Crystallography Open Database

Information card for entry 7216217

Preview

Coordinates	7216217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H90 Fe6 N6 O27
Calculated formula	C36 H72 Fe6 N6 O27
SMILES	C1C[N]23CCO[Fe]4562[O]2CC[N]78CC[O]9[Fe]%10%11%12%13[N](CC[O]%11[Fe]%11%14%15%16[N](CC[O]%14[Fe]%14%17%18%19[N](CC[O]%17[Fe]%17%20%21([N](CC[O]4%20)(CCO%17)CC[O]%18%21)[O]6CC3)(CCO%14)CC[O]%16%19)(CCO%11)CC[O]%12%15)(CCO%10)CC[O]%13[Fe]289(OCC7)[O]15.O.O.O.O.O.O.O.O.O
Title of publication	Step-by-step synthesis of one Fe6 wheel and two Fe10 clusters derived from a multidentate triethanolamine ligand
Authors of publication	Liu, Sui-Jun; Han, Song-De; Jia, Ji-Min; Xue, Li; Cui, Yu; Zhang, Shu-Ming; Chang, Ze
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	5212
a	13.6451 ± 0.0019 Å
b	13.6451 ± 0.0019 Å
c	17.203 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2773.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
180493 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62.	7216217.cif
114946	2014-05-31	cif/ Adding structures of 7216217, 7216218, 7216219 via cif-deposit CGI script.	7216217.cif