Crystallography Open Database

Information card for entry 4313266

Preview

Coordinates	4313266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 Co N10 O18
Calculated formula	C38 H48 Co N10 O18
SMILES	[Co]1234([n]5c(ccc6ccc7ccc([n]2c7c56)C(=O)O1)C(=O)[O-])[n]1c(ccc2ccc5ccc([n]3c5c12)C(=O)O4)C(=O)[O-].[nH+]1c(N)cccc1N.O.O.O.[nH+]1c(N)cccc1N.O.O.O.O.O.O.O
Title of publication	First Anionic 1,10-Phenanthroline-2,9-dicarboxylate Containing Metal Complex Obtained from a Novel 1:1 Proton-Transfer Compound: Synthesis, Characterization, Crystal Structure, and Solution Studies
Authors of publication	A. Moghimi; R. Alizadeh; A. Shokrollahi; H. Aghabozorg; M. Shamsipur; A. Shockravi
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1616 - 1624
a	11.877 ± 0.003 Å
b	31.473 ± 0.009 Å
c	12.915 ± 0.004 Å
α	90°
β	116.223 ± 0.005°
γ	90°
Cell volume	4331 ± 2 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
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	0.074
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1295
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
179188 (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 4/31/32.	4313266.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313266.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313266.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' ) &	4313266.cif
6335	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313266 via cif-deposit CGI script.	4313266.cif