checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2008src0980
Bond precision: C-C = 0.0045 A Wavelength=0.71073
Cell: a=8.1291(3) b=10.8097(4) c=11.8595(5)
alpha=109.321(2) beta=103.396(2) gamma=100.002(2)
Temperature: 120 K
Calculated Reported
Volume 920.42(7) 920.42(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C14.07 H16.20 Cl0.94 N2 O2 Si, Cl ?
Sum formula C14.07 H16.20 Cl1.94 N2 O2 Si C14 H16 CL2 N2 O2 SI
Mr 341.95 343.28
Dx,g cm-3 1.234 1.239
Z 2 2
Mu (mm-1) 0.412 0.422
F000 355.0 356.0
F000' 355.81
h,k,lmax 10,14,15 10,14,15
Nref 4210 4196
Tmin,Tmax 0.936,0.975
Tmin' 0.911
Correction method= Not given
Data completeness= Ratio = 0.997 Theta(max)= 27.480
R(reflections)= 0.0560( 3002) wR2(reflections)= 0.1558( 4196)
S = 1.036 Npar= 214

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

Alert level C PLAT301_ALERT_3_C Main Residue Disorder ......................... 9.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 Cl
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:C14 H16 Cl2 N2 O2 Si1 Atom count from the _atom_site data: C14.065 H16.19499 Cl1.935 N2 O 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 C14 H16 Cl2 N2 O2 Si TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 28.00 28.13 -0.13 H 32.00 32.39 -0.39 Cl 4.00 3.87 0.13 N 4.00 4.00 0.00 O 4.00 4.00 0.00 Si 2.00 2.00 0.00 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 43 PLAT605_ALERT_4_G Structure Contains Solvent Accessible VOIDS of . 161.00 A**3 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 6.80 Deg. C8 -C6 -CL6 1.555 1.555 1.555 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 6.10 Deg. C28 -C26 -CL26 1.555 1.555 1.555
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 5 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2008src0980 - ellipsoid plot

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