Information card for entry 2022271

Structure parameters

• Common name: HL-I-193-B-1
• Chemical name: Poly[[undecaaquabis(μ-4,5-dioxo-4,5-dihydro-1<i>H</i>-pyrrolo[2,3-<i>f</i>]quinoline-2,7,9-tricarboxylato)tricalcium(II)] dihydrate]
• Formula: C28 H32 Ca3 N4 O29
• Calculated formula: C28 H32 Ca3 N4 O29
• Title of publication: Crystal structure of a calcium(II)‒pyrroloquinoline quinone (PQQ) complex outside a protein environment
• Authors of publication: Lumpe, Henning; Mayer, Peter; Daumann, Lena J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• a: 6.9363 ± 0.0003 Å
• b: 15.9791 ± 0.0007 Å
• c: 16.9786 ± 0.0007 Å
• α: 90.844 ± 0.001°
• β: 93.106 ± 0.001°
• γ: 98.296 ± 0.002°
• Cell volume: 1858.93 ± 0.14 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes