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Information card for entry 2018554
Preview
| Coordinates | 2018554.cif |
|---|---|
| Structure factors | 2018554.hkl |
| Original IUCr paper | HTML |
| Chemical name | aqua(hexamethylenetetramine-κ<i>N</i>)(iminodiacetato- κ^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II) |
|---|---|
| Formula | C10 H19 Cu N5 O5 |
| Calculated formula | C10 H19 Cu N5 O5 |
| SMILES | [Cu]12([NH](CC(=O)O1)CC(=O)O2)([N]12CN3CN(C1)CN(C2)C3)[OH2] |
| Title of publication | A new potential NLO compound with a supramolecular layered structure: aqua(hexamethylenetetramine-κ<i>N</i>)(iminodiacetato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')copper(II) |
| Authors of publication | He, Jiao-Jiao; Chai, Wen-Xiang; Song, Li; Niu, Feng; Fang, Xiao-Bin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m206 - m208 |
| a | 9.8 ± 0.002 Å |
| b | 19.039 ± 0.004 Å |
| c | 6.8975 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1287 ± 0.5 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0304 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0595 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180854 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/85. |
2018554.cif 2018554.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018554.cif 2018554.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018554.cif 2018554.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. | 2018554.cif 2018554.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018554.cif 2018554.hkl |
| 65693 | 2012-09-06 | cif/ Adding structures of 2018554 via cif-deposit CGI script. |
2018554.cif |
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Users of the data should acknowledge the original authors of the
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