Table 1
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Summary of crystal data, intensity measurements and refined parameters for [C12H17N2]2CdCl4 and [C6H10N2]2[Cd3Cl10] compounds. |
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Crystal data
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Compound 1
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Compound 2
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| Formula Formula weight (g.mol-1) |
[C12H17N2]2CdCl4 632.75 |
[C6N2H10]2Cd3Cl10 455 |
| Color/shape |
yellow/parallelepiped |
red/parallelepiped |
| Crystal dimensions (mm3) |
0.58 × 0.38 × 0.25 |
0.57 × 0.4 × 0.3 |
| Crystal system |
triclinic |
triclinic |
| Space group |
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| Cell parameters from 25 |
12 < θ(°) < 15 |
11 < θ° < 16 |
| a = 9.687 (8) Å, |
a = 6.826 (5)Å, |
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| b = 9.912 (9) Å, |
b = 9.861 (7)Å |
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| c = 15.40 (2) Å |
c = 10.344 (3)Å |
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| α = 79.4 (1)°, |
α = 103.50 (1)° |
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| β = 88.73 (8)° |
β = 96.34 (4)° |
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| γ = 77.82 (7)° |
γ = 109.45 (3)° |
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| V = 1420 Å3 |
V = 624.8 (8) Å3 |
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| Z = 2, μ = 1.164 mm-1 |
Z = 2, μ = 3.609 mm-1 |
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Intensity measurements
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| Temperature (K) |
293(2) |
293(2) |
| Radiation, λ (Å), monochromator |
MoKα, 0.71069, graphite plate |
MoKα, 0.71069, graphite plate |
| Scan angle (°) |
0.8 + 0.35 tg(θ) |
0.8 + 0.35 tg(θ) |
| 2θ range (°) |
1.5 – 27 |
2 – 27 |
| Range of h, k, l |
-12→12, -2→12, 0→19 |
-8→8, -12→12, -13→13 |
| Standards reflections |
(6 4 0) and (2 6 0) |
(-1 6 1) and (-1 5 1) |
| Frequency |
60 mn |
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| Reflections collected/unique |
4541/4439 (Rint = 0.0219) |
5436/2718 (Rint = 0.0019) |
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Structure determination
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| Absorption correction |
wasn't applied |
ABSDIF Tmin/max: 0.1611/0.4206 |
| Structure resolution |
Patterson methods SHELXS86 |
Patterson methods SHELXS86 |
| Structure refinement with |
SHELXL-97 |
SHELXL-97 |
| Observed reflections [Fo > 2σ(Fo)] |
3823 |
2371 |
| Refinement |
F2 full matrix |
F2 full matrix |
| Refined parameters |
435 |
174 |
| Goodness of fit |
1.035 |
1.565 |
| Final R and Rw |
0.029, 0.081 |
0.053, 0.128 |
| Final R and Rw for all data |
0.0378, 0.0864 |
0.0615, 0.1315 |
| Largest feature diff. map |
0.668, -0.453 e Å-3 |
3.256, -2.636 e Å-3 |
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For compound 1: w = 1/[σ2 (Fo)2 + (0.0315 P)2 + 0 P] where P = [Fo2 + 2 Fc2]/3 For compound 2: w = 1/[σ2 (Fo)2+(0.0507P)2 + 0 P] where P = [Fo2 + 2 Fc2]/3 |
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Chaabane et al. PMC Physics B 2008 1:11 doi:10.1186/1754-0429-1-11 |
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