HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 17:25:20 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: 2005slh0246
Bond precision: C-C = 0.0106 A Wavelength=0.71073
Cell: a=10.9213(8) b=11.8985(7) c=14.8920(11)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1935.2(2) 1935.2(2)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C18 H13 N6, Br2 I ?
Sum formula C18 H13 Br2 I N6 C18 H13 Br2 I N6
Mr 600.03 600.06
Dx,g cm-3 2.059 2.060
Z 4 4
Mu (mm-1) 5.800 5.801
F000 1144.0 1144.0
F000' 1140.21
h,k,lmax 14,15,19 14,15,19
Nref 2519( 4440) 4405
Tmin,Tmax 0.051,0.235 0.128,0.325
Tmin' 0.038
Correction method= 'MULTI-SCAN'
Data completeness= 1.75(0.99) Theta(max)= 27.490
R(reflections)= 0.0441( 4005) wR2(reflections)= 0.1303( 4405)
S = 1.102 Npar= 245

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

Alert level B ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR) is > 1.50 Tmin and Tmax reported: 0.128 0.325 Tmin and Tmax expected: 0.053 0.235 RR = 1.758 Please check that your absorption correction is appropriate. PLAT060_ALERT_3_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.82 PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.75 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.10 Ratio
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.72 PLAT213_ALERT_2_C Atom C10 has ADP max/min Ratio ............. 4.00 prola PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for I1 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C18 H13 Br2 I1 N6 Atom count from the _atom_site data: C18 H12.99 Br2 I1 N6 ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.722 Tmax scaled 0.235 Tmin scaled 0.093 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 27.49 From the CIF: _reflns_number_total 4405 Count of symmetry unique reflns 2519 Completeness (_total/calc) 174.87% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1886 Fraction of Friedel pairs measured 0.749 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2005slh0246 - ellipsoid plot

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