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Information card for entry 2241604
Preview
| Coordinates | 2241604.cif |
|---|---|
| Structure factors | 2241604.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tris[bis(triphenylphosphoranylidene)ammonium] tris(μ~2~-4-chloropyrazolato-κ^2^<i>N</i>:<i>N</i>')-μ~3~-oxido-tris[(nitrato-κ^2^<i>O</i>,<i>O</i>')cuprate(II)] nitrate monohydrate |
|---|---|
| Formula | C117 H98 Cl3 Cu3 N13 O14 P6 |
| Calculated formula | C117 H98 Cl3 Cu3 N13 O14 P6 |
| SMILES | c1c(Cl)c[n]2n1[Cu]13(n4cc(c[n]4[Cu]45([O]1[Cu]12(n2cc(c[n]42)Cl)ON(=[O]1)=O)ON(=[O]5)=O)Cl)ON(=[O]3)=O.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N(=O)(=O)[O-].O.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | A [Cu~3~(μ~3~-O)]‒pyrazolate metallacycle with terminal nitrate ligands exhibiting point group symmetry 3 |
| Authors of publication | Mathivathanan, Logesh; Cruz, Raquel; Raptis, Raphael G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 492 - 494 |
| a | 23.038 ± 0.002 Å |
| b | 23.038 ± 0.002 Å |
| c | 18.4214 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 8467.3 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0882 |
| 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 |
|---|---|---|---|
| 194389 (current) | 2017-03-21 | cif/ (antanas@echidna.ibt.lt) Marking attached hydrogen atoms in entries 2205087, 2201825, 2201855, 2206148, 2202557, 2203378, 2203517, 2207290, 2203877, 2207687, 2200387, 2200723, 2200867, 2208936, 2218189, 2218199, 2215973, 2215978, 2216941, 2229317, 2223399, 2233158, 2233719, 2233993, 2238223, 2238544, 2241604, 2241873. |
2241604.cif 2241604.hkl |
| 181917 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241604.cif 2241604.hkl |
| 178196 | 2016-03-15 | cif/ hkl/ Adding structures of 2241604 via cif-deposit CGI script. |
2241604.cif 2241604.hkl |
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