cp2ticl2_AC2
Crystal Structure Report for cp2ticl2_AC2
A translucent intense red specimen of C10H10Cl2Ti, approximate dimensions 0.144 mm x 0.149 mm x 0.236 mm, was used for the X-ray crystallographic analysis.
The X-ray intensity data were measured.
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Table 1: Data collection details for cp2ticl2_AC2.
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| Axis | dx/mm | 2θ/° | ω/° | φ/° | χ/° | Width/° | Frames | Time/s | Wavelength/Å | Voltage/kV | Current/mA | Temperature/K |
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| Omega | 35.278 | 53.43 | -113.07 | 43.09 | 54.73 | 1.50 | 102 | 225.00 | 0.71073 | 50 | 1.0 | n/a |
| Omega | 35.278 | 50.61 | -116.64 | -146.70 | 54.73 | 1.50 | 103 | 225.00 | 0.71073 | 50 | 1.0 | n/a |
| Omega | 35.278 | 26.38 | -140.87 | -88.57 | 54.73 | 1.50 | 103 | 225.00 | 0.71073 | 50 | 1.0 | n/a |
| Omega | 35.278 | 42.93 | -124.32 | 122.96 | 54.73 | 1.50 | 103 | 225.00 | 0.71073 | 50 | 1.0 | n/a |
| Omega | 35.278 | 59.09 | -108.16 | 15.50 | 54.73 | 1.50 | 103 | 225.00 | 0.71073 | 50 | 1.0 | n/a |
| Phi | 35.278 | 20.17 | 5.17 | -95.92 | 54.73 | 1.50 | 241 | 225.00 | 0.71073 | 50 | 1.0 | n/a |
A total of 755 frames were collected. The total exposure time was 47.19 hours.
The frames were integrated with the Bruker SAINT software package using a narrow-frame algorithm. The integration of the data using a triclinic unit cell yielded a total of 57233 reflections to a maximum θ angle of 46.99° (0.49 Å resolution).
The final cell constants of a = 7.8777(8) Å, b = 11.5950(9) Å, c = 12.1755(9) Å, α = 71.904(4)°, β = 77.454(5)°, γ = 89.443(5)°, volume = 1029.9(2) Å3, are based upon the refinement of the XYZ-centroids of 3347 reflections above 20 σ(I) with 5.266° < 2θ < 95.01°.
Data were corrected for absorption effects using the numerical method (SADABS). The ratio of minimum to maximum apparent transmission was 0.585.
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Table 2. Sample and crystal data for cp2ticl2_AC2.
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| Identification code | cp2ticl2_AC2 |
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| Chemical formula | C10H10Cl2Ti |
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| Formula weight | 248.96 |
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| Wavelength | 0.71073 Å |
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| Crystal size | 0.144 x 0.149 x 0.236 mm |
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| Crystal system | triclinic |
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| Unit cell dimensions | a = 7.8777(8) Å | α = 71.904(4)° |
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| b = 11.5950(9) Å | β = 77.454(5)° |
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| c = 12.1755(9) Å | γ = 89.443(5)° |
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| Volume | 1029.9(2) Å3 |
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Table 3. Data collection and structure refinement for cp2ticl2_AC2.
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| Reflections collected | 57233 |
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| Absorption correction | numerical |
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