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Information card for entry 2226698
Preview
| Coordinates | 2226698.cif |
|---|---|
| Structure factors | 2226698.hkl |
| Original IUCr paper | HTML |
| Common name | Diaqua(1,4,8,11-tetraazacyclotetradecane)nickel(II) fumarate tetrahydrate |
|---|---|
| Chemical name | Diaqua(1,4,8,11-tetraazacyclotetradecane)nickel(II) fumarate tetrahydrate |
| Formula | C14 H38 N4 Ni O10 |
| Calculated formula | C14 H38 N4 Ni O10 |
| SMILES | O=C([O-])/C=C/C(=O)[O-].[Ni]123([NH]4CCC[NH]2CC[NH]1CCC[NH]3CC4)([OH2])[OH2].O.O.O.O |
| Title of publication | Diaqua(1,4,8,11-tetraazacyclotetradecane)nickel(II) fumarate tetrahydrate |
| Authors of publication | Lim, Shao Liang; Ng, Chew Hee; Teoh, Siang Guan; Loh, Wan-Sin; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | m737 - m738 |
| a | 6.9913 ± 0.0005 Å |
| b | 8.8313 ± 0.0007 Å |
| c | 9.3147 ± 0.0008 Å |
| α | 73.165 ± 0.002° |
| β | 79.207 ± 0.002° |
| γ | 85.227 ± 0.002° |
| Cell volume | 540.47 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0437 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.301 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181187 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/66. |
2226698.cif 2226698.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226698.cif 2226698.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226698.cif 2226698.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. | 2226698.cif 2226698.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226698.cif 2226698.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2226698.cif 2226698.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2226698.cif |
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Users of the data should acknowledge the original authors of the
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