Name of Compound: %67%
Source of Crystals:| Crystal Data | ||||
| Formula: %4% | M = %3% | |||
| Crystal System: %1% | Space Group: %2% | Alt. No. | ||
| Unitcell: | a = %5%Å | b = %6% Å | c = %7% Å | |
| α = %8%˚ | β = %9%˚ | γ = %10%˚ | V = %11% Å3 | |
| Refined using: %12% reflections | %13% ≤ 2θ ≤ %14%˚ | Radiation: MoKα (λ0.71073Å)/%15% |
| Z = %16% | ρcalc = %17% g/cm3 | T = %18% K | μ = %19% mm-1 | F(000) = %20% |
| Crystal colour: %21% | Shape: %22% | Size: %23% x %24% x %25% mm3 |
| Data collection and Processing for Code: %69% | Serial No.: |
| Bruker SMART1000 CCD, MoKα radiation, | T = %27% K | scan mode %28% | |
| frame width ˚, time s, | %29% data collected | 2θmax = %30% ˚, | h = [%31%, %32%] |
| k = [%33%, %34%] | l = [%35%, %36%] | Unique data %37% | Rint = %38% |
| Collection program: %39% | |||
| Reduction program(s): | Crystal decay: | ||
| Absorption correction type: (multi-scan/numerical/none/) %40% |
| TF range: %41%-%42% Programs used: %43%/%44% |
| Structure Analysis and Refinement | |||
| Method of structure solution: %46% | Program(s) used: %47% | ||
| Anisotropic atoms: %77% | Restraints: | ||
| Problems and their treatment: %48% | |||
| Methods of location H atoms: %49% | |||
| Refinement details for H atoms: %50% | |||
| RF = %51% | ωRF2 = %53% | for %55% data with F ≥ 4σ(F) | |
| RF = %52% | ωRF2 = %54% | S = %56% for all %57% data | Parameters %58% |
| Final ΔF synthesis | Maximum peak +%59% | Minimum trough %60% eÅ 3 | |
| Weighting scheme: w-1 = [σ2(Fo2) + %70%2 +%71%], P = [MAX(Fo2, 0) + 2Fc2]/3 | |||
| Secondary extinction parameter: (Y/N) %63% | Final (Δ/σ)max = %64% | Flack χ = %65% | |
| Other programs used: SHELXTL97/SHELXTL PC/CRYSTALS/CAMERON/PLATON/%74% | |||
| Source of scattering factors: International Tables Volume C (1992)/ | |||
| Points of interest about the structure: | |||
| Collection: | Processing: | Solution: %75% | Refinement: %75% | Analysis: | |
| CIF checked by: | Date: | Date completed: | |||
© Oleg V. Dolomanov, 2004