Information card for entry 2016802

Structure parameters

• Chemical name: <i>catena</i>-Poly[[(2-phenyl-1<i>H</i>-1,3,7,8- tetraazacyclopenteno[<i>l</i>]phenanthrene- κ^2^<i>N</i>^7^,<i>N</i>^8^)cadmium(II)]-di-μ-chlorido-[(2-phenyl-1<i>H</i>- 1,3,7,8-tetraazacyclopenteno[<i>l</i>]phenanthrene- κ^2^<i>N</i>^7^,<i>N</i>^8^)cadmium(II)]-μ-fumarato- κ^4^O^1^,O^1'^:O^4^,O^4'^]
• Formula: C42 H26 Cd2 Cl2 N8 O4
• Calculated formula: C42 H26 Cd2 Cl2 N8 O4
• SMILES: [Cd]123([Cl][Cd]4([Cl]1)[n]1c5c6[n]4cccc6c4[nH]c(nc4c5ccc1)c1ccccc1)([n]1cccc4c1c1[n]2cccc1c1[nH]c(nc41)c1ccccc1)[O]=C(O3)/C=C/C1=[O][Cd]23(O1)([n]1c4c5[n]2cccc5c2[nH]c(nc2c4ccc1)c1ccccc1)[Cl][Cd]12([Cl]3)([n]3cccc4c3c3[n]1cccc3c1nc([nH]c41)c1ccccc1)[O]=C(O2)/C=C/C(=O)[O-]
• Title of publication: <i>catena</i>-Poly[[(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)cadmium(II)]-di-μ-chlorido-[(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)cadmium(II)]-μ-fumarato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^,<i>O</i>^4'^]: a coordination polymer with a two-dimensional supramolecular architecture
• Authors of publication: Kong, Zhi-Guo; Wang, Jia-Jun; Wang, Xiu-Yan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m333 - m335
• a: 10.069 ± 0.003 Å
• b: 10.48 ± 0.002 Å
• c: 10.749 ± 0.004 Å
• α: 88.59 ± 0.03°
• β: 63.2 ± 0.03°
• γ: 73.59 ± 0.05°
• Cell volume: 964.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes