Crystallography Open Database

Information card for entry 4308425

Preview

Coordinates	4308425.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H91 Cl4 Co4 N8 O30
Calculated formula	C68 H91 Cl4 Co4 N8 O30
SMILES	[Co]123456[Co]789([OH][Co]%10%11%12%13%14[Co]%15%16%17([OH]1)([O]%10c1c%10cc(cc1C=[N]%14[C@H]1[C@H]([N]%13=Cc%13c([O]%11%15)c(C=[N]%17[C@H]%11[C@H]([N]%16=C%10)CCCC%11)cc(c%13)C)CCCC1)C)O[C@H](O%12)C)([O]2c1c2cc(cc1C=[N]5[C@H]1[C@H]([N]6=Cc5c([O]37)c(cc(c5)C)C=[N]8[C@H]3[C@H]([N]9=C2)CCCC3)CCCC1)C)O[C@H](O4)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC.OC.OC.OC
Title of publication	Novel Chiral "Calixsalen" Macrocycle and Chiral Robson-type Macrocyclic Complexes
Authors of publication	Gao, Jian; Reibenspies, Joseph H.; Zingaro, Ralph A.; Woolley, F. Ross; Martell, Arthur E.; Clearfield, Abraham
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	2
Pages of publication	232 - 241
a	16.97 ± 0.005 Å
b	19.821 ± 0.005 Å
c	23.093 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	7768 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.3157
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.235
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
210267 (current)	2018-09-01	cif/4/30/ Updating bibliography in entries 4301029-4301036, 4308421-4308428. Marking entries 4301029-4301036 as duplicates of entries 4308421-4308428.	4308425.cif
179122	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/84.	4308425.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308425.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308425.cif
32063	2012-01-26	cif/4 Correction of volume and publication year for files coming from a couple of issues of Inorg. Chem. The mistake was made when fetching bibliography for these entries and detected just now. I have checked that all other Inorg. Chem. files are correct.	4308425.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.	4308425.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308425.cif