HTTP/1.1 200 OK Date: Wed, 28 Feb 2007 10:49:58 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: 2007jmw0004
Bond precision: C-C = 0.0064 A Wavelength=0.71073
Cell: a=15.0606(7) b=14.3262(7) c=8.1711(5)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1763.01(16) 1763.01(16)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C9 H9 Cl N2 ?
Sum formula C9 H9 Cl N2 C9 H9 Cl N2
Mr 180.63 180.63
Dx,g cm-3 1.361 1.361
Z 8 8
Mu (mm-1) 0.375 0.375
F000 752.0 752.0
F000' 753.38
h,k,lmax 19,18,10 19,18,10
Nref 4063 3840
Tmin,Tmax 0.965,0.993 0.956,0.993
Tmin' 0.956
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.945 Theta(max)= 27.500
R(reflections)= 0.0656( 2872) wR2(reflections)= 0.1497( 3840)
S = 1.057 Npar= 220

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

Alert level B SYMMS02_ALERT_1_B All angles should not be 90 for a monoclinic cell Cell 15.0606 14.3262 8.1711 Angles 90.0000 90.0000 90.0000 PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.94
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _diffrn_reflns_theta_full 27.50 From the CIF: _reflns_number_total 3840 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4063 Completeness (_total/calc) 94.51% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT145_ALERT_4_C su on beta Small or Missing (x 10000) ..... 0 Deg. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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 14/11/2006; check.def file version of 13/11/2006
Datablock 2007jmw0004 - ellipsoid plot

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