checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2006src0567
Bond precision: C-C = 0.0187 A Wavelength=0.71073
Cell: a=14.8296(9) b=6.0926(3) c=15.4113(12)
alpha=90 beta=109.500(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1312.56(15) 1312.56(14)
Space group C c Cc
Hall group C -2yc ?
Moiety formula C4 H8 Cl4 N3 O2 P3 ?
Sum formula C4 H8 Cl4 N3 O2 P3 C4 H8 Cl4 N3 O2 P3
Mr 364.84 364.84
Dx,g cm-3 1.846 1.846
Z 4 4
Mu (mm-1) 1.255 1.255
F000 728.0 728.0
F000' 731.74
h,k,lmax 19,7,20 19,7,18
Nref 1507[ 3011] 1519
Tmin,Tmax 0.747,0.778 0.634,0.788
Tmin' 0.599
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.01[0.50] Theta(max)= 27.500
R(reflections)= 0.0658( 1242) wR2(reflections)= 0.1817( 1519)
S = 1.165 Npar= 146

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 ....... 0.78
Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 19
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.400 From the CIF: _refine_ls_abs_structure_Flack_su 0.300 PLAT213_ALERT_2_C Atom C2 has ADP max/min Ratio ............. 3.90 prola PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. N3 .. 3.29 Ang. PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.30 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C4 H8 Cl4 N3 O2 P3
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 1519 From the CIF: _diffrn_reflns_limit_ max hkl 17. 7. 18. From the CIF: _diffrn_reflns_limit_ min hkl -19. -7. -18. TEST1: Expected hkl limits for theta max Calculated maximum hkl 19. 7. 20. Calculated minimum hkl -19. -7. -20. 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 27.50 From the CIF: _reflns_number_total 1519 Count of symmetry unique reflns 1507 Completeness (_total/calc) 100.80% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 12 Fraction of Friedel pairs measured 0.008 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 14
1 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 1 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 3 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2006src0567 - ellipsoid plot

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