HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 14:04:28 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: 04sjc002
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=8.5627(2) b=10.4508(6) c=35.5429(17)
alpha=90 beta=94.294(3) gamma=90
Calculated Reported
Volume 3171.7(2) 3171.7(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C33 H33 N3 O6 Pd S3 ?
Sum formula C33 H33 N3 O6 Pd S3 C33 H33 N3 O6 Pd S3
Mr 770.25 770.20
Dx,g cm-3 1.613 1.613
Z 4 4
Mu (mm-1) 0.834 0.834
F000 1576.0 1576.0
F000' 1574.08
h,k,lmax 11,13,46 11,13,45
Nref 7203 6374
Tmin,Tmax 0.923,0.992 0.921,0.992
Tmin' 0.920
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.88 Theta(max)= 27.39
R(reflections)= 0.0388( 5781) wR2(reflections)= 0.1104( 6374)
S = 1.811 Npar= 419

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.88
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.39 From the CIF: _diffrn_reflns_theta_full 27.39 From the CIF: _reflns_number_total 6374 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7203 Completeness (_total/calc) 88.49% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.88 PLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C2 - C3 ... 1.24 Ang. PLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C6 - C7 ... 1.23 Ang. PLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C10 - C11 ... 1.24 Ang.
Alert level C 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 0.064 Additional refinement cycles may be required. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.06
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 3 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 5 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

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 04sjc002 - ellipsoid plot

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