A.18. 20 refl (D) Reflection Information

Packet Size - Variable

1 - 999crystal-specific information
1000 - 1999dataset 1 information
2000 - 2999dataset 2 information
. . . . . . . . .. . . . . . . . . . . .
n000 - n999dataset n information

IDN Crystal Specific
1Miller indices packed word, with bit pattern
 29-21 20-12 11-3 2-0
 |h| |k| |l| sign code
 hkl +++ ++- +-+ +-- -++ -+- --+ ---
 sign code 0 1 2 3 4 5 6 7
3reflection symmetry data, with bit pattern
 15-12 11-5 4-0
 restricted phase epsilon symm. hkl multiplicity
 code reinforce. factor
 restr. phase code is 0=no restriction;1=0/180; 2=30/210; 3=45/225; 4=60/240; 5=90/270;6=120/300; 7=135/315; 8=150/330.
501interpolated scattering factor for atom type1
502interpolated scattering factor for atom type2
.... . . . . . . . . . . . . . .
510interpolated scattering factor of atom type10
511-699interpolated scattering factors for many other atom types orspecial scattering factor calculations
 The 700 numbers are used to store estimated phase sets for the "native" structure or "parent" substance.
700Figure of merit; weight of the 'best' Fourier coefficient
701cos(alpha) for the 'best' Fourier coefficient
702sin(alpha) for the 'best' Fourier coefficient
703cos(alpha), most probable
704sin(alpha), most probable
705-709alternate phase set 2
... .... . . . . . .
795-799alternate phase set 20
 Overview for dataset n
n000-n199measurement parameters
n200-n299reduction parameters
n300-n499reduced structure factor data
n500-n599Hendrickson coefficient data
n600-n699normalized structure factor data
n700-n799structure factor phase data
n800-n899refined structure factor data
n900-n999refinement parameters
IDNDataset 1
1000total gross counts
1001total background counts
1002ratio of scan to background time
1003net counts
1004sigma(net counts)
1005phi diffractometer angle in degrees
1006chi or kappa
10092-theta scan range
1010omega scan range
1011psi azimuthal scan angle in degrees
1012reciprocal scan speed (actual scan speed in degrees/min is 20.1166divided by this value)
1013number of contiguous points used in determining the intensity of thereflection by a modified Wykoff step scan
1014the time in seconds from the beginning of intensity data collectionto the end of the current measurement
1015goniometer status code (*=no problems; C=position results incollision; D=peak is miscentered; X=position is not accessible with machinegeometry)
1016intensity status code (*=normal intensity; W=too weak to measureS=too strong without attenuator; T=too strong even with attenuator)
1017SPD scan speed in degrees/min
1018RFT type of reflection; 0=regular observation; 1=standardreference; 2=Phi spin for absorption; 3=special standard reference
1020SCT scan time min
1021SCC scan counts
1022BGT background time min
1023BGL low angle background counts
1024BGH high angle backgound counts
1026ATN attenuator factor (0 means no attenuator)
1027RFN reflection sequence #
1031calculated maximum step intensity
1032calculated offset in maximum step intensity
1033calculated peak width parameter
1034calculated background at step scan center
1035calculated background slope
1041-1045sigmas for 1031-1035
1046background scan mode (0=stationary, otherwise scanned)
1047Cp |
1048Cb | Flack et al. JAC (1992) 25, 455-495.
1049Cl |
1050Ch |
1051SCNTP Scan type (Omega-SCNTP*theta) i.e. SCNTP = 0 means an omegascan and SCNTP=2 means an omega-2theta scan
1052detector horizontal aperture in degrees
1053detector vertical aperture in degrees
1100numbers of steps in a step scan
1101-1199step counts (actual number given in 1100)
1200absorption weighted mean path length Tbar (mm)
1201absorption correction factor to I(rel)
1202extinction correction factor to I(rel)
1203thermal diffuse scattering correction factor to I(rel)
12041/Lp factor
1205I(rel) scale factor to scale counts to I(rel)
1210wavelength in Angstroms for this reflection
1210+nderivative of the transmission factor A with respect to the distancefrom face n
1300relative intensity I(rel)
1301sigma I(rel)
1302relative F squared F2(rel)
1303sigma F2(rel)
1304relative |F| F(rel)
1305sigma F(rel)
1308rcode reflection status key (1=obs; 2=less-than; 3=extinction,4=Friedel mate is missing from Friedel pair; 5=systematically absent)
1309scale group number
1310-1319identical to 1300-1309 but for Friedel related reflection
1501-1504A, B, C, D Hendrickson coeff. Phase prob distr. (isomorphous)
1505-1508A, B, C, D Hendrickson coeff. Phase prob distr. (anomalous)
1510calculated |F| from density modification methods
1511calculated phase (in cycles) from density modification methods
1600normalized structure factor, E1
1601normalized structure factor, E2
1602standard deviation of E1
1603standard deviation of E2
1604expectation value for F2; assuming random atoms
1605expectation value for F2; from fragment information
1606-1630group structure factors in sequence designated by cons
1631structure factor phase estimate 1 (in cycles)
1632weight of structure factor phase estimate 1
1633structure factor phase estimate 2 (in cycles)
..... . . . . . . . . . . . . . .
1694weight of structure factor phase estimate 32
1700calculated structure factor phase (in cycles) from 1801 to 1802
1701relative |F| corrected for dispersion and extinction (i.e. dispersionand extinction effects removed)
1702scaled corrected relative |F| 1701
1703scaled relative sigma |F| 1305
1705least squares refinement status (1=incl.; 2=excl.)
1800calculated |F| no dispersion or extinction terms applied
1801calculated A i.e. 1800 x cosine of 1700;
1802calculated B i.e. 1800 x sine of 1700;
1803calculated real dispersion component A(d)
1804calculated imag dispersion component B(d)
18051801 with dispersion terms included (no extinction terms)
18061802 with dispersion terms included (no extinction terms)
1807translation function coefficient
1810-1817partial structure factor values in order of 1800-1807
1820calculated |F| with dispersion and extinction applied and scaled
1900square root of least squares weight last used
1901square root of least squares weight1
1902square root of least squares weight2
1903square root of least squares weight3
1910Sim weight for partial structure