Crystallography Open Database

Information card for entry 2214280

Preview

Coordinates	2214280.cif
Structure factors	2214280.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[(μ~4~-carbonyldibenzene-3,3',4,4'-tetracarboxylato)tetrakis(1,10- phenanthroline)dicadmium(II)] dihydrate]
Formula	C65 H42 Cd2 N8 O11
Calculated formula	C65 H42 Cd2 N8 O11
SMILES	[Cd]12([n]4cccc5c4c4c(cc5)ccc[n]14)([n]1cccc4c1c1c(cc4)ccc[n]21)OC(=O)c1ccc(cc1C(=O)O[Cd]12([n]4cccc5c4c4c(cc5)ccc[n]14)[n]1cccc4c1c1c(cc4)ccc[n]21)C(=O)c1ccc2C(=O)O[Cd]34([n]5cccc6c5c5c(cc6)ccc[n]35)([n]3cccc5c3c3c(cc5)ccc[n]43)OC(=O)c3c(C(=O)O[Cd]45(OC(=O)c2c1)([n]1cccc2c1c1c(cc2)ccc[n]41)[n]1cccc2c1c1c(cc2)ccc[n]51)ccc(c3)C(=O)c1cc(C(=O)[O-])c(C(=O)[O-])cc1.O.O.O.O
Title of publication	Poly[[(μ~4~-carbonyldibenzene-3,3',4,4'-tetracarboxylato)tetrakis(1,10-phenanthroline)dicadmium(II)] dihydrate]
Authors of publication	Gao, Yu-Xiang; Wang, Li-Bin; Niu, Yan-Ling
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	m1844 - m1844
a	24.5326 ± 0.001 Å
b	9.9826 ± 0.0015 Å
c	23.761 ± 0.003 Å
α	90°
β	110.797 ± 0.002°
γ	90°
Cell volume	5439.9 ± 1.1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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