checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0034 A Wavelength=0.71073
Cell: a=30.1313(4) b=9.8927(2) c=23.0654(5)
alpha=90 beta=118.397(1) gamma=90
Temperature: 150 K
Calculated Reported
Volume 6048.1(2) 6048.0(2)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula 2(C27 H34 O9 P), C2 O, Cl4 Zn ?
Sum formula C56 H68 Cl4 O19 P2 Zn C28 H34 CL2 O9.50 P ZN0.50
Mr 1314.23 657.11
Dx,g cm-3 1.443 1.443
Z 4 8
Mu (mm-1) 0.707 0.707
F000 2736.0 2736.0
F000' 2741.60
h,k,lmax 39,12,29 39,12,29
Nref 6953 6841
Tmin,Tmax 0.858,0.893 0.849,0.895
Tmin' 0.844
Correction method= EMPIRICAL
Data completeness= 0.984 Theta(max)= 27.500
R(reflections)= 0.0428( 5450) wR2(reflections)= 0.1127( 6841)
S = 1.026 Npar= 397

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

Alert level B PLAT432_ALERT_2_B Short Inter X...Y Contact C18 .. O22 .. 2.76 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of O21
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.48 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 9.00 Perc.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 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 1 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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