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 = 0.0075 A Wavelength=0.71073
Cell: a=5.9385(8) b=13.0338(19) c=10.4518(16)
alpha=90 beta=104.583(6) gamma=90
Temperature: 120 K
Calculated Reported
Volume 782.9(2) 782.9(2)
Space group P 21 P2(1)
Hall group P 2yb P 2yb
Moiety formula C17 H21 N O3 C17 H21 N O3
Sum formula C17 H21 N O3 C17 H21 N O3
Mr 287.35 287.35
Dx,g cm-3 1.219 1.219
Z 2 2
Mu (mm-1) 0.083 0.083
F000 308.0 308.0
F000' 308.14
h,k,lmax 7,16,13 7,15,13
Nref 1845[ 3533] 1489
Tmin,Tmax 0.994,0.999 0.990,0.999
Tmin' 0.990
Correction method= MULTI-SCAN
Data completeness= 0.81/0.42 Theta(max)= 27.300
R(reflections)= 0.0735( 1232) wR2(reflections)= 0.1968( 1489)
S = 1.131 Npar= 194

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

Alert level A REFLT03_ALERT_1_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.30 From the CIF: _diffrn_reflns_theta_full 27.30 From the CIF: _reflns_number_total 1489 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 1845 Completeness (_total/calc) 80.70% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.81 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.81
Alert level C PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) ..... 7.68 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 8
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 27.30 From the CIF: _reflns_number_total 1489 Count of symmetry unique reflns 1845 Completeness (_total/calc) 80.70% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no PLAT791_ALERT_4_G The Model has Chirality at C2 (Verify) .... R PLAT791_ALERT_4_G The Model has Chirality at C4 (Verify) .... S
3 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 3 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 4 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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