Crystallography Open Database

Information card for entry 4082234

Preview

Coordinates	4082234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C124 F24 Fe2 N8 O40 Ru8 S8
Calculated formula	C147 F24 Fe2 N8 O39 Ru8 S8
SMILES	[cH]12[cH]3[cH]4[cH]5[c]6(C)[cH]1[Ru]1234567[O]=C8O[Ru]23456([cH]9[cH]3[cH]6[c]5([cH]4[cH]29)C)([O]=C8O1)[n]1ccc(cc1)[C]12=[C]34c5cc[n](cc5)[Ru]5689%10%11([cH]%12[cH]6[c]5([cH]9[cH]%10[c]8%12C)CC)OC5=[O][Ru]689%10%12([cH]%13[c]6([cH]8[cH]%12[cH]9[cH]%10%13)C)([O]=C5O%11)[n]5ccc(cc5)[C]56=[C]89c%10cc[n](cc%10)[Ru]%10%11%12%13%14%15([c]%16([cH]%11[cH]%12[cH]%13[cH]%14[cH]%15%16)C)[O]=C%11[O][Ru]%12%13%14%15%16([c]%17([cH]%12[cH]%13[cH]%14[cH]%15[cH]%16%17)C)(OC%11=[O]%10)[n]%10ccc(cc%10)[C]%102[Fe]2%11%12%1314([c]1([c]2([c]%11([c]%12([c]%131C)C)C)C)C)[C]3=%10c1cc[n](cc1)[Ru]1234%10%11([c]%12([cH]2[cH]4[cH]3[cH]%10[c]%11%12CC)C)[O]=C2O[Ru]34%10%11%12([c]%13([cH]4[cH]%10[c]%11([cH]%12[cH]3%13)C)C)([O]=C2O1)[n]1ccc(cc1)[C]91[Fe]234968([C]5=1c1cc[n]7cc1)[c]1([c]2([c]4([c]9([c]31C)C)C)C)C.FC(F)(S(=O)(=O)[O-])F.S(=O)(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	A Ruthenium‒Iron Bimetallic Supramolecular Cage withD4Symmetry from a Tetrapyridyl Iron(I) Metalloligand
Authors of publication	Ryu, Ji Yeon; Lee, Ji Min; Park, Yu Jin; Nghia, Nguyen Van; Lee, Min Hyung; Lee, Junseong
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	24
Pages of publication	7272
a	25.1459 ± 0.0006 Å
b	25.1199 ± 0.0006 Å
c	30.3639 ± 0.0008 Å
α	90°
β	90.075 ± 0.002°
γ	90°
Cell volume	19179.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.3334
Residual factor for significantly intense reflections	0.2263
Weighted residual factors for significantly intense reflections	0.5499
Weighted residual factors for all reflections included in the refinement	0.6117
Goodness-of-fit parameter for all reflections included in the refinement	2.217
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
178711 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22.	4082234.cif
92252	2014-01-12	cif/ Adding structures of 4082233, 4082234 via cif-deposit CGI script.	4082234.cif