Crystallography Open Database

Information card for entry 4503615

Preview

Coordinates	4503615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H44 N6 O26 Pd
Calculated formula	C56 H44 N6 O26 Pd
SMILES	c12cccc[n]1[Pd]1([n]3ccccc3N2)[n]2ccccc2Nc2cccc[n]12.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(c1cc(cc(c1)C(=O)O)C(=O)[O-])O.O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O
Title of publication	Subtle Ligand Effects on the Formation and Behavior of Inorganic Guest−Organic Host Supramolecular System
Authors of publication	Kwon, Soon Sik; Cha, Moon Soon; Lee, Ji Eun; Lee, Shim Sung; Jung, Ok-Sang
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	7
Pages of publication	2073
a	7.6227 ± 0.0005 Å
b	12.3715 ± 0.0007 Å
c	15.6036 ± 0.0009 Å
α	107.911 ± 0.001°
β	103.217 ± 0.001°
γ	95.312 ± 0.001°
Cell volume	1341.84 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.027
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0683
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
179571 (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 4/50/36.	4503615.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503615.cif
41663	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503615, 4503616, 4503617 via cif-deposit CGI script.	4503615.cif