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 = 0.0071 A Wavelength=0.71073
Cell: a=14.845(3) b=15.000(3) c=9.0450(18)
alpha=90 beta=115.04(3) gamma=90
Temperature: 150 K
Calculated Reported
Volume 1824.8(8) 1824.8(6)
Space group C c Cc
Hall group C -2yc ?
Moiety formula C21 H24 Br N O ?
Sum formula C21 H24 Br N O C21 H24 Br N O
Mr 386.31 386.32
Dx,g cm-3 1.406 1.406
Z 4 4
Mu (mm-1) 2.260 2.260
F000 800.0 800.0
F000' 799.12
h,k,lmax 19,19,11 19,19,11
Nref 2097[ 4185] 3768
Tmin,Tmax 0.620,0.893 0.613,0.895
Tmin' 0.576
Correction method= MULTI-SCAN
Data completeness= 1.80/0.90 Theta(max)= 27.440
R(reflections)= 0.0481( 3225) wR2(reflections)= 0.1159( 3768)
S = 1.024 Npar= 220

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

Alert level C PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT152_ALERT_1_C The Supplied and Calc. Volume s.u. Differ by ... 2 Units
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.44 From the CIF: _reflns_number_total 3768 Count of symmetry unique reflns 2097 Completeness (_total/calc) 179.69% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1671 Fraction of Friedel pairs measured 0.797 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 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 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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