Crystallography Open Database

Information card for entry 4315362

Preview

Coordinates	4315362.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 Cl2 Li N10 O8
Calculated formula	C30 H42 Cl2 Li N10 O8
SMILES	C1[NH]2CCC[N]3(CC[NH]4CCC[N]5(C1)Cc1cn(Cc6ccccc6)n[n]16)Cc1cn(Cc2ccccc2)n[n]1[Li]23456.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Cyclam-Based "Clickates": Homogeneous and Heterogeneous Fluorescent Sensors for Zn(II)
Authors of publication	Emiliano Tamanini; Kevin Flavin; Majid Motevalli; Silvia Piperno; Levi A. Gheber; Matthew H. Todd; Michael Watkinson
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3789 - 3800
a	10.2985 ± 0.0002 Å
b	16.8145 ± 0.0003 Å
c	10.9707 ± 0.0002 Å
α	90°
β	114.702 ± 0.001°
γ	90°
Cell volume	1725.89 ± 0.06 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	0.0595
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
179233 (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 4/31/53.	4315362.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315362.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315362.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' ) &	4315362.cif
8517	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315362 via cif-deposit CGI script.	4315362.cif