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 = 0.0085 A Wavelength=0.71073
Cell: a=5.1549(2) b=31.1802(12) c=5.4853(3)
alpha=90 beta=90.609(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 881.61(7) 881.61(7)
Space group P 21 P2(1)
Hall group P 2yb P 2yb
Moiety formula C19 H26 N, Br ?
Sum formula C19 H26 Br N C19 H26 Br N
Mr 348.31 348.32
Dx,g cm-3 1.312 1.312
Z 2 2
Mu (mm-1) 2.326 2.326
F000 364.0 364.0
F000' 363.53
h,k,lmax 6,37,6 6,37,6
Nref 1581[ 3100] 2043
Tmin,Tmax 0.756,0.890 0.722,0.893
Tmin' 0.705
Correction method= MULTI-SCAN
Data completeness= 1.29/0.66 Theta(max)= 25.020
R(reflections)= 0.0389( 1936) wR2(reflections)= 0.0900( 2043)
S = 1.063 Npar= 190

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.88
Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C19 H26 N
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _reflns_number_total 2043 Count of symmetry unique reflns 1581 Completeness (_total/calc) 129.22% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 462 Fraction of Friedel pairs measured 0.292 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 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

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