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Information card for entry 2020331
Preview
| Coordinates | 2020331.cif |
|---|---|
| Structure factors | 2020331.hkl |
| Original IUCr paper | HTML |
| Chemical name | Aquatribromido[μ-<i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-\ ylmethyl)ethylenediamine-<i>N</i>'-acetato]dicopper(II)‒tribromido[μ-\ <i>N</i>,<i>N</i>,<i>N</i>'-tris(pyridin-2-ylmethyl)ethylenediamine-\ <i>N</i>'-acetato]dicopper(II)‒water (1/1/6.5) |
|---|---|
| Formula | C44 H63 Br6 Cu4 N10 O11.5 |
| Calculated formula | C44 H63 Br6 Cu4 N10 O11.5 |
| Title of publication | A coordinatively flexible hexadentate ligand gives structurally isomeric complexes <i>M</i>~2~(<i>L</i>)<i>X</i>~3~ (<i>M</i> = Cu, Zn; <i>X</i> = Br, Cl) |
| Authors of publication | Wegeberg, Christina; McKee, Vickie; McKenzie, Christine J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 68 - 74 |
| a | 11.2516 ± 0.0009 Å |
| b | 15.0606 ± 0.001 Å |
| c | 18.3213 ± 0.0014 Å |
| α | 112.087 ± 0.003° |
| β | 94.38 ± 0.003° |
| γ | 90.486 ± 0.003° |
| Cell volume | 2866.1 ± 0.4 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1097 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199607 (current) | 2017-08-07 | cif/2/ (antanas@kurmis) Marking attached hydrogen atoms in entries 2000262, 2000356, 2000357, 2000422, 2000780, 2001195, 2001296, 2003279, 2003960, 2004397, 2004457, 2004783, 2005019, 2005056, 2005368, 2005523, 2005899, 2006204, 2006548, 2007160, 2007319, 2007581, 2008361, 2008783, 2008795, 2008879, 2009155, 2009735, 2009825, 2010692, 2012493, 2012591, 2014003, 2014794, 2015478, 2016436, 2018087, 2020331, 2101730, 2102513, 2103420, 2104617, 2106950, 2201866, 2202250, 2202537, 2202783, 2205815, 2206800, 2207708, 2207764, 2210299, 2211561, 2212883, 2219285, 2220089, 2220776, 2227765, 2231323, 2232683, 2234124, 2241833, 2310504. |
2020331.cif 2020331.hkl |
| 181873 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020331.cif 2020331.hkl |
| 176623 | 2016-02-17 | cif/ Updating files of 2020329, 2020330, 2020331 Original log message: Adding full bibliography for 2020329--2020331.cif. |
2020331.cif 2020331.hkl |
| 176572 | 2016-02-17 | cif/ Updating files of 2020329, 2020330, 2020331 Original log message: Adding full bibliography for 2020329--2020331.cif. |
2020331.cif 2020331.hkl |
| 171703 | 2015-12-23 | cif/ hkl/ Adding structures of 2020329, 2020330, 2020331 via cif-deposit CGI script. |
2020331.cif 2020331.hkl |
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Users of the data should acknowledge the original authors of the
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