Crystallography Open Database

Information card for entry 4312108

Preview

Coordinates	4312108.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C62 H82 Cl4 Co2 K2 O18
Calculated formula	C62 H82 Cl4 Co2 K2 O18
SMILES	c1(O[Co]2([O](c3ccccc3)[Co]([O]2c2ccccc2)(Oc2ccccc2)Oc2ccccc2)Oc2ccccc2)ccccc1.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C(Cl)Cl.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.C(Cl)Cl
Title of publication	Homoleptic Cobalt and Copper Phenolate A2[M(OAr)4] Compounds: The Effect of Phenoxide Fluorination
Authors of publication	Marisa C. Buzzeo; Amber H. Iqbal; Charli M. Long; David Millar; Sonal Patel; Matthew A. Pellow; Sahar A. Saddoughi; Abigail L. Smenton; John F. C. Turner; Jay D. Wadhawan; Richard G. Compton; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7709 - 7725
a	13.487 ± 0.004 Å
b	15.672 ± 0.004 Å
c	16.844 ± 0.004 Å
α	90°
β	105.97 ± 0.006°
γ	90°
Cell volume	3422.9 ± 1.6 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 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	0.1042
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4312108.cif
179160	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 4/31/21.	4312108.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4312108.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312108.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312108.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4312108.cif
3613	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4312108 via cif-deposit CGI script.	4312108.cif