| Empirical formula | C9.10H23.30Cl2N4.60NiO8 |
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| Formula weight | 454.83 |
|
| Temperature | 115(2) K |
|
| Wavelength | 0.71073 Å |
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| Crystal system | Orthorhombic |
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| Space group | P b c a |
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| Unit cell dimensions | a = 13.945(5) Å | α = 90.000(5)˚. |
| b = 15.476(5) Å | β = 90.000(5)˚. | |
| c = 16.600(5) Å | δ = 90.000(5)˚. | |
| Volume | 3582(2) Å3 |
|
| Z | 8 |
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| Density (calculated) | 1.687 Mg/m3 |
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| Absorption coefficient | 1.428 mm−1 |
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| F(000) | 1889 |
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| Crystal size | 0.50 × 0.30 × 0.27 mm3 |
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| Theta range for data collection | 2.45 to 27.52˚. |
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| Index ranges | −18 <= h <= 18, −20 <= k <= 20, −17 <= l <= 21 | |
| Reflections collected | 14299 |
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| Independent reflections | 4100 [R(int) = 0.0418] |
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| Completeness to theta = 27.52∞ | 99.5% |
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| Max. and min. transmission | 0.6991 and 0.5354 |
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| Refinement method | Full-matrix least-squares on F2 |
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| Data/restraints/parameters | 4100/22/328 |
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| Goodness-of-fit on F2 | 1.101 |
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| Final R indices [I > 2sigma(I)] | R1 = 0.0608, wR2 = 0.1564 |
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| R indices (all data) | R1 = 0.0687, wR2 = 0.1614 |
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| Largest diff. peak and hole | 1.056 and −1.073 e.Å−3 |
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