checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0013pbca
Bond precision: C-C = 0.0058 A Wavelength=0.71073
Cell: a=15.5741(6) b=14.8047(4) c=18.4602(8)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 4256.4(3) 4256.4(3)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C12 H12 N8 Zn2, C3 H7 N O ?
Sum formula C15 H19 N9 O Zn2 C7.50 H9.50 N4.50 O0.50 ZN
Mr 472.17 236.07
Dx,g cm-3 1.474 1.474
Z 8 16
Mu (mm-1) 2.277 2.277
F000 1920.0 1920.0
F000' 1924.87
h,k,lmax 20,19,23 20,19,23
Nref 4874 4866
Tmin,Tmax 0.554,0.796 0.478,0.804
Tmin' 0.417
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.480
R(reflections)= 0.0473( 3217) wR2(reflections)= 0.1143( 4866)
S = 1.014 Npar= 244

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

Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.49 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N53 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N63 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 8 PLAT302_ALERT_4_G Anion/Solvent Disorder ......................... 50.00 Perc.
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 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 1 ALERT type 3 Indicator that the structure quality may be low 5 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2009src0013pbca - ellipsoid plot

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