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Information card for entry 4339779
Preview
| Coordinates | 4339779.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C162 H102 Cl6 Mn9 N42 O36 |
|---|---|
| Calculated formula | C162 H102 Cl6 Mn9 N42 O36 |
| SMILES | [Mn]12345[O]6[Mn]789%10[O]%11[Mn]%12%13%14(OC%15=[N]([Mn]%16%17%18%19[O]%20[Mn]%21%22%23%24[O]%25[Mn]%26%27%28([n]%29c%30ccccc%30ccc%29C=[N]%26N=C%25c%25[n]%21c(ccc%25)C%20=N[N]%16=Cc%16[n]%17c%17c(cc%16)cccc%17)[N]([N]5=Cc5[n]4c4ccccc4cc5)=C(O1)c1[n]%27c(ccc1)C1O[Mn]45%16([O]%17[Mn]%20%21%25([O]%26[Mn]%27%29%30(OC(=[N]%19[N]%29=Cc%19[n]%30c%29c(cc%19)cccc%29)c%19[n]%18c%15ccc%19)[N](N=C%26c%15[n]%20c(C%17=N[N]5=Cc5[n]4c4ccccc4cc5)ccc%15)=Cc4[n]%27c5c(cc4)cccc5)OC(=[N]%24[N]%21=Cc4[n]%25c5c(cc4)cccc5)c4[n]%23c(C(O7)=[N]%22[N]%10=Cc5[n]9c7ccccc7cc5)ccc4)[N]([N]%28=1)=Cc1[n]%16c4c(cc1)cccc4)[N]%14=Cc1[n]%13c4ccccc4cc1)[N](N=C%11c1[n]8c(C6=N[N]3=Cc3[n]2c2ccccc2cc3)ccc1)=Cc1[n]%12c2c(cc1)cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Supramolecular self-assembled polynuclear complexes from tritopic, tetratopic, and pentatopic ligands: structural, magnetic and surface studies. |
| Authors of publication | Dey, Subrata K.; Abedin, Tareque S. M.; Dawe, Louise N.; Tandon, Santokh S.; Collins, Julie L.; Thompson, Laurence K.; Postnikov, Andrei V.; Alam, Mohammad S.; Müller, Paul |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 19 |
| Pages of publication | 7767 - 7781 |
| a | 20.908 ± 0.004 Å |
| b | 27.102 ± 0.004 Å |
| c | 32.492 ± 0.005 Å |
| α | 90° |
| β | 98.239 ± 0.004° |
| γ | 90° |
| Cell volume | 18222 ± 5 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1268 |
| Residual factor for significantly intense reflections | 0.0936 |
| Weighted residual factors for significantly intense reflections | 0.234 |
| Weighted residual factors for all reflections included in the refinement | 0.2597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179500 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97. |
4339779.cif |
| 117536 | 2014-06-15 | cif/ Adding structures of 4339779, 4339780, 4339781, 4339782, 4339783, 4339784, 4339785, 4339786 via cif-deposit CGI script. |
4339779.cif |
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Users of the data should acknowledge the original authors of the
structural data.