checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 03hur152
Bond precision: C-C = 0.0081 A Wavelength=0.71073
Cell: a=11.738(2) b=12.1340(9) c=15.537(2)
alpha=90 beta=90 gamma=90
Temperature: 150 K
Calculated Reported
Volume 2212.9(5) 2212.9(5)
Space group P c a 21 Pca2(1)
Hall group P 2c -2ac P 2c -2ac
Moiety formula C10 H14 O3 S2 ?
Sum formula C10 H14 O3 S2 C10 H14 O3 S2
Mr 246.35 246.33
Dx,g cm-3 1.479 1.479
Z 8 8
Mu (mm-1) 0.465 0.465
F000 1040.0 1040.0
F000' 1042.43
h,k,lmax 13,14,18 12,14,18
Nref 2015[ 3867] 2762
Correction method= Not given
Data completeness= 1.37/0.71 Theta(max)= 24.940
R(reflections)= 0.0576( 2573) wR2(reflections)= 0.1412( 2762)
S = 1.161 Npar= 273

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.90 PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ... ? PLAT054_ALERT_1_A Medium Crystal Dimension Missing (or Error) ... ? PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ... ?
Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 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 C10 H14 O3 S2 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C10 H14 O3 S2
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 24.94 From the CIF: _reflns_number_total 2762 Count of symmetry unique reflns 2015 Completeness (_total/calc) 137.07% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 747 Fraction of Friedel pairs measured 0.371 Are heavy atom types Z>Si present yes PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 58 PLAT792_ALERT_1_G The Model has Chirality at C011 (Verify) .... R PLAT792_ALERT_1_G The Model has Chirality at C015 (Verify) .... R PLAT792_ALERT_1_G The Model has Chirality at C019 (Verify) .... S PLAT792_ALERT_1_G The Model has Chirality at C025 (Verify) .... S
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 10 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 2 ALERT type 3 Indicator that the structure quality may be low 4 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 03hur152 - ellipsoid plot

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