checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 05src0098
Bond precision: C-C = 0.0033 A Wavelength=0.71073
Cell: a=7.6644(6) b=28.644(4) c=13.768(2)
alpha=90 beta=104.291(9) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2929.1(6) 2929.1(7)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C25 H27 Cl3 N2 O2 Ti, C4 H8 O C25 H27 Cl3 N2 O2 Ti, C4 H8 O
Sum formula C29 H35 Cl3 N2 O3 Ti C29 H35 Cl3 N2 O3 Ti
Mr 613.81 613.84
Dx,g cm-3 1.392 1.392
Z 4 4
Mu (mm-1) 0.599 0.599
F000 1280.0 1280.0
F000' 1283.30
h,k,lmax 9,37,17 9,37,17
Nref 6708 6636
Tmin,Tmax 0.911,0.976 0.895,0.976
Tmin' 0.892
Correction method= MULTI-SCAN
Data completeness= 0.989 Theta(max)= 27.480
R(reflections)= 0.0443( 5018) wR2(reflections)= 0.1011( 6636)
S = 1.030 Npar= 347

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

Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C29 H35 Cl3 N2 O3 Ti1 Atom count from _chemical_formula_moiety:C30 H35 N2 O3 Ti1 PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n PLAT380_ALERT_4_G Check Incorrectly? Oriented X(sp2)-Methyl Moiety C21
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 2 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 13/08/2009; check.def file version of 12/08/2009
Datablock 05src0098 - ellipsoid plot

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