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Information card for entry 4308357
Preview
Coordinates | 4308357.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H32 Cl3 Co N4 O10 |
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Calculated formula | C19 H26 Cl3 Co N4 O9 |
SMILES | Cl(=O)(=O)(=O)[O-].[Co]1234(Cl)[OH]C5CC[N]1(Cc1[n]2cccc1)CC[N]3(CC5)Cc1[n]4cccc1.Cl(=O)(=O)(=O)[O-] |
Title of publication | Facile C‒H Bond Activation: Synthesis of the N4C Donor Set Pentadentate Ligand 1,4-Bis(2-pyridylmethyl)-1,4-diazacyclononane (dmpdacn) and a Structural Study of Its Alkyl‒Cobalt(III) Complex [Co(dmpdacn-C)(OH2)](ClO4)2·H2O and Its Hydroxylated Derivative [Co(dmpdacnOH-O)Cl](ClO4)2·C3H6O |
Authors of publication | Zhou, Xiangting; Day, Anthony I.; Edwards, Alison J.; Willis, Anthony C.; Jackson, W. Gregory |
Journal of publication | Inorganic Chemistry |
Year of publication | 2005 |
Journal volume | 44 |
Journal issue | 2 |
Pages of publication | 452 - 460 |
a | 12.7833 ± 0.0001 Å |
b | 11.6372 ± 0.0001 Å |
c | 18.5013 ± 0.0002 Å |
α | 90° |
β | 102.831 ± 0.0004° |
γ | 90° |
Cell volume | 2683.56 ± 0.04 Å3 |
Cell temperature | 200 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/a 1 |
Hall space group symbol | -P 2yab |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for all reflections included in the refinement | 0.0475 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0678 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4308357.cif |
210146 | 2018-08-26 | cif/4/30/ Updating bibliography in entries 4300759-4300760, 4308356-4308357. Marking entries 4300759-4300760 as duplicates of entries 4308356-4308357. |
4308357.cif |
176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4308357.cif |
120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4308357.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4308357.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. |
4308357.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. |
4308357.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). |
4308357.cif |
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