HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 14:49:20 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: 00src130
Bond precision: C-C = 0.0085 A Wavelength=0.71073
Cell: a=9.5400(19) b=13.248(3) c=28.592(6)
alpha=90 beta=98.73(3) gamma=90
Calculated Reported
Volume 3571.8(13) 3571.6(12)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C44 H45 O4 Sb ?
Sum formula C44 H45 O4 Sb C44 H45 O4 Sb
Mr 759.56 759.55
Dx,g cm-3 1.413 1.413
Z 4 4
Mu (mm-1) 0.816 0.816
F000 1568.0 1568.0
F000' 1566.25
h,k,lmax 12,17,37 12,17,36
Nref 8207 7391
Tmin,Tmax 0.885,0.922 0.887,0.923
Tmin' 0.885
Correction method= 'MULTI-SCANS'
Data completeness= Ratio = 0.90 Theta(max)= 27.50
R(reflections)= 0.0577( 6026) wR2(reflections)= 0.1945( 7391)
S = 1.430 Npar= 443

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.90
Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C23 - C24 .. 7.76 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C34 - C35 .. 7.38 su PLAT330_ALERT_2_B Large Average Phenyl C-C Dist. C13 -C18 1.43 Ang. PLAT332_ALERT_2_B Large Phenyl C-C Range C1 -C6 0.28 Ang. PLAT332_ALERT_2_B Large Phenyl C-C Range C21 -C26 0.33 Ang. PLAT332_ALERT_2_B Large Phenyl C-C Range C34 -C39 0.29 Ang.
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 7391 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 8207 Completeness (_total/calc) 90.06% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.90 PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.98 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O4 - C32 .. 5.39 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C43 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C34 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.79 PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........ O4 PLAT320_ALERT_2_C Check Hybridisation of C33 in Main Residue . ? PLAT330_ALERT_2_C Large Average Phenyl C-C Dist. C34 -C39 1.41 Ang. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C1 -C6 1.36 Ang. PLAT332_ALERT_2_C Large Phenyl C-C Range C7 -C12 0.16 Ang. PLAT332_ALERT_2_C Large Phenyl C-C Range C13 -C18 0.22 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C27 - C28 ... 1.39 Ang. PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C20 - C21 ... 1.38 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C1 - C6 ... 1.22 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C3 - C4 ... 1.20 Ang. PLAT368_ALERT_2_C Short C(sp2)-C(sp2) Bond C22 - C23 ... 1.23 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C13 - C14 ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C16 - C17 ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C21 - C26 ... 1.56 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C23 - C24 ... 1.53 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C34 - C35 ... 1.55 Ang.
Alert level G ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type field, which should be only a single keyword. A literature citation should be included in the _exptl_absorpt_process_details field.
1 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 24 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 28 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 00src130 - ellipsoid plot

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