Crystallography Open Database

Information card for entry 4503185

Preview

Coordinates	4503185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 Ca3 N2 O14
Calculated formula	C34 H34 Ca3 N2 O14
Title of publication	Novel Metal−Organic Frameworks Derived from Group II Metal Cations and Aryldicarboxylate Anionic Ligands
Authors of publication	Williams, Colleen A.; Blake, Alexander J.; Wilson, Claire; Hubberstey, Peter; Schröder, Martin
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	3
Pages of publication	911
a	17.85 ± 0.004 Å
b	10.684 ± 0.002 Å
c	19.96 ± 0.004 Å
α	90°
β	95.16 ± 0.003°
γ	90°
Cell volume	3791.1 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.1981
Weighted residual factors for all reflections included in the refinement	0.2026
Goodness-of-fit parameter for all reflections included in the refinement	1.18
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179562 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31.	4503185.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503185.cif
41400	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503182, 4503183, 4503184, 4503185, 4503186, 4503187, 4503188, 4503189, 4503190, 4503191, 4503192, 4503193, 4503194, 4503195 via cif-deposit CGI script.	4503185.cif