HTTP/1.1 200 OK Date: Tue, 10 Jul 2007 09:07:13 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: 2007src0196
Bond precision: C-C = 0.0201 A Wavelength=0.71073
Cell: a=9.2979(5) b=18.4632(8) c=18.9798(9)
alpha=90 beta=99.325(3) gamma=90
Calculated Reported
Volume 3215.2(3) 3215.2(3)
Space group P 21/n P 2(1)/n
Hall group -P 2yn ?
Moiety formula C18 H34 P, C9 H7 Ga I3 Mo O2 C18 H34 P, C9 H7 Ga I3 Mo O2
Sum formula C27 H41 Ga I3 Mo O2 P C27 H41 Ga I3 Mo O2 P
Mr 974.93 974.93
Dx,g cm-3 2.014 2.014
Z 4 4
Mu (mm-1) 4.180 4.180
F000 1864.0 1864.0
F000' 1853.25
h,k,lmax 11,21,22 11,21,22
Nref 5678 5554
Tmin,Tmax 0.778,0.920 0.520,0.921
Tmin' 0.471
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.978 Theta(max)= 25.030
R(reflections)= 0.0731( 4422) wR2(reflections)= 0.2047( 5554)
S = 1.077 Npar= 320

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

Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 20
Alert level G PLAT794_ALERT_5_G Check Predicted Bond Valency for Ga1 (3) 1.75 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 145
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 3 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 1 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 23/04/2007; check.def file version of 23/04/2007
Datablock 2007src0196 - ellipsoid plot

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