HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 10:55:51 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: 01sot097
Bond precision: C-C = 0.0089 A Wavelength=0.71073
Cell: a=14.6339(3) b=7.7463(1) c=35.8752(7)
alpha=90 beta=91.066(3) gamma=90
Calculated Reported
Volume 4066.06(13) 4066.06(13)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C20 H31 N O3 Si ?
Sum formula C20 H31 N O3 Si C20 H31 N O3 Si
Mr 361.55 361.55
Dx,g cm-3 1.181 1.181
Z 8 8
Mu (mm-1) 0.133 0.133
F000 1568.0 1568.0
F000' 1569.27
h,k,lmax 17,9,42 17,8,42
Nref 3598 3107
Tmin,Tmax 0.989,0.992 0.980,0.992
Tmin' 0.980
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.86 Theta(max)= 25.02
R(reflections)= 0.0824( 1445) wR2(reflections)= 0.2539( 3107)
S = 0.968 Npar= 227

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. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.86 PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00 Sigma PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.48 PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.27 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.92 Ratio
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _diffrn_reflns_theta_full 25.02 From the CIF: _reflns_number_total 3107 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3598 Completeness (_total/calc) 86.35% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.86 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C12 PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C18 PLAT430_ALERT_2_B Short Inter D...A Contact O3 .. N1 .. 2.80 Ang.
Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.254 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.103 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.10 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 47 Perc. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ............. 3.20 prolat PLAT213_ALERT_2_C Atom C19 has ADP max/min Ratio ............. 3.40 prolat 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 C12 - C14 ... 1.35 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C20 H31 N O3 Si
6 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 2 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 01sot097 - ellipsoid plot

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