Crystallography Open Database

Information card for entry 4332587

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Structure parameters

Formula	C2 H2 Ca O4
Calculated formula	C2 H2 Ca O4
SMILES	[Ca+2].[O-]C=O.[O-]C=O
Title of publication	Synthesis, Structural Characterization, Gas Sorption and Guest-Exchange Studies of the Lightweight, Porous Metal−Organic Framework α-[Mg3(O2CH)6]
Authors of publication	Rood, Jeffrey A.; Noll, Bruce C.; Henderson, Kenneth W.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	14
Pages of publication	5521 - 5528
a	6.8015 ± 0.0002 Å
b	6.8015 ± 0.0002 Å
c	9.2196 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	426.5 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0135
Residual factor for significantly intense reflections	0.0133
Weighted residual factors for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.035
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4332587.cif
179428	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/25.	4332587.cif
98408	2014-01-30	cif/ Adding structures of 4332587 via cif-deposit CGI script.	4332587.cif