Crystallography Open Database

Information card for entry 2300175

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Coordinates	2300175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H33 Cl2 Fe N7 O8
Calculated formula	C27 H33 Cl2 Fe N7 O8
SMILES	[Fe]12345[N](=Cc6[n]1c(ccc6)C)CCN(CC[N]3=Cc1[n]2c(ccc1)C)CC[N]4=Cc1[n]5c(ccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Variable-temperature X-ray crystal structure determinations of {Fe[tren(6-Mepy)~3~]}(ClO~4~)~2~ and {Zn[tren(6-Mepy)~3~]}(ClO~4~)~2~ compounds: correlation of the structural data with magnetic and Mössbauer spectroscopy data
Authors of publication	Seredyuk, Maksym; Gaspar, Ana B.; Kusz, Joachim; Bednarek, Gabriela; Gütlich, Philipp
Journal of publication	Journal of Applied Crystallography
Year of publication	2007
Journal volume	40
Journal issue	6
Pages of publication	1135 - 1145
a	10.6286 ± 0.0007 Å
b	19.4535 ± 0.0011 Å
c	15.2589 ± 0.001 Å
α	90°
β	91.626 ± 0.006°
γ	90°
Cell volume	3153.7 ± 0.3 Å³
Cell temperature	330 ± 2 K
Ambient diffraction temperature	330 ± 2 K
Number of distinct elements	6
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	0.1073
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1489
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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