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 = 0.0061 A Wavelength=0.71073
Cell: a=12.6653(2) b=26.0651(4) c=24.2388(3)
alpha=90 beta=100.223(1) gamma=90
Temperature: 150 K
Calculated Reported
Volume 7874.7(2) 7874.7(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C63 H72 Cl3 Mo4 N11 O6 Si, C2 H3 N C63 H72 Cl3 Mo4 N11 O6 Si, C2 H3 N
Sum formula C65 H75 Cl3 Mo4 N12 O6 Si C65 H75 Cl3 Mo4 N12 O6 Si
Mr 1638.57 1638.57
Dx,g cm-3 1.382 1.382
Z 4 4
Mu (mm-1) 0.791 0.791
F000 3320.0 3320.0
F000' 3295.41
h,k,lmax 16,33,31 16,33,31
Nref 18061 17948
Tmin,Tmax 0.867,0.867 0.871,0.871
Tmin' 0.867
Correction method= MULTI-SCAN
Data completeness= 0.994 Theta(max)= 27.480
R(reflections)= 0.0443( 12139) wR2(reflections)= 0.1086( 17948)
S = 1.005 Npar= 866

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

Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.07 Ratio PLAT602_ALERT_2_A VERY LARGE Solvent Accessible VOID(S) in Structure !
Alert level B PLAT213_ALERT_2_B Atom O71B has ADP max/min Ratio ..... 4.20 oblat PLAT213_ALERT_2_B Atom O71A has ADP max/min Ratio ..... 4.20 oblat PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.44 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C15
Alert level C PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.20 prola PLAT213_ALERT_2_C Atom C17 has ADP max/min Ratio ..... 3.20 prola PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo3 -- Cl3 .. 5.33 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C81B PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C81A
Alert level G PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 51 PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 50.00 Perc.
2 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 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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