c]%24([c]%23([c]%217C)C)C)C)C)([O]=C7C(=[N](c%20ccc%17cc%20)[Ir]%17%20%21%23([n]%24ccc(c%25cc[n](cc%25)[Ir]%25%26%27%28%29([N](=C%30C(=[O]%25)O[Cu](O8)(O6)(O%30)(OS(=O)(=O)C(F)(F)F)[OH2])c6ccc3cc6)[c]3([c]%26([c]%27([c]%28([c]%293C)C)C)C)C)cc%24)([c]3([c]%17([c]%20([c]%21([c]%233C)C)C)C)C)O7)O%22)(OS(=O)(=O)C(F)(F)F)[OH2])cc%18)[Ir]3678([n]%17ccc(c%18cc[n](cc%18)[Ir]%18%20%21%224(O1)[c]1([c]%18([c]%20([c]%21([c]%221C)C)C)C)C)cc%17)([c]1([c]3([c]6([c]7([c]81C)C)C)C)C)O5)O%19)(OS(=O)(C(F)(F)F)=O)[OH2])[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]%12([c]%11([c]%10([c]91C)C)C)C)C)O2)[OH2].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Stepwise Construction of Discrete Heterometallic Coordination Cages Based on Self-Sorting Strategy.
Authors of publication	Li, Hao; Han, Ying-Feng; Lin, Yue-Jian; Guo, Zi-Wei; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	8
Pages of publication	2982
a	34.111 ± 0.006 Å
b	34.111 ± 0.006 Å
c	22.396 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	26059 ± 8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	118
Hermann-Mauguin space group symbol	P -4 n 2
Hall space group symbol	P -4 -2n
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1674
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178983 (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 4/12/06.	4120669.cif
106659	2014-03-15	cif/ Adding structures of 4120668, 4120669, 4120670, 4120671, 4120672 via cif-deposit CGI script.	4120669.cif