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Information card for entry 4311445
Preview
| Coordinates | 4311445.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H71 Cl5 N16 O21 Zn2 |
|---|---|
| Calculated formula | C50 H63 Cl5 N16 O21 Zn2 |
| SMILES | [Zn]1234([OH][Zn]5678[n]9c%10cccc9c9cccc([n]59)c5cccc([n]65)CNCC[NH2+]CCNCC[NH]7CC[NH]8C%10)[n]5c6cccc5c5cccc([n]15)c1cccc([n]21)CNCC[NH2+]CCNCC[NH]3CC[NH]4C6.[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 |
| Title of publication | New Terpyridine-Containing Macrocycle for the Assembly of Dimeric Zn(II) and Cu(II) Complexes Coupled by Bridging Hydroxide Anions and π-Stacking Interactions |
| Authors of publication | Carla Bazzicalupi; Andrea Bencini; Emanuela Berni; Antonio Bianchi; Andrea Danesi; Claudia Giorgi; Barbara Valtancoli; Carlos Lodeiro; João Carlos Lima; Fernando Pina; M. Alexandra Bernardo |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 5134 - 5146 |
| a | 12.647 ± 0.002 Å |
| b | 12.957 ± 0.002 Å |
| c | 20.815 ± 0.007 Å |
| α | 102.97 ± 0.005° |
| β | 92.79 ± 0.02° |
| γ | 105.61 ± 0.01° |
| Cell volume | 3179.6 ± 1.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.1397 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.1535 |
| Weighted residual factors for all reflections included in the refinement | 0.184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192782 (current) | 2017-03-02 | cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5004). The correction was mainly focused on removing misspelt versions of the '_publ_contact_author' loop data items. |
4311445.cif |
| 179153 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/14. |
4311445.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311445.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311445.cif |
| 2944 | 2010-11-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4311445 via cif-deposit CGI script. |
4311445.cif |
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