Crystallography Open Database

Information card for entry 2006052

2006051 << 2006052 >> 2006053

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Coordinates	2006052.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	[(μ-Acetato)(μ-oxo)(bis(tris-(2-pyridylmethyl)amine)diiron(III)](triflate) dihydrate
Formula	C41 H43 F9 Fe2 N8 O14 S3
Calculated formula	C40 H39 F6 Fe2 N8 O9 S2
SMILES	[Fe]1234([N](Cc5[n]1cccc5)(Cc1[n]2cccc1)Cc1[n]3cccc1)O[Fe]123([N](Cc5[n]1cccc5)(Cc1[n]2cccc1)Cc1[n]3cccc1)OC(=[O]4)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	μ-Acetato-<i>O</i>:<i>O</i>'-μ-oxo-bis{[tris(2-pyridylmethyl)amine-<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']iron(III)} Tris(trifluoromethanesulfonate) Dihydrate
Authors of publication	Norman, R. E.; Peterson, N. L.; Chang, S.-C.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	4
Pages of publication	452 - 453
a	13.576 ± 0.004 Å
b	17.947 ± 0.003 Å
c	12.262 ± 0.003 Å
α	105.11 ± 0.02°
β	114.19 ± 0.02°
γ	83.55 ± 0.02°
Cell volume	2631 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1098
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for all reflections	0.1653
Weighted residual factors for significantly intense reflections	0.1445
Goodness-of-fit parameter for all reflections	1.048
Goodness-of-fit parameter for significantly intense reflections	1.22
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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