checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0940
Bond precision: C-C = 0.0066 A Wavelength=0.71073
Cell: a=7.2306(5) b=9.4023(8) c=9.5351(8)
alpha=119.096(4) beta=96.715(5) gamma=98.833(5)
Temperature: 120 K
Calculated Reported
Volume 545.76(8) 545.76(8)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C9 H13 Cl F N O Si ?
Sum formula C9 H13 Cl F N O Si C8 H12 CL F N O2 SI
Mr 233.74 236.73
Dx,g cm-3 1.422 1.441
Z 2 2
Mu (mm-1) 0.441 0.448
F000 244.0 246.0
F000' 244.55
h,k,lmax 9,12,12 9,12,12
Nref 2523 2511
Tmin,Tmax 0.870,0.965 0.855,0.965
Tmin' 0.851
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.995 Theta(max)= 27.500
R(reflections)= 0.0826( 2001) wR2(reflections)= 0.2356( 2511)
S = 1.064 Npar= 129

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

Alert level B DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 2.752 Test value = 1.700 PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 2.75 e/A**
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_weight 236.73 TEST: Calculate formula weight from _atom_site_* atom mass num sum C 12.01 9.00 108.10 H 1.01 13.00 13.10 N 14.01 1.00 14.01 O 16.00 1.00 16.00 Si 28.09 1.00 28.09 Cl 35.45 1.00 35.45 F 19.00 1.00 19.00 Calculated formula weight 233.75 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.90 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 236.73 PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
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:C8 H12 Cl1 F1 N1 O2 Si1 Atom count from the _atom_site data: C9 H13 Cl1 F1 N1 O1 Si1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G ALERT: Large difference may be due to a symmetry error - see SYMMG tests From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C8 H12 Cl F N O2 Si TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 16.00 18.00 -2.00 H 24.00 26.00 -2.00 Cl 2.00 2.00 0.00 F 2.00 2.00 0.00 N 2.00 2.00 0.00 O 4.00 2.00 2.00 Si 2.00 2.00 0.00
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 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 1 ALERT type 3 Indicator that the structure quality may be low 0 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008src0940 - ellipsoid plot

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