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2 converged at R1 = 0.0482 and wR2 = 0.1331 [based on I > 2σ], RI = 0.0747 and wR2 = 0.1436 for all data. Cyanate and chloride adducts, replacing thiocyanate, are isostructural with 1.
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10
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0003868853
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Variable-temperature DC SQUID measurements were collected on a Quantum Design MPMS Controller SQUID susceptometer (model 1822) equipped with a 5 T superconducting magnet over the range 5-300 K at a field of 5000 G. Powdered samples were used for data collection. Pascal's constants were used to determine the diamagnetic correction factors (Boudreaux, E. A.; Mulay, L. N. In Theory & Applications of Molecular Paramagnetism; John Wiley & Sons: New York, 1976; p 494. Drago, R. S. In Physical Methods For Chemists, 2nd ed.; Surfside Scientific Publishers: Gainesville, FL, 1992; p 471). The magnetic data were fit with the Van Vleck formula over the range 40-300 K. It was assumed that there was no interaction between the two Mn(II) centers. The g for Mn(II) was fixed at 2.0, and the g value for Mn(IV) was allowed to vary. The Van Vleck formula can be found in the Supporting Information.
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Boudreaux, E.A.1
Mulay, L.N.2
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11
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0004182966
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Surfside Scientific Publishers: Gainesville, FL
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Variable-temperature DC SQUID measurements were collected on a Quantum Design MPMS Controller SQUID susceptometer (model 1822) equipped with a 5 T superconducting magnet over the range 5-300 K at a field of 5000 G. Powdered samples were used for data collection. Pascal's constants were used to determine the diamagnetic correction factors (Boudreaux, E. A.; Mulay, L. N. In Theory & Applications of Molecular Paramagnetism; John Wiley & Sons: New York, 1976; p 494. Drago, R. S. In Physical Methods For Chemists, 2nd ed.; Surfside Scientific Publishers: Gainesville, FL, 1992; p 471). The magnetic data were fit with the Van Vleck formula over the range 40-300 K. It was assumed that there was no interaction between the two Mn(II) centers. The g for Mn(II) was fixed at 2.0, and the g value for Mn(IV) was allowed to vary. The Van Vleck formula can be found in the Supporting Information.
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0242665307
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note
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4, as 6543.3 eV.
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18
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0035288601
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-1 using AUTOBK and fit using IFFEFFIT (Newville, M. J. Synchrotron Radiat. 2001, 8, 322-324) with phase and amplitude functions from FEFF 7.02 (Ankudinov, A.; Ravel, B.; Rehr, J. J.; Conradson, S. Phys. Rev. B 1998, 58, 7565-7576).
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0542395209
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-1 using AUTOBK and fit using IFFEFFIT (Newville, M. J. Synchrotron Radiat. 2001, 8, 322-324) with phase and amplitude functions from FEFF 7.02 (Ankudinov, A.; Ravel, B.; Rehr, J. J.; Conradson, S. Phys. Rev. B 1998, 58, 7565-7576).
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0242413630
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note
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IV complexes. Uncertainty in oxidation state composition, based on the observed range of fit values, is approximately 10%.
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22
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