checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src0942
Bond precision: C-C = 0.0053 A Wavelength=0.71073
Cell: a=9.2976(2) b=27.3184(5) c=8.7746(2)
alpha=90 beta=107.834(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2121.62(8) 2121.61(8)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C23 H18 Cl Mo N3 O3 ?
Sum formula C23 H18 Cl Mo N3 O3 C23 H18 Cl Mo N3 O3
Mr 515.79 515.79
Dx,g cm-3 1.615 1.615
Z 4 4
Mu (mm-1) 0.775 0.775
F000 1040.0 1040.0
F000' 1034.05
h,k,lmax 12,35,11 12,35,11
Nref 4854 4835
Tmin,Tmax 0.963,0.992 0.873,0.992
Tmin' 0.870
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.996 Theta(max)= 27.480
R(reflections)= 0.0461( 4434) wR2(reflections)= 0.0982( 4835)
S = 1.201 Npar= 288

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

Alert level B PLAT366_ALERT_2_B Short? C(sp?)-C(sp?) Bond C18 - C19 ... 1.28 Ang.
Alert level C PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct... 2 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.79 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.60 Ratio PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C15 - C16 ... 1.32 Ang. PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3A ... ? PLAT731_ALERT_1_C Bond Calc 0.93(4), Rep 0.930(18) ...... 2.22 su-Ra C20 -H20B 1.555 1.555
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 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 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 27/11/2007; check.def file version of 27/11/2007
Datablock 2007src0942 - ellipsoid plot

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