Crystallography Open Database

Information card for entry 4318409

Preview

Coordinates	4318409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H44 Cl2 N4 O13 Pb
Calculated formula	C35 H44 Cl2 N4 O13 Pb
SMILES	[Pb]12345[O]=c6c7cc(cc6=CNc6c(CN8CCOCC[O]3CC[N]5(Cc3c([N]4=C7)cccc3)CC[O]1CC[O]2CC8)cccc6)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Lead(II) Complexes with Macrocyclic Receptors Derived from 4,13-Diaza-18-crown-6
Authors of publication	David Esteban; Fernando Avecilla; Carlos Platas-Iglesias; Jose Mahía; Andrés de Blas; Teresa Rodríguez-Blas
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	4337 - 4347
a	13.4691 ± 0.0002 Å
b	17.7452 ± 0.0002 Å
c	15.832 ± 0.0002 Å
α	90°
β	92.509 ± 0.001°
γ	90°
Cell volume	3780.41 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0427
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
179264 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/84.	4318409.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318409.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318409.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318409.cif
15122	2011-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4318409 via cif-deposit CGI script.	4318409.cif