guidelines for raw data
Standard experimental tables for raw data articles
Each raw data article will normally include standard experimental tables as shown below. The content of the table will depend on whether a small molecule or a biological macromolecule is being studied.
Templates for these tables can be found in our Word template at
https://journals.iucr.org/services/wordstyle.html.
Helpful notes and/or examples are given in the second column.
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Perisistent identifier of raw data
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Metadata imgCIF
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Crystal data
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Chemical formula
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Mr
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Crystal system, space group
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Temperature (K)
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a, b, c (Å)
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β
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V (Å3)
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Z
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μ (mm-1)
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Crystal size (mm)
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Radiation type
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Data collection
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Diffractometer
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Detector type
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| Pixel size (µm2)
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No. of pixels
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Detector distance (mm)
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Beam centre (pixels)
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Swing angle (2θ, °)
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Scans
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Increment/frame (°)
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Exposure time/frame (s)
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Absorption correction
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Tmin, Tmax
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No. of measured, independent and observed [I > 2σ(I)] reflections
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Rint
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sin(θ/λ)max (Å-1)
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Refinement
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No. of reflections
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No. of parameters
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H-atom treatment
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R[F2 > σ(F2)], wR(F2), S
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Twin fraction BASF
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Weighting scheme
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Δρmax, Δρmin (e Å-3)
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Bond precision C-C (Å)
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Perisistent identifier of raw data
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Beamline
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Detector type
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Data format
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Metadata imgCIF
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Binning mode
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Beam centre (pixels)
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Wavelength (Å)
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Wavelength bandpass
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Detector axis
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Scan axis and name
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Start angle, increment/frame (°)
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Pixel size (mm)
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No. of pixels
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Detector distance (mm)
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No. of frames
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Resolution range (Å)
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Space group
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Cell dimensions a, b, c (Å)
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Cell angles α, β, γ (°)
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Total no. of reflections
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No. of unique reflections
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Completeness
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Multiplicity
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I/σ(I)
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Rmerge
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Rp.i.m.
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CC1/2
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