HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 11:15:01 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: 01sot013
Bond precision: C-C = 0.0064 A Wavelength=0.71073
Cell: a=25.5294(5) b=18.9718(5) c=9.7130(2)
alpha=90 beta=103.111(2) gamma=90
Calculated Reported
Volume 4581.75(18) 4581.75(18)
Space group C c Cc
Hall group C -2yc ?
Moiety formula C26 H31 N3 O2 ?
Sum formula C26 H31 N3 O2 C26 H31 N3 O2
Mr 417.54 417.54
Dx,g cm-3 1.211 1.211
Z 8 8
Mu (mm-1) 0.077 0.077
F000 1792.0 1792.0
F000' 1792.68
h,k,lmax 28,21,10 28,21,10
Nref 3297( 6584) 6361
Tmin,Tmax 0.991,0.992 0.985,0.992
Tmin' 0.985
Correction method= 'MULTI-SCAN'
Data completeness= 1.93( 0.97) Theta(max)= 23.26
R(reflections)= 0.0567( 5398) wR2(reflections)= 0.1555( 6361)
S = 1.082 Npar= 560

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 0.480 Additional refinement cycles may be required. PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg. PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.48 PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.75 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.03 Ratio
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5556 PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 87 PerFit PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.24 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.84 Ratio PLAT230_ALERT_2_B Hirshfeld Test Diff for C10 - C11 .. 15.83 su PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C11 - C12 ... 1.33 Ang.
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.667 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. STRVA01_ALERT_4_C Flack test results are meaningless. From the CIF: _refine_ls_abs_structure_Flack -0.200 From the CIF: _refine_ls_abs_structure_Flack_su 1.700 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.70 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.67 e/A**3 PLAT230_ALERT_2_C Hirshfeld Test Diff for C36 - C37 .. 6.47 su PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT318_ALERT_2_C Check Hybridisation of N1 in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4 ... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C26 H31 N3 O2
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 23.26 From the CIF: _reflns_number_total 6361 Count of symmetry unique reflns 3297 Completeness (_total/calc) 192.93% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3064 Fraction of Friedel pairs measured 0.929 Are heavy atom types Z>Si present no
5 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 5 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 01sot013 - ellipsoid plot

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