Crystallography Open Database

Information card for entry 4500150

Preview

Coordinates	4500150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 Ca N2 O8
Calculated formula	C14 H18 Ca N2 O8
SMILES	c1(c(O)cc(c(c1)O)C(=O)[O-])C(=O)[O-].C(=O)N(C)C.[Ca+2].C(=O)N(C)C
Title of publication	Supramolecular Assembly of Calcium Metal−Organic Frameworks with Structural Transformations
Authors of publication	Liang, Po-Ching; Liu, Hsin-Kuan; Yeh, Chun-Ting; Lin, Chia-Her; Zima, Vítězslav
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	3
Pages of publication	699
a	17.9698 ± 0.0006 Å
b	10.2569 ± 0.0003 Å
c	9.665 ± 0.0003 Å
α	90°
β	95.204 ± 0.002°
γ	90°
Cell volume	1774.06 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1889
Weighted residual factors for all reflections included in the refinement	0.1946
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
179532 (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 4/50/01.	4500150.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500150.cif
34398	2012-02-25	cif/4/50/ Moving all 45001??.cif files to subdirectory 01/ where they belong.	4500150.cif
34367	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500150 via cif-deposit CGI script.	4500150.cif