Information card for entry 2300168

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: 10.2327 ± 0.0004 Å
• b: 19.1464 ± 0.0007 Å
• c: 15.0753 ± 0.0006 Å
• α: 90°
• β: 91.402 ± 0.004°
• γ: 90°
• Cell volume: 2952.7 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0662
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No