HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 15:51:27 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 02sot043
Bond precision: C-C = 0.0277 A Wavelength=0.71069
Cell: a=13.408(5) b=15.847(5) c=17.023(5)
alpha=73.042(5) beta=74.733(5) gamma=68.046(5)
Calculated Reported
Volume 3159.9(18) 3159.9(18)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C30 H18 N7 O10, 2(C16 H36 N), F ?
Sum formula C62 H90 F N9 O10 C62 H90 F N9 O10
Mr 1140.43 1140.43
Dx,g cm-3 1.199 1.199
Z 2 2
Mu (mm-1) 0.084 0.084
F000 1228.0 1228.0
F000' 1228.55
h,k,lmax 15,18,20 15,18,18
Nref 11145 8690
Tmin,Tmax 0.996,0.999 0.995,0.999
Tmin' 0.995
Correction method= 'MULTISCANS'
Data completeness= Ratio = 0.78 Theta(max)= 25.02
R(reflections)= 0.1467( 1664) wR2(reflections)= 0.4036( 8690)
S = 0.812 Npar= 700

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. ABSTY01_ALERT_1_A The absorption correction should be one of the following * none * analytical * integration * numerical * gaussian * empirical * psi-scan * multi-scan * refdelf * sphere * cylinder REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _diffrn_reflns_theta_full 25.02 From the CIF: _reflns_number_total 8690 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 11145 Completeness (_total/calc) 77.97% RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.292 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.29 PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.78 PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 19 Perc. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.78 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.52 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.76 Ratio PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C37
Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.404 PLAT084_ALERT_2_B High R2 Value .................................. 0.40 PLAT212_ALERT_2_B ADP of Atom F1 is NPD ..................... ? PLAT230_ALERT_2_B Hirshfeld Test Diff for C37 - C38 .. 8.66 su PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 28
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.720 Test value = 0.675 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.147 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT082_ALERT_2_C High R1 Value .................................. 0.15 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.20 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.72 e/A**3 PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C7 - C8 ... 1.54 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O8 .. C38 .. 3.01 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. F1 .. 2.58 Ang. PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 44.00 A**3
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 8690 From the CIF: _diffrn_reflns_limit_ max hkl 15. 18. 18. From the CIF: _diffrn_reflns_limit_ min hkl -15. -18. -17. TEST1: Expected hkl limits for theta max Calculated maximum hkl 15. 18. 20. Calculated minimum hkl -15. -18. -20.
12 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 11 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 12/04/2005; check.def file version of 22/03/2005
Datablock 02sot043 - ellipsoid plot

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