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Information card for entry 7210670
Preview
Coordinates | 7210670.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | mu-aqua-mu-hydroxo-mu-acetato-kappa2-O1,O2-bis(5,5'-dimethyl-2,2'-bipyridyl) dicopper(II) trifluoromethanesulfonate |
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Formula | C28 H30 Cu2 F6 N4 O10 S2 |
Calculated formula | C28 H30 Cu2 F6 N4 O10 S2 |
Title of publication | Hetero triply-bridged dinuclear copper(II) compounds with ferromagnetic coupling: a challenge for current density functionals. |
Authors of publication | Wannarit, Nanthawat; Pakawatchai, Chaveng; Mutikainen, Ilpo; Costa, Ramon; Moreira, Ibério de P R; Youngme, Sujittra; Illas, Francesc |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 6 |
Pages of publication | 1966 - 1975 |
a | 9.1312 ± 0.0006 Å |
b | 17.4262 ± 0.0011 Å |
c | 22.0653 ± 0.0014 Å |
α | 90° |
β | 90.562 ± 0.003° |
γ | 90° |
Cell volume | 3510.9 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 7 |
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 | 0.081 |
Residual factor for significantly intense reflections | 0.0652 |
Weighted residual factors for significantly intense reflections | 0.1436 |
Weighted residual factors for all reflections included in the refinement | 0.1534 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.147 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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