HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 13:20:59 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: 04src0794
Bond precision: C-C = 0.0086 A Wavelength=0.71073
Cell: a=13.648(3) b=17.348(3) c=33.734(8)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 7987(3) 7987(3)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C11 H23 Cl2 N4 O6 P3 ?
Sum formula C11 H23 Cl2 N4 O6 P3 C11 H23 Cl2 N4 O6 P3
Mr 471.14 471.14
Dx,g cm-3 1.567 1.567
Z 16 16
Mu (mm-1) 0.601 0.601
F000 3904.0 3904.0
F000' 3915.08
h,k,lmax 17,22,43 17,22,43
Nref 10013(18369) 18198
Tmin,Tmax 0.917,0.994 0.786,0.994
Tmin' 0.777
Correction method= 'MULTI-SCAN'
Data completeness= 1.82( 0.99) Theta(max)= 27.50
R(reflections)= 0.0613(12541) wR2(reflections)= 0.1362(18198)
S = 1.015 Npar= 955

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

Alert level A PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.83 Sigma PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ? PLAT213_ALERT_2_A Atom C12 has ADP max/min Ratio ............. 8.10 prolat PLAT213_ALERT_2_A Atom C13 has ADP max/min Ratio ............. 6.20 prolat PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 8.55 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 10.00 Ratio PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C13
Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C12
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.390 From the CIF: _refine_ls_abs_structure_Flack_su 0.060 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.39 PLAT213_ALERT_2_C Atom O7 has ADP max/min Ratio ............. 3.10 prolat PLAT213_ALERT_2_C Atom C14 has ADP max/min Ratio ............. 3.40 prolat PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.35 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P4 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for O7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N8 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.24 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9 PLAT352_ALERT_3_C Short N-H Bond (0.87A) N8 - H8N ... 0.76 Ang. PLAT352_ALERT_3_C Short N-H Bond (0.87A) N12 - H12N ... 0.75 Ang. PLAT352_ALERT_3_C Short N-H Bond (0.87A) N16 - H16N ... 0.70 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.43 Ang.
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 27.50 From the CIF: _reflns_number_total 18198 Count of symmetry unique reflns 10013 Completeness (_total/calc) 181.74% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 8185 Fraction of Friedel pairs measured 0.817 Are heavy atom types Z>Si present yes
7 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 16 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 3 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 04src0794 - ellipsoid plot

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