checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0112
Bond precision: C-C = 0.0038 A Wavelength=0.71073
Cell: a=10.5278(5) b=5.3937(2) c=27.1476(14)
alpha=90 beta=94.292(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1537.22(12) 1537.22(12)
Space group P 21/n P21/n
Hall group -P 2yn ?
Moiety formula C16 H23 N4 O ?
Sum formula C16 H23 N4 O C16 H23 N4 O
Mr 287.38 287.38
Dx,g cm-3 1.242 1.242
Z 4 4
Mu (mm-1) 0.080 0.080
F000 620.0 620.0
F000' 620.21
h,k,lmax 13,7,35 13,6,35
Nref 3514 3462
Tmin,Tmax 0.986,0.996 0.986,0.996
Tmin' 0.986
Correction method= MULTI-SCAN
Data completeness= 0.985 Theta(max)= 27.480
R(reflections)= 0.0782( 2524) wR2(reflections)= 0.1734( 3462)
S = 1.063 Npar= 253

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

Alert level A PLAT432_ALERT_2_A Short Inter X...Y Contact C16B .. C19B .. 2.84 Ang.
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.84 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT301_ALERT_3_C Main Residue Disorder ......................... 22.00 Perc. PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3B ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact C15B .. C19B .. 3.19 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C16B .. C18B .. 3.19 Ang. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT234_ALERT_4_C Large Hirshfeld Difference C16A -- C17A .. 0.11 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H23 N4 O
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2 PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF ...... 21.50 Deg. C14A -C13 -C14B 1.555 1.555 1.555
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 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 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2009src0112 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry