checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0037 A Wavelength=0.71073
Cell: a=11.5930(7) b=12.0590(5) c=10.7530(7)
alpha=90 beta=105.680(2) gamma=90
Temperature: 293 K
Calculated Reported
Volume 1447.33(14) 1447.33(14)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C18 H12 S2 ?
Sum formula C18 H12 S2 C18 H12 S2
Mr 292.42 292.40
Dx,g cm-3 1.342 1.342
Z 4 4
Mu (mm-1) 0.353 0.353
F000 608.0 608.0
F000' 609.17
h,k,lmax 14,15,13 14,14,13
Nref 2959 2942
Tmin,Tmax 0.844,0.965
Tmin' 0.838
Correction method= Not given
Data completeness= 0.994 Theta(max)= 26.370
R(reflections)= 0.0557( 2434) wR2(reflections)= 0.1673( 2942)
S = 1.063 Npar= 181

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

Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C12 -- C13 .. 9.50 su
Alert level C CRYSC01_ALERT_1_C The word below has not been recognised as a standard identifier. unknown CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour. PLAT057_ALERT_3_C Correction for Absorption Required RT(exp) ... 1.14 PLAT213_ALERT_2_C Atom C12 has ADP max/min Ratio ..... 3.70 prola PLAT230_ALERT_2_C Hirshfeld Test Diff for S2 -- C11 .. 6.55 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C16 -- C17 .. 6.19 su 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 .... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C18 H12 S2
Alert level G PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 4 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 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 s92 - ellipsoid plot

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