Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235507
Preview
| Coordinates | 2235507.cif |
|---|---|
| Structure factors | 2235507.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')bis(methanol-κ<i>O</i>)copper(II) benzene-1,4-dicarboxylate methanol disolvate |
|---|---|
| Formula | C16 H36 Cu N4 O8 |
| Calculated formula | C16 H36 Cu N4 O8 |
| SMILES | C1[NH2][Cu]2([NH2]CC[NH2]2)([NH2]C1)([OH]C)[OH]C.C(=O)(c1ccc(C(=O)[O-])cc1)[O-].CO.CO |
| Title of publication | Bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')bis(methanol-κ<i>O</i>)copper(II) benzene-1,4-dicarboxylate methanol disolvate |
| Authors of publication | Abbaszadeh, Abolfazl; Safari, Nasser; Amani, Vahid; Notash, Behrouz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m1012 |
| a | 7.3075 ± 0.0015 Å |
| b | 12.416 ± 0.003 Å |
| c | 12.551 ± 0.003 Å |
| α | 90° |
| β | 92.43 ± 0.03° |
| γ | 90° |
| Cell volume | 1137.7 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.0786 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181277 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/55. |
2235507.cif 2235507.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235507.cif 2235507.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235507.cif 2235507.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235507.cif 2235507.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235507.cif 2235507.hkl |
| 63976 | 2012-08-10 | cif/ Adding structures of 2235507 via cif-deposit CGI script. |
2235507.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.