checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 06skc0058p21c
Bond precision: C-C = 0.0025 A Wavelength=0.71073
Cell: a=7.5550(3) b=10.9180(4) c=8.1170(2)
alpha=90 beta=111.565(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 622.67(4) 622.67(4)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C6 H18 N2, C2 O4, 2(H2 O) ?
Sum formula C8 H22 N2 O6 C8 H22 N2 O6
Mr 242.28 242.28
Dx,g cm-3 1.292 1.292
Z 2 2
Mu (mm-1) 0.109 0.109
F000 264.0 264.0
F000' 264.16
h,k,lmax 8,12,9 8,12,8
Nref 895 635
Tmin,Tmax 0.974,0.981 0.958,0.981
Tmin' 0.957
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.709 Theta(max)= 23.320
R(reflections)= 0.0323( 573) wR2(reflections)= 0.0821( 635)
S = 1.081 Npar= 85

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 23.32 From the CIF: _diffrn_reflns_theta_full 23.32 From the CIF: _reflns_number_total 635 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 895 Completeness (_total/calc) 70.95% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.71 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.71
Alert level B REFNR01_ALERT_3_B Ratio of reflections to parameters is < 8 for a centrosymmetric structure sine(theta)/lambda 0.5570 Proportion of unique data used 1.0000 Ratio reflections to parameters 7.4706 THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5570 PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.47
Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 7 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 29/04/2008; check.def file version of 22/04/2008
Datablock 06skc0058p21c - ellipsoid plot

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