HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 13:41:20 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
Please wait while processing .... Interpreting this report
Datablock: 02sot126
Bond precision: C-C = 0.0140 A Wavelength=0.71073
Cell: a=18.9979(13) b=22.1130(11) c=17.9782(10)
alpha=90 beta=91.571(2) gamma=90
Calculated Reported
Volume 7549.8(8) 7549.8(8)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C16 H36 N, C20 H12 N6 O10, F ?
Sum formula C36 H48 F N7 O10 C36 H48 F N7 O10
Mr 757.81 757.81
Dx,g cm-3 1.333 1.333
Z 8 8
Mu (mm-1) 0.101 0.101
F000 3216.0 3216.0
F000' 3217.67
h,k,lmax 21,24,19 20,24,19
Nref 10846 9304
Tmin,Tmax 0.982,0.995 0.980,0.995
Tmin' 0.980
Correction method= 'MULTI-SCANS'
Data completeness= Ratio = 0.86 Theta(max)= 23.26
R(reflections)= 0.1121( 4256) wR2(reflections)= 0.3545( 9304)
S = 1.089 Npar= 981

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

Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 23.26 From the CIF: _diffrn_reflns_theta_full 23.26 From the CIF: _reflns_number_total 9304 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 10846 Completeness (_total/calc) 85.78% RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.354 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5556 PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86 PLAT230_ALERT_2_B Hirshfeld Test Diff for O15 - N9 .. 7.31 su PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for N8 PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 14
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5556 Proportion of unique data used 1.0000 Ratio reflections to parameters 9.4842 RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.112 SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.086 Additional refinement cycles may be required. PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 46 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.09 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT084_ALERT_2_C High R2 Value .................................. 0.35 PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.48 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.60 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.20 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 - C6 .. 5.56 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C38 - C39 .. 5.20 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C63 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C70 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C30 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C43 - C44 ... 1.41 Ang.
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field.
3 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 18 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 14 ALERT type 2 Indicator that the structure model may be wrong or deficient 12 ALERT type 3 Indicator that the structure quality may be low 0 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 02sot126 - ellipsoid plot

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