HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 12:31:43 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: 01esp002
Bond precision: C-C = 0.0051 A Wavelength=0.71073
Cell: a=8.4889(2) b=11.5350(2) c=31.9275(6)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 3126.32(11) 3126.32(11)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C26 H33 Cl N4 O12 ?
Sum formula C26 H33 Cl N4 O12 C26 H33 Cl N4 O12
Mr 629.01 629.01
Dx,g cm-3 1.336 1.336
Z 4 4
Mu (mm-1) 0.188 0.188
F000 1320.0 1320.0
F000' 1321.34
h,k,lmax 10,13,38 10,13,38
Nref 3151( 5512) 5286
Tmin,Tmax 0.989,0.991 0.982,0.991
Tmin' 0.981
Correction method= 'MULTI-SCAN'
Data completeness= 1.68( 0.96) Theta(max)= 25.03
R(reflections)= 0.0498( 3997) wR2(reflections)= 0.1224( 5286)
S = 0.988 Npar= 389

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

Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.99 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N4 - C12 .. 5.15 su PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C17 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C20 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C26 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C26 H33 Cl N4 O12
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _reflns_number_total 5286 Count of symmetry unique reflns 3151 Completeness (_total/calc) 167.76% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2135 Fraction of Friedel pairs measured 0.678 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 1 ALERT type 3 Indicator that the structure quality may be low 5 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 01esp002 - ellipsoid plot

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