Information card for entry 7018484

Structure parameters

• Common name: Calcium(II)-imidazolo-imidazolate network
• Chemical name: Bis-imidazolo-di-imidazolato-Calcium(II)
• Formula: C12 H14 Ca N8
• Calculated formula: C12 H14 Ca N8
• SMILES: c1[n](cc[nH]1)[Ca][n]1c[nH]cc1.c1[n-]ccn1.c1ncc[n-]1
• Title of publication: Alkaline earth imidazolate coordination polymers by solvent free melt synthesis as potential host lattices for rare earth photoluminescence: (x)(∞ )[AE(Im)(2)(ImH)(2-3)], Mg, Ca, Sr, Ba, x = 1-2.
• Authors of publication: Zurawski, Alexander; Rybak, J-Christoph; Meyer, Larissa V.; Matthes, Philipp R.; Stepanenko, Vladimir; Dannenbauer, Nicole; Würthner, Frank; Müller-Buschbaum, Klaus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 14
• Pages of publication: 4067 - 4078
• a: 9.0134 ± 0.0018 Å
• b: 8.6684 ± 0.0017 Å
• c: 10.313 ± 0.002 Å
• α: 90°
• β: 114.68 ± 0.03°
• γ: 90°
• Cell volume: 732.2 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• 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: 0.1428
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No