Empirical formula | C10H32Cl4N5O17 |
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Formula weight | 636.73 |
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Temperature | 115(2) K |
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Wavelength | 0.71073 Å |
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Crystal system | Orthorhombique |
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Space group | P c a b |
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Unit cell dimensions | a = 11.439(5) Å | α = 90.000(5)˚. |
b = 14.849(5) Å | β = 90.000(5)˚. | |
c = 27.965(5) Å | δ = 90.000(5)˚. | |
Volume | 4750(3) Å3 |
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Z | 8 |
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Density (calculated) | 1.781 Mg/m3 |
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Absorption coefficient | 0.589 mm−1 |
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F(000) | 2652 |
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Crystal size | 0.62 × 0.30 × 0.15 mm3 |
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Theta range for data collection | 2.68 to 27.48˚. |
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Index ranges | −14 <= h <= 14, −19 <= k <= 19, −36 <= l <= 36 | |
Reflections collected | 9677 |
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Independent reflections | 5371 [R(int) = 0.0267] |
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Completeness to theta = 27.48∞ | 98.6% |
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Max. and min. transmission | 0.9168 and 0.7115 |
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Refinement method | Full-matrix least-squares on F2 |
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Data/restraints/parameters | 5371/29/392 |
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Goodness-of-fit on F2 | 1.043 |
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Final R indices [I > 2sigma(I)] | R1 = 0.0535, wR2 = 0.1306 |
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R indices (all data) | R1 = 0.0717, wR2 = 0.1400 |
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Largest diff. peak and hole | 1.211 and −0.930 e. Å−3 |
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