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Information card for entry 4310017
Preview
| Coordinates | 4310017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C50 H88 Cl4 Cr0.67 N10 Ni2 O12 |
|---|---|
| Calculated formula | C75 H132 Cl6 Cr N15 Ni3 O18 |
| SMILES | Cl[Ni]12([N]3(C(C)C)CC[N]2(CC[N]1(CC3)C(C)C)C(C)C)[N]#C[Cr]12(C#[N][Ni]34(Cl)[N]5(C(C)C)CC[N]3(C(C)C)CC[N]4(C(C)C)CC5)([N]3(CC[N]2(Cc2ccccc2)CC[N]1(Cc1ccccc1)CC3)Cc1ccccc1)C#[N][Ni]12(Cl)[N]3(C(C)C)CC[N]2(CC[N]1(CC3)C(C)C)C(C)C.[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | A Tetranuclear CrIIINiII3 Cyano-Bridged Complex Based on M(tacn) Derivative Building Blocks |
| Authors of publication | Jean-Noël Rebilly; Laure Catala; Eric Rivière; Régis Guillot; Wolfgang Wernsdorfer; Talal Mallah |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8194 - 8196 |
| a | 17.2543 ± 0.0003 Å |
| b | 17.8334 ± 0.0004 Å |
| c | 19.3734 ± 0.0004 Å |
| α | 68.436 ± 0.001° |
| β | 66.744 ± 0.001° |
| γ | 82.978 ± 0.001° |
| Cell volume | 5091.73 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1545 |
| Weighted residual factors for all reflections included in the refinement | 0.1847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179139 (current) | 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 4/31/00. |
4310017.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310017.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310017.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310017.cif |
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Users of the data should acknowledge the original authors of the
structural data.