checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s93
Bond precision: C-C = 0.0038 A Wavelength=0.71073
Cell: a=17.648(3) b=12.6089(18) c=22.985(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 5114.7(14) 5114.6(15)
Space group P b c n Pbcn
Hall group -P 2n 2ab -P 2an 2ab
Moiety formula C44 H36 N16 Zn2, 4(Cl O4) ?
Sum formula C44 H36 Cl4 N16 O16 Zn2 C44 H36 Cl4 N16 O16 Zn2
Mr 1317.47 1317.43
Dx,g cm-3 1.711 1.711
Z 4 4
Mu (mm-1) 1.235 1.235
F000 2672.0 2672.0
F000' 2677.70
h,k,lmax 22,16,29 22,16,29
Nref 5761 5740
Tmin,Tmax 0.781,0.884 0.790,0.886
Tmin' 0.781
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.300
R(reflections)= 0.0418( 4698) wR2(reflections)= 0.1018( 5740)
S = 1.068 Npar= 370

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

Alert level C PLAT432_ALERT_2_C Short Inter X...Y Contact O1 .. C7 .. 2.96 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O3 .. C12 .. 2.95 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O12 .. C10 .. 2.94 Ang. PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit -P 2an 2ab PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl11
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 6.86
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 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 s93 - ellipsoid plot

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