Crystallography Open Database

Information card for entry 4505823

Preview

Coordinates	4505823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N2 O12 Zn2
Calculated formula	C14 H15 N2 O11.5 Zn2
Title of publication	An Unforeseen Chemical Rearrangement of Pyridinecarboxylate to Oxalate under Hydrothermal Conditions Afforded the First Oxalato and Isonicotinato Mixed-Ligand Guest-Inclusion Coordination Polymer
Authors of publication	Lu, Jack Y.; Macias, Jose; Lu, Jiageng; Cmaidalka, Jared E.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	6
Pages of publication	485
a	8.3023 ± 0.0004 Å
b	15.5573 ± 0.0008 Å
c	7.3435 ± 0.0004 Å
α	90°
β	94.351 ± 0.001°
γ	90°
Cell volume	945.76 ± 0.08 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0247
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0622
Weighted residual factors for all reflections included in the refinement	0.0645
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
179594 (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 4/50/58.	4505823.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505823.cif
53944	2012-04-20	cif/ Adding structures of 4505823 via cif-deposit CGI script.	4505823.cif