Table 1: Content of the Converted Output File

Compound, measurement and experimenter identification
  General descriptive title
  Compound/measurement identification code
  Date and method of creation of the converted output file
  General experimental technique and special details
  Name and postal, e-mail, telephone and telefax addresses of the experimenter
 
Instrument specification
  Type of single-crystal diffractometer
  Specification of software used to control the instrument
  Detector dead time and s.u.
 
Radiation description
  Type of radiation (i.e. neutrons, electrons, X-rays)
  Mean wavelength
  Wavelengths and intensity weights of radiation components
  Polarization fraction of incident beam and s.u.
  Incident beam spatial half-width at the crystal
 
Filter and attenuator information
  Wavelength of beta filter absorption edge
  For each attenuator filter: its reciprocal transmission factor with s.u. and
    index
 
Environmental conditions
  Temperature with s.u.
  Pressure with s.u.
 
Compound and crystal specification
  Measured density with s.u. and temperature
  Melting point
  Colour and description of the crystal
  Source
  Common chemical and mineral names
  Measured formula mass with s.u.
  Chemical formula
  Chemical analysis in mass%
  Number of formula units per cell
 
Cell dimension and its determination
  Cell dimensions with s.u.s
  Cell volume with s.u.
  Temperature
  Specification of radiation used
  Minimum and maximum two-theta of reflections
  Number of reflections
  h, k, l, two-theta and wavelength code of each reflection
 
Crystal-shape description: either (a), (b) or (c)
  (a) h, k and l of each face and its distance with s.u. from centre
  (b) Radius with s.u. of a spherical crystal
  (c) Radius and length with s.u.s of a cylindrical crystal
 
Intensity measurement procedure
  Minimum and maximum sin(theta)/lambda
  Total number of reflections measured
  Minimum and maximum values of h, k and l
 
Reference-reflection description
  Time interval between measurement of reference reflections
  Number of reference reflections measured
  For each reference reflection: its h, k and l Miller indices and reference
    code
 
Reflection-specific information
  Miller indices h, k and l
  Counts: peak, low- and high-angle background counts (Qobs, Lobs and Hobs)
  Intensity-measurement coefficients: cp, cb, cl and ch (defined in text)
  Crystal-based azimuthal angle
  Elapsed time of measurement
  Attenuator-filter index
  Scale-factor index
  Reference-reflection index
  Background scanning mode
  Scan type
  Total horizontal and vertical detector aperture