checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src1375
Bond precision: C-C = 0.0035 A Wavelength=0.71073
Cell: a=8.3358(6) b=26.3096(17) c=5.6923(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1248.39(14) 1248.39(14)
Space group P n m a ?
Hall group -P 2ac 2n ?
Moiety formula C18 H12 S ?
Sum formula C18 H12 S C18 H12 S
Mr 260.35 260.34
Dx,g cm-3 1.385 1.385
Z 4 4
Mu (mm-1) 0.239 0.239
F000 544.0 544.0
F000' 544.68
h,k,lmax 10,34,7 10,34,7
Nref 1468 1461
Tmin,Tmax 0.958,0.998 0.940,0.998
Tmin' 0.940
Correction method= AbsCorr=?
Data completeness= Ratio = 0.995 Theta(max)= 27.490
R(reflections)= 0.0629( 1201) wR2(reflections)= 0.1586( 1461)
S = 1.069 Npar= 88

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

Alert level A ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type has not been identified. See test ABSTY_01. PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing .. ? PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........ ?
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.72 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT120_ALERT_1_C Reported SPGR ? Inconsistent with Explicit Pnma PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_C Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_C Missing _cell_measurement_theta_min datum .... ?
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 8 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 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 2007src1375 - ellipsoid plot

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