checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: Cl- O = 0.0033 A Wavelength=0.71073
Cell: a=7.9054(3) b=10.5443(4) c=5.9511(2)
alpha=90 beta=90 gamma=90
Temperature: 150 K
Calculated Reported
Volume 496.07(3) 496.07(3)
Space group P n a 21 Pna21
Hall group P 2c -2n P 2c -2n
Moiety formula Cl O4, H3 O, H2 O ?
Sum formula Cl H5 O6 Cl H5 O6
Mr 136.49 136.49
Dx,g cm-3 1.828 1.828
Z 4 4
Mu (mm-1) 0.706 0.706
F000 280.0 280.0
F000' 280.84
h,k,lmax 9,12,7 9,12,7
Nref 486[ 880] 716
Tmin,Tmax 0.838,0.900 0.843,0.901
Tmin' 0.838
Correction method= EMPIRICAL
Data completeness= 1.47/0.81 Theta(max)= 25.090
R(reflections)= 0.0374( 710) wR2(reflections)= 0.0971( 716)
S = 1.663 Npar= 78

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

Alert level B PLAT735_ALERT_1_B D-H Calc 0.98(4), Rep 0.982(8) ...... 5.00 su-Ra O5 -H2 1.555 1.555
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.500 From the CIF: _refine_ls_abs_structure_Flack_su 0.200 PLAT213_ALERT_2_C Atom O4 has ADP max/min Ratio ..... 3.40 oblat PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O5 PLAT735_ALERT_1_C D-H Calc 0.98(3), Rep 0.979(8) ...... 3.75 su-Ra O5 -H1 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.90(4), Rep 1.896(18) ...... 2.22 su-Ra H2 -O4 1.555 4.554
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 25.09 From the CIF: _reflns_number_total 716 Count of symmetry unique reflns 486 Completeness (_total/calc) 147.33% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 230 Fraction of Friedel pairs measured 0.473 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 7 PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.50
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 3 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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