checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: ssf1337
Bond precision: C-C = 0.0020 A Wavelength=0.67100
Cell: a=4.8629(3) b=7.9978(5) c=16.5263(11)
alpha=96.951(1) beta=94.475(1) gamma=107.384(1)
Temperature: 120 K
Calculated Reported
Volume 604.44(7) 604.44(7)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C6 H10 O4, C6 H8 O4, 2(C4 H7 N2), 2(H2 O) ?
Sum formula C20 H36 N4 O10 C10 H18 N2 O5
Mr 492.53 246.26
Dx,g cm-3 1.353 1.353
Z 1 2
Mu (mm-1) 0.113 0.109
F000 264.0 264.0
F000' 263.95
h,k,lmax 6,10,21 6,10,21
Nref 2787 2668
Tmin,Tmax 0.991,0.993
Correction method= AbsCorr=NONE
Data completeness= Ratio = 0.957 Theta(max)= 25.830
R(reflections)= 0.0516( 2332) wR2(reflections)= 0.1504( 2668)
S = 1.051 Npar= 167

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

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.78 Ratio PLAT417_ALERT_2_B Short Inter D-H..H-D H1W .. H1W .. 1.81 Ang.
Alert level C ABSTY03_ALERT_1_C The _exptl_absorpt_correction_type has been given as none. However values have been given for Tmin and Tmax. Remove these if an absorption correction has not been applied. From the CIF: _exptl_absorpt_correction_T_min 0.991 From the CIF: _exptl_absorpt_correction_T_max 0.993 SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.060 Additional refinement cycles may be required. PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.06 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.96 Ratio PLAT432_ALERT_2_C Short Inter X...Y Contact O1B .. C32 .. 2.96 Ang. PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT731_ALERT_1_C Bond Calc 0.81(4), Rep 0.814(18) ...... 2.22 su-Ra O1W -H1W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.81(4), Rep 0.814(18) ...... 2.22 su-Ra O1W -H1W 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C4 H7 N2
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
0 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 6 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 4 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 ssf1337 - ellipsoid plot

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