Crystallography Open Database

Information card for entry 2312027

2312026 << 2312027 >> 2312028

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Structure parameters

Chemical name	Poly[[diaqua-[μ~4~-2,2'-[terephthaloylbis(azanediyl)]diacetato]calcium(II)] monohydrate]
Formula	C12 H16 Ca N2 O9
Calculated formula	C12 H16 Ca N2 O9
Title of publication	A two-dimensional calcium (II) coordination polymer constructed from 2,2'-[terephthaloylbis(azanediyl)]diacetate: synthesis, structure and properties.
Authors of publication	Liu, Huang Huang; Liang, Chu Heng; Liu, Yan; Zhang, Hong Tao
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2021
Journal volume	77
Journal issue	Pt 11
Pages of publication	675 - 682
a	6.661 ± 0.003 Å
b	9.833 ± 0.005 Å
c	12.612 ± 0.006 Å
α	74.277 ± 0.006°
β	79.224 ± 0.006°
γ	84.609 ± 0.007°
Cell volume	780.3 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0747
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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