HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 11:27:54 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 02src141
Bond precision: C-C = 0.0091 A Wavelength=0.71073
Cell: a=19.380(2) b=13.2761(11) c=13.0097(11)
alpha=90 beta=91.600(3) gamma=90
Calculated Reported
Volume 3346.0(5) 3346.0(5)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C14 H24 N3 O5 ?
Sum formula C14 H24 N3 O5 C14 H24 N3 O5
Mr 314.36 314.36
Dx,g cm-3 1.248 1.248
Z 8 8
Mu (mm-1) 0.095 0.095
F000 1352.0 1352.0
F000' 1352.69
h,k,lmax 23,15,15 23,15,15
Nref 5913 5259
Tmin,Tmax 0.981,0.986 0.981,0.986
Tmin' 0.981
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.89 Theta(max)= 25.03
R(reflections)= 0.0849( 2675) wR2(reflections)= 0.2612( 5259)
S = 1.013 Npar= 411

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

Alert level A SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20 Absolute value of the parameter shift to su ratio given 2.461 Additional refinement cycles may be required. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.89 PLAT080_ALERT_2_A Maximum Shift/Error ............................ 2.46 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT213_ALERT_2_A Atom C27 has ADP max/min Ratio ............. 6.10 prolat PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 9.85 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C25
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _diffrn_reflns_theta_full 25.03 From the CIF: _reflns_number_total 5259 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5913 Completeness (_total/calc) 88.94% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.89
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.601 Test value = 0.600 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.261 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.119 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT084_ALERT_2_C High R2 Value .................................. 0.26 PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT213_ALERT_2_C Atom C28 has ADP max/min Ratio ............. 4.00 prolat PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.82 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C25 - C26 ... 1.43 Ang.
8 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 02src141 - ellipsoid plot

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