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

Packet Size - Variable (one packet per data set)

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