| IDN | Crystal Specific |
| 1 | Miller 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 |
| 2 | sin(theta)/lambda |
| 3 | reflection 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. |
| | |
| 501 | interpolated scattering factor for atom type1 |
| 502 | interpolated scattering factor for atom type2 |
| ... | . . . . . . . . . . . . . . . |
| 510 | interpolated scattering factor of atom type10 |
| 511-699 | interpolated 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. |
| | |
| 700 | Figure of merit; weight of the 'best' Fourier coefficient |
| 701 | cos(alpha) for the 'best' Fourier coefficient |
| 702 | sin(alpha) for the 'best' Fourier coefficient |
| 703 | cos(alpha), most probable |
| 704 | sin(alpha), most probable |
| 705-709 | alternate phase set 2 |
| ... ... | . . . . . . . |
| 795-799 | alternate phase set 20 |
| | |
| | Overview for dataset n |
| | |
| n000-n199 | measurement parameters |
| n200-n299 | reduction parameters |
| n300-n499 | reduced structure factor data |
| n500-n599 | Hendrickson coefficient data |
| n600-n699 | normalized structure factor data |
| n700-n799 | structure factor phase data |
| n800-n899 | refined structure factor data |
| n900-n999 | refinement parameters |
| | |
| IDN | Dataset 1 |
| | |
| 1000 | total gross counts |
| 1001 | total background counts |
| 1002 | ratio of scan to background time |
| 1003 | net counts |
| 1004 | sigma(net counts) |
| 1005 | phi diffractometer angle in degrees |
| 1006 | chi or kappa |
| 1007 | omega |
| 1008 | 2-theta |
| 1009 | 2-theta scan range |
| 1010 | omega scan range |
| 1011 | psi azimuthal scan angle in degrees |
| 1012 | reciprocal scan speed (actual scan speed in degrees/min is 20.1166divided by this value) |
| 1013 | number of contiguous points used in determining the intensity of thereflection by a modified Wykoff step scan |
| 1014 | the time in seconds from the beginning of intensity data collectionto the end of the current measurement |
| 1015 | goniometer status code (*=no problems; C=position results incollision; D=peak is miscentered; X=position is not accessible with machinegeometry) |
| 1016 | intensity status code (*=normal intensity; W=too weak to measureS=too strong without attenuator; T=too strong even with attenuator) |
| 1017 | SPD scan speed in degrees/min |
| 1018 | RFT type of reflection; 0=regular observation; 1=standardreference; 2=Phi spin for absorption; 3=special standard reference |
| 1020 | SCT scan time min |
| 1021 | SCC scan counts |
| 1022 | BGT background time min |
| 1023 | BGL low angle background counts |
| 1024 | BGH high angle backgound counts |
| 1025 | EMR |
| 1026 | ATN attenuator factor (0 means no attenuator) |
| 1027 | RFN reflection sequence # |
| 1028 | RSB |
| 1029 | RMB |
| 1031 | calculated maximum step intensity |
| 1032 | calculated offset in maximum step intensity |
| 1033 | calculated peak width parameter |
| 1034 | calculated background at step scan center |
| 1035 | calculated background slope |
| 1041-1045 | sigmas for 1031-1035 |
| 1046 | background scan mode (0=stationary, otherwise scanned) |
| 1047 | Cp | |
| 1048 | Cb | Flack et al. JAC (1992) 25, 455-495. |
| 1049 | Cl | |
| 1050 | Ch | |
| 1051 | SCNTP Scan type (Omega-SCNTP*theta) i.e. SCNTP = 0 means an omegascan and SCNTP=2 means an omega-2theta scan |
| 1052 | detector horizontal aperture in degrees |
| 1053 | detector vertical aperture in degrees |
| 1100 | numbers of steps in a step scan |
| 1101-1199 | step counts (actual number given in 1100) |
| 1200 | absorption weighted mean path length Tbar (mm) |
| 1201 | absorption correction factor to I(rel) |
| 1202 | extinction correction factor to I(rel) |
| 1203 | thermal diffuse scattering correction factor to I(rel) |
| 1204 | 1/Lp factor |
| 1205 | I(rel) scale factor to scale counts to I(rel) |
| 1210 | wavelength in Angstroms for this reflection |
| 1210+n | derivative of the transmission factor A with respect to the distancefrom face n |
| 1300 | relative intensity I(rel) |
| 1301 | sigma I(rel) |
| 1302 | relative F squared F2(rel) |
| 1303 | sigma F2(rel) |
| 1304 | relative |F| F(rel) |
| 1305 | sigma F(rel) |
| 1308 | rcode reflection status key (1=obs; 2=less-than; 3=extinction,4=Friedel mate is missing from Friedel pair; 5=systematically absent) |
| 1309 | scale group number |
| 1310-1319 | identical to 1300-1309 but for Friedel related reflection |
| 1320 | RFO |
| 1321 | RST |
| 1322 | RPS |
| 1501-1504 | A, B, C, D Hendrickson coeff. Phase prob distr. (isomorphous) |
| 1505-1508 | A, B, C, D Hendrickson coeff. Phase prob distr. (anomalous) |
| 1510 | calculated |F| from density modification methods |
| 1511 | calculated phase (in cycles) from density modification methods |
| 1600 | normalized structure factor, E1 |
| 1601 | normalized structure factor, E2 |
| 1602 | standard deviation of E1 |
| 1603 | standard deviation of E2 |
| 1604 | expectation value for F2; assuming random atoms |
| 1605 | expectation value for F2; from fragment information |
| 1606-1630 | group structure factors in sequence designated by cons |
| 1631 | structure factor phase estimate 1 (in cycles) |
| 1632 | weight of structure factor phase estimate 1 |
| 1633 | structure factor phase estimate 2 (in cycles) |
| .... | . . . . . . . . . . . . . . . |
| 1694 | weight of structure factor phase estimate 32 |
| 1700 | calculated structure factor phase (in cycles) from 1801 to 1802 |
| 1701 | relative |F| corrected for dispersion and extinction (i.e. dispersionand extinction effects removed) |
| 1702 | scaled corrected relative |F| 1701 |
| 1703 | scaled relative sigma |F| 1305 |
| 1705 | least squares refinement status (1=incl.; 2=excl.) |
| 1800 | calculated |F| no dispersion or extinction terms applied |
| 1801 | calculated A i.e. 1800 x cosine of 1700; |
| 1802 | calculated B i.e. 1800 x sine of 1700; |
| 1803 | calculated real dispersion component A(d) |
| 1804 | calculated imag dispersion component B(d) |
| 1805 | 1801 with dispersion terms included (no extinction terms) |
| 1806 | 1802 with dispersion terms included (no extinction terms) |
| 1807 | translation function coefficient |
| 1810-1817 | partial structure factor values in order of 1800-1807 |
| 1820 | calculated |F| with dispersion and extinction applied and scaled |
| 1900 | square root of least squares weight last used |
| 1901 | square root of least squares weight1 |
| 1902 | square root of least squares weight2 |
| 1903 | square root of least squares weight3 |
| 1910 | Sim weight for partial structure |
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