Crystallography Open Database

Information card for entry 2206698

2206697 << 2206698 >> 2206699

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2206698.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	catena-Poly[[[diaquacalcium(II)]-μ-oxydiacetato-[tetraaquamanganese(II)]- μ-oxydiacetato] dihydrate]
Formula	C8 H24 Ca Mn O18
Calculated formula	C8 H24 Ca Mn O18
SMILES	C(=O)(COCC(=O)O[Mn]([OH2])([OH2])(OC(=O)COCC(=O)[O-])([OH2])[OH2])[O-].[Ca+2].O.O.O.O
Title of publication	<i>catena</i>-Poly[[[diaquacalcium(II)]-μ-oxydiacetato-[tetraaquamanganese(II)]-μ-oxydiacetato] dihydrate]
Authors of publication	Qian Yang; Dong-Dong Lin; Duan-Jun Xu
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	9
Pages of publication	m1826 - m1828
a	9.9572 ± 0.0018 Å
b	12.819 ± 0.002 Å
c	15.061 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1922.4 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.154
Goodness-of-fit parameter for all reflections included in the refinement	0.869
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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