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# Information card for entry 4331148

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Coordinates | 4331148.cif |
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Original paper (by DOI) | HTML |

Common name | '[Fe^II^{(CN)Fe^III^(saldet)}~6~]Cl~2~.H~2~O |
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Formula | C114 H116 Cl2 Fe7 N24 O13 |

Calculated formula | C114 H114 Fe7 N24 O12 |

SMILES | C1#[N][Fe]2345[N](=Cc6c(cccc6)O3)CC[NH]5CC[N]3=Cc5ccccc5O[Fe]5673[N]#C[Fe]381(C#[N][Fe]19%10([N](=Cc%11c(cccc%11)O9)CC[NH]1CC[N]2=Cc1c(O4)cccc1)[N](CC[NH]6CC[N]5=Cc1c(cccc1)O7)=Cc1ccccc1O%10)C#[N][Fe]1245[N](=Cc6c(cccc6)O4)CC[NH]1CC[N]1=Cc4ccccc4O[Fe]461([N]#C8)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]1=Cc4ccccc4O[Fe]461([N]#C3)[N](=Cc1c(cccc1)O6)CC[NH]4CC[N]2=Cc1ccccc1O5 |

Title of publication | Mixed-Valence Heptanuclear Iron Complexes with Ferromagnetic Interaction |

Authors of publication | Ivan Šalitroš; Roman Boča; Radovan Herchel; Ján Moncol; Ivan Nemec; Mario Ruben; Franz Renz |

Journal of publication | Inorganic Chemistry |

Year of publication | 2012 |

Journal volume | 51 |

Pages of publication | 12755 - 12767 |

a | 23.934 ± 0.003 Å |

b | 23.934 ± 0.003 Å |

c | 23.934 ± 0.003 Å |

α | 90° |

β | 90° |

γ | 90° |

Cell volume | 13710 ± 3 Å^{3} |

Cell temperature | 100 ± 2 K |

Ambient diffraction temperature | 100 ± 2 K |

Number of distinct elements | 6 |

Space group number | 205 |

Hermann-Mauguin space group symbol | P a -3 |

Hall space group symbol | -P 2ac 2ab 3 |

Residual factor for all reflections | 0.0425 |

Residual factor for significantly intense reflections | 0.0325 |

Weighted residual factors for significantly intense reflections | 0.0864 |

Weighted residual factors for all reflections included in the refinement | 0.0891 |

Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |

Diffraction radiation wavelength | 0.71073 Å |

Diffraction radiation type | MoKα |

Has coordinates | Yes |

Has disorder | No |

Has F_{obs} |
No |

For the version history of this entry, please navigate to main COD server.

The link is: https://www.crystallography.net/4331148.html

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Users of the data should acknowledge the original authors of the
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