Crystallography Open Database

Information card for entry 7009410

Preview

Coordinates	7009410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H58 Cl3 Cu2 N9 O21
Calculated formula	C33 H48 Cl3 Cu2 N9 O21
Title of publication	Copper(II) complexes of the isomeric tetraazamacrocyclic ligands 1,11- and 1,8-bis(2-pyridylmethyl)-1,4,8,11-tetraazacyclotetradecane and of the 1,4,8,11-tetraazacyclotetradecane-5,12-dione analogue at neutral and basic pH
Authors of publication	Goeta, Andrés E.; Howard, Judith A. K.; Maffeo, Davide; Puschmann, Horst; Williams, J. A. Gareth; Yufit, Dimitrii S.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	12
Pages of publication	1873
a	13.7841 ± 0.0004 Å
b	21.5077 ± 0.0006 Å
c	15.9374 ± 0.0004 Å
α	90°
β	97.544 ± 0.001°
γ	90°
Cell volume	4684 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0878
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179798 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/94.	7009410.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009410.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009410.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009410.cif