A.11. 12 dset (D) General Data per Dataset

Packet Size - Variable (one packet per data set)

1dataset key (1 designates dataset 1, etc.)
2overall thermal displacement parameter, UOV, in A2
3Flack X-absolute configuration parameter (see also lrsfls:)
4Rogers absolute configuration parameter (see also lrsfls:)
10packed word of GENEV fragment types
11-13max |h|, |k|, |l|
14-15min and max sin()/
16minimum value of |E1| used for psi(0) calculation
17minimum value of |E2| used for psi(0) calculation
18maximum number of reflections used in E calculations
30relative scale, data set to parent
31relative thermal parameter, U, data set to parent
32closure error
33closure error, anomalous
34number of sin(theta)/lambda bins
35number of F squared bins
36Matthews k value from intercept
37slope of Matthews plot
61-69hkl transformation matrix used to convert measured hkl to theindices of the unique data set (t11, t21, ....., t33)
71-72min and max of h for unique data set
73-74min and max of k for unique data set
75-76min and max of l for unique data set
77-78min and max of for unique data set in degrees
79high resolution d (2/sin(max))
80low resolution d (2/sin(min))
81number of reflections used in refinement
82-86numbers of reflections with rcodes 1 to 5 used in refinement
87threshold factor applied to sigma(Y) to classify rcode2 reflections
88coefficient Y used in threshold test (1=F; 2=F2; 3=I)
89 N(Laue symmetry) (in PAKFRL mode =total number of reflection packets)
90N(Crystal class) - N(Laue symmetry) (in PAKFRL mode =total number of reflection packets - rcode 4 reflections - item 89)
91_reflns_Friedel_coverage = item 90/ item 89
101extinction type (0=Zach.; 1=iso Becker-Coppens 1; 2=iso B-C 2; 3=isoB-C 1+2; 4=aniso B-C 1; 5=aniso B-C 2; 6= aniso B-C 1+2)
102distribution (0=Gaussian; 1=Lorentzian)
103isotropic extinction type1 parameter g (see also lrsfls: 34)
104isotropic extinction type2 parameter (see also lrsfls: 35)
105-110anisotropic extinction type1 parameters
111-116anisotropic extinction type2 parameters
117mean Tbar (in mm)
200-249closure errors for shells (bins)
300-349anomalous closure errors for shells