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Information card for entry 1504407
Preview
Coordinates | 1504407.cif |
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Original paper (by DOI) | HTML |
Formula | C6 H16 Cu2 N4 O6 |
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Calculated formula | C6 H16 Cu2 N4 O6 |
SMILES | C1CC[NH2][Cu]23([O]1[Cu]14([NH2]CCC[O]21)ON=[O]4)ON=[O]3 |
Title of publication | A combined experimental and theoretical charge density study of the chemical bonding and magnetism in 3-amino-propanolato Cu(II) complexes containing weakly coordinated anions. |
Authors of publication | Farrugia, Louis J.; Middlemiss, Derek S.; Sillanpää, Reijo; Seppälä, Petri |
Journal of publication | The journal of physical chemistry. A |
Year of publication | 2008 |
Journal volume | 112 |
Journal issue | 38 |
Pages of publication | 9050 - 9067 |
a | 8.3395 ± 0.0003 Å |
b | 8.5023 ± 0.0003 Å |
c | 17.1507 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1216.07 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.038 |
Residual factor for significantly intense reflections | 0.021 |
Weighted residual factors for all reflections included in the refinement | 0.029 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.618 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504407.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504407.cif |
42020 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504407, 1504408, 1504409, 1504410 via cif-deposit CGI script. |
1504407.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.