checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0992
Bond precision: C-C = 0.0217 A Wavelength=0.71073
Cell: a=7.2720(15) b=7.4040(15) c=18.131(4)
alpha=86.13(3) beta=78.47(3) gamma=89.29(3)
Temperature: 120 K
Calculated Reported
Volume 954.3(4) 954.3(3)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C10 H6 Mo2 Nd2 O16 S2 ?
Sum formula C10 H6 Mo2 Nd2 O16 S2 C5 H3 MO ND O8 S
Mr 926.65 463.31
Dx,g cm-3 3.225 3.225
Z 2 4
Mu (mm-1) 6.938 6.937
F000 860.0 860.0
F000' 853.24
h,k,lmax 9,9,23 9,9,23
Nref 4391 4360
Tmin,Tmax 0.847,0.933 0.443,0.934
Tmin' 0.379
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.993 Theta(max)= 27.480
R(reflections)= 0.0728( 3500) wR2(reflections)= 0.1690( 4360)
S = 1.067 Npar= 277

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

Alert level B PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... b PLAT342_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 22
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 4.768 Test value = 4.500 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.12 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 4.77 e/A** PLAT213_ALERT_2_C Atom O36 has ADP max/min Ratio ............. 3.90 oblat PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 3000 Deg. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.30 Ratio
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 148
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2008src0992 - ellipsoid plot

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