HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 13:13:15 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: 01src007
Bond precision: C-C = 0.0173 A Wavelength=0.71073
Cell: a=10.579(2) b=17.772(4) c=10.1254(16)
alpha=90 beta=93.545(6) gamma=90
Calculated Reported
Volume 1900.0(6) 1900.0(6)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C44 H50 N2 O6 ?
Sum formula C44 H50 N2 O6 C44 H50 N2 O6
Mr 702.86 702.86
Dx,g cm-3 1.229 1.229
Z 2 2
Mu (mm-1) 0.081 0.081
F000 752.0 752.0
F000' 752.34
h,k,lmax 11,19,11 11,19,10
Nref 2728 2269
Tmin,Tmax 0.990,0.996 0.984,0.996
Tmin' 0.984
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.83 Theta(max)= 23.26
R(reflections)= 0.0788( 581) wR2(reflections)= 0.1988( 2269)
S = 0.869 Npar= 236

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% 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 2269 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2728 Completeness (_total/calc) 83.17% RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.205 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.20 PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.83 PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 26 Perc. PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.83
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5556 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for O3 PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 17
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 9.6144 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.50 Sigma PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 9.61 PLAT230_ALERT_2_C Hirshfeld Test Diff for O1 - C15 .. 6.34 su
7 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 01src007 - ellipsoid plot

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