Crystallography Open Database

Information card for entry 2020778

2020777 << 2020778 >> 2020779

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Structure parameters

Chemical name	Poly[triaquadi-μ~3~-hydroxido-hexakis(μ~4~-2-methylbiphenyl-4,4'-dicarboxylato)calcium(II)hexazinc(II)]
Formula	C90 H68 Ca O29 Zn6
Calculated formula	C90 H68 Ca O29 Zn6
Title of publication	A twofold interpenetrating three-dimensional heterometallic metal‒organic framework with pcu topology based on 2-methylbiphenyl-4,4'-dicarboxylic acid
Authors of publication	Guo, Pei-Ying; Ma, De-Yun; Guo, Hai-Fu
Journal of publication	Acta Crystallographica Section C
Year of publication	2017
Journal volume	73
Journal issue	6
Pages of publication	470 - 475
a	33.1506 ± 0.0012 Å
b	33.1506 ± 0.0012 Å
c	16.6829 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	18333.9 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1093
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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