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84906373896
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note
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14 so neutron and X-ray data were both taken at 220 K after 4 h to minimize any structural variations between experiments.
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25844491717
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Lozinskaya, E.5
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84906402481
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note
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If the phenyl rings were kept too rigid, the simulation became stuck in local minima. Also, because of the large number of coordination constraints, the number of molecules which could be included in the model was limited, so that the simulation would converge in a reasonable time frame.
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