HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 10:59:12 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: 02src154
Bond precision: C-C = 0.0084 A Wavelength=0.71073
Cell: a=26.860(3) b=10.0338(9) c=22.976(3)
alpha=90 beta=124.152(11) gamma=90
Calculated Reported
Volume 5124.4(12) 5124.3(10)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C33 H25 N O2 P, Br ?
Sum formula C33 H25 Br N O2 P C33 H25 Br N O2 P
Mr 578.41 578.42
Dx,g cm-3 1.500 1.500
Z 8 8
Mu (mm-1) 1.700 1.700
F000 2368.0 2368.0
F000' 2367.35
h,k,lmax 28,10,24 28,10,24
Nref 3132 3107
Tmin,Tmax 0.885,0.983 0.848,0.983
Tmin' 0.844
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 21.96
R(reflections)= 0.0493( 2378) wR2(reflections)= 0.1219( 3107)
S = 1.011 Npar= 353

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

Alert level A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 3.959 Additional refinement cycles may be required. THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5262 PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 21.96 Deg. PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00 Sigma PLAT080_ALERT_2_A Maximum Shift/Error ............................ 3.96 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.00 Ratio
Alert level B PLAT352_ALERT_3_B Short N-H Bond (0.87A) N1 - H1B ... 0.62 Ang.
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5262 Proportion of unique data used 1.0000 Ratio reflections to parameters 8.8017 PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.80 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 8
6 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 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 7 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 02src154 - ellipsoid plot

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