Crystallography Open Database

Information card for entry 7000346

Preview

Coordinates	7000346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H62 Cl2 N O4 P
Calculated formula	C55 H62 Cl2 N O4 P
Title of publication	A novel hemilabile calix[4],quinoline-based P,N-ligand: coordination chemistry and complex characterisation
Authors of publication	Marson, Angelica; Ernsting, Johanneke E.; Lutz, Martin; Spek, Anthony L.; van Leeuwen, Piet W. N. M.; Kamer, Paul C. J.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	4
Pages of publication	621
a	13.2138 ± 0.0001 Å
b	19.6378 ± 0.0001 Å
c	22.6813 ± 0.0002 Å
α	65.8298 ± 0.0003°
β	77.0409 ± 0.0003°
γ	76.6873 ± 0.0003°
Cell volume	5169.01 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
179681 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03.	7000346.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000346.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000346.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000346.cif